# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_068767742876_000-and-SM_039297821658_001-1709929932/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_068767742876_000-and-SM_039297821658_001-1709929932/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to real: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+03 variable _u_energy internal 2.306054801207e+01 variable _u_velocity internal 1.000000000000e-03 variable _u_force internal 2.306054801207e+01 variable _u_torque internal 2.306054801207e+01 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 9.869232667160e-01 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units real neighbor 2.0 bin # Angstroms timestep 1.0 # femtoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 352 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 6 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 400 angles reading dihedrals ... 384 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 13 = max # of 1-4 neighbors 17 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.008 seconds change_box all triclinic Changing box ... triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) 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 352 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 352==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 352==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 352>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 17 = max # of special neighbors special bonds CPU = 0.000 seconds if (${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)&&(352>0) then "kspace_modify slab 3.0" pair_modify mix sixthpower include /tmp/kim-shared-library-parameter-file-directory-XXXXXXDsBP5a/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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ mass oc14 15.999400 pair_coeff oc14 oc14 0.0500000000 3.6500000000 if """ $(is_typelabel(atom,ac3)) """ then """ mass ac3 26.981530 """ """ pair_coeff ac3 ac3 0.0350000000 4.7000000000 """ if """ $(is_typelabel(atom,ca+m)) """ then """ mass ca+m 40.080000 """ """ pair_coeff ca+m ca+m 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc21)) """ then """ mass oc21 15.999400 """ """ pair_coeff oc21 oc21 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc18)) """ then """ mass oc18 15.999400 """ """ pair_coeff oc18 oc18 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc16)) """ then """ mass oc16 15.999400 """ """ pair_coeff oc16 oc16 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc20)) """ then """ mass oc20 15.999400 """ """ pair_coeff oc20 oc20 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,ca+g)) """ then """ mass ca+g 40.080000 """ """ pair_coeff ca+g ca+g 0.2400000000 3.6000000000 """ if """ $(is_typelabel(atom,oc19)) """ then """ mass oc19 15.999400 """ """ pair_coeff oc19 oc19 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc17)) """ then """ mass oc17 15.999400 """ """ pair_coeff oc17 oc17 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,s')) """ then """ mass s' 32.064000 """ """ pair_coeff s' s' 0.2500000000 4.0270000000 """ if """ $(is_typelabel(atom,oc22)) """ then """ mass oc22 15.999400 """ """ pair_coeff oc22 oc22 0.1200000000 3.7000000000 """ if """ $(is_typelabel(atom,ca+h)) """ then """ mass ca+h 40.080000 """ """ pair_coeff ca+h ca+h 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,ac2)) """ then """ mass ac2 26.981530 """ """ pair_coeff ac2 ac2 0.0350000000 4.3000000000 """ if """ $(is_typelabel(atom,ca+e)) """ then """ mass ca+e 40.080000 """ """ pair_coeff ca+e ca+e 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc10)) """ then """ mass oc10 15.999400 """ """ pair_coeff oc10 oc10 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc7)) """ then """ mass oc7 15.999400 """ """ pair_coeff oc7 oc7 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,hoc)) """ then """ mass hoc 1.007970 """ """ pair_coeff hoc hoc 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc9)) """ then """ mass oc9 15.999400 """ """ pair_coeff oc9 oc9 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc6)) """ then """ mass oc6 15.999400 """ """ pair_coeff oc6 oc6 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,sc4)) """ then """ mass sc4 28.086000 """ """ pair_coeff sc4 sc4 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,oc8)) """ then """ mass oc8 15.999400 """ """ pair_coeff oc8 oc8 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc5)) """ then """ mass oc5 15.999400 """ """ pair_coeff oc5 oc5 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oap2)) """ then """ mass oap2 15.999400 """ """ pair_coeff oap2 oap2 0.0800000000 3.8000000000 """ if """ $(is_typelabel(atom,ca++)) """ then """ mass ca++ 40.080000 """ """ pair_coeff ca++ ca++ 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc1)) """ then """ mass sc1 28.086000 """ """ pair_coeff sc1 sc1 0.4000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc2)) """ then """ mass oc2 15.999400 """ """ pair_coeff oc2 oc2 0.0600000000 3.8000000000 """ if """ $(is_typelabel(atom,oc1)) """ then """ mass oc1 15.999400 """ """ pair_coeff oc1 oc1 0.0600000000 3.4000000000 """ if """ $(is_typelabel(atom,oc23)) """ then """ mass oc23 15.999400 """ """ pair_coeff oc23 oc23 0.0400000000 3.6000000000 """ if """ $(is_typelabel(atom,ce1)) """ then """ mass ce1 12.011150 """ """ pair_coeff ce1 ce1 0.0540000000 4.0100000000 """ if """ $(is_typelabel(atom,oe1)) """ then """ mass oe1 15.999400 """ """ pair_coeff oe1 oe1 0.3000000000 3.3000000000 """ if """ $(is_typelabel(atom,he1)) """ then """ mass he1 1.007970 """ """ pair_coeff he1 he1 0.0250000000 2.9000000000 """ if """ $(is_typelabel(atom,ac1)) """ then """ mass ac1 26.981530 """ """ pair_coeff ac1 ac1 0.5000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc3)) """ then """ mass oc3 15.999400 """ """ pair_coeff oc3 oc3 0.0600000000 3.6200000000 """ if """ $(is_typelabel(atom,oc4)) """ then """ mass oc4 15.999400 """ """ pair_coeff oc4 oc4 0.0600000000 3.5200000000 """ if """ $(is_typelabel(atom,ca+a)) """ then """ mass ca+a 40.080000 """ """ pair_coeff ca+a ca+a 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,Al)) """ then """ mass Al 26.982000 """ """ pair_coeff Al Al 3.2600000000 2.9760000000 """ if """ $(is_typelabel(atom,Ag)) """ then """ mass Ag 107.868000 """ """ pair_coeff Ag Ag 3.7300000000 3.0050000000 """ if """ $(is_typelabel(atom,Pd)) """ then """ mass Pd 106.400000 """ """ pair_coeff Pd Pd 5.0300000000 2.8680000000 """ if """ $(is_typelabel(atom,Pt)) """ then """ mass Pt 195.090000 """ """ pair_coeff Pt Pt 6.3800000000 2.8960000000 """ if """ $(is_typelabel(atom,Au)) """ then """ mass Au 196.967000 """ """ pair_coeff Au Au 4.3200000000 3.0030000000 """ if """ $(is_typelabel(atom,Ni)) """ then """ mass Ni 58.710000 """ """ pair_coeff Ni Ni 4.5900000000 2.5980000000 """ if """ $(is_typelabel(atom,Cu)) """ then """ mass Cu 63.546000 """ """ pair_coeff Cu Cu 3.8400000000 2.6610000000 """ if """ $(is_typelabel(atom,Pb)) """ then """ mass Pb 207.200000 """ """ pair_coeff Pb Pb 2.4700000000 3.6220000000 """ if """ $(is_typelabel(bond,ay1-oy7)) """ then """ bond_coeff ay1-oy7 2.0212 430.0000 0.0000 0.0000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ bond_coeff oc14-hoy 0.9450 495.0000 0.0000 0.0000 if """ $(is_typelabel(bond,ac3-oc18)) """ then """ bond_coeff ac3-oc18 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-ac3)) """ then """ bond_coeff oc18-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc16)) """ then """ bond_coeff ac3-oc16 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-ac3)) """ then """ bond_coeff oc16-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc21)) """ then """ bond_coeff ac3-oc21 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-ac3)) """ then """ bond_coeff oc21-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc19)) """ then """ bond_coeff ac3-oc19 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-ac3)) """ then """ bond_coeff oc19-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc17)) """ then """ bond_coeff ac3-oc17 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-ac3)) """ then """ bond_coeff oc17-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc20)) """ then """ bond_coeff ac3-oc20 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-ac3)) """ then """ bond_coeff oc20-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc21)) """ then """ bond_coeff hoy-oc21 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-hoy)) """ then """ bond_coeff oc21-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc18)) """ then """ bond_coeff hoy-oc18 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-hoy)) """ then """ bond_coeff oc18-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc16)) """ then """ bond_coeff hoy-oc16 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-hoy)) """ then """ bond_coeff oc16-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc20)) """ then """ bond_coeff hoy-oc20 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-hoy)) """ then """ bond_coeff oc20-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc19)) """ then """ bond_coeff hoy-oc19 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-hoy)) """ then """ bond_coeff oc19-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc17)) """ then """ bond_coeff hoy-oc17 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-hoy)) """ then """ bond_coeff oc17-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc10)) """ then """ bond_coeff ac2-oc10 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-ac2)) """ then """ bond_coeff oc10-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc7)) """ then """ bond_coeff ac2-oc7 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-ac2)) """ then """ bond_coeff oc7-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc9)) """ then """ bond_coeff ac2-oc9 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-ac2)) """ then """ bond_coeff oc9-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc6)) """ then """ bond_coeff ac2-oc6 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-ac2)) """ then """ bond_coeff oc6-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc8)) """ then """ bond_coeff ac2-oc8 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-ac2)) """ then """ bond_coeff oc8-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc5)) """ then """ bond_coeff ac2-oc5 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-ac2)) """ then """ bond_coeff oc5-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-hoc)) """ then """ bond_coeff oc10-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc10)) """ then """ bond_coeff hoc-oc10 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-hoc)) """ then """ bond_coeff oc7-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc7)) """ then """ bond_coeff hoc-oc7 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc9)) """ then """ bond_coeff hoc-oc9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-hoc)) """ then """ bond_coeff oc9-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc6)) """ then """ bond_coeff hoc-oc6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-hoc)) """ then """ bond_coeff oc6-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sc4)) """ then """ bond_coeff oc24-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc24)) """ then """ bond_coeff sc4-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc23)) """ then """ bond_coeff sc4-oc23 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc23-sc4)) """ then """ bond_coeff oc23-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc8)) """ then """ bond_coeff hoc-oc8 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-hoc)) """ then """ bond_coeff oc8-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc5)) """ then """ bond_coeff hoc-oc5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-hoc)) """ then """ bond_coeff oc5-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap2)) """ then """ bond_coeff hop-oap2 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap2-hop)) """ then """ bond_coeff oap2-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc1-oc1)) """ then """ bond_coeff sc1-oc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc1-sc1)) """ then """ bond_coeff oc1-sc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ce1-oe1)) """ then """ bond_coeff ce1-oe1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,oe1-ce1)) """ then """ bond_coeff oe1-ce1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,ce1-he1)) """ then """ bond_coeff ce1-he1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,he1-ce1)) """ then """ bond_coeff he1-ce1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,ce1-ce1)) """ then """ bond_coeff ce1-ce1 1.5150 299.6700 -501.7700 679.8100 """ if """ $(is_typelabel(bond,ac1-oc3)) """ then """ bond_coeff ac1-oc3 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc3-ac1)) """ then """ bond_coeff oc3-ac1 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac1-oc4)) """ then """ bond_coeff ac1-oc4 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-ac1)) """ then """ bond_coeff oc4-ac1 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc4)) """ then """ bond_coeff hoc-oc4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-hoc)) """ then """ bond_coeff oc4-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(angle,oy7-ay1-oy8)) """ then """ angle_coeff oy7-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy8 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy7-ay1-oy8 ba 0.0000 0.0000 2.0212 2.0433 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ angle_coeff sc3-oc12-sc3 174.5000 170.0000 0.0000 0.0000 angle_coeff sc3-oc12-sc3 bb 0.0000 1.6900 1.6900 angle_coeff sc3-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 if """ $(is_typelabel(angle,oc10-ac2-oc7)) """ then """ angle_coeff oc10-ac2-oc7 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc10)) """ then """ angle_coeff oc7-ac2-oc10 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc9)) """ then """ angle_coeff oc10-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc10)) """ then """ angle_coeff oc9-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc6)) """ then """ angle_coeff oc10-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc10)) """ then """ angle_coeff oc6-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc8)) """ then """ angle_coeff oc10-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc10)) """ then """ angle_coeff oc8-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc5)) """ then """ angle_coeff oc10-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc10)) """ then """ angle_coeff oc5-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc9)) """ then """ angle_coeff oc7-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc7)) """ then """ angle_coeff oc9-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc6)) """ then """ angle_coeff oc7-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc7)) """ then """ angle_coeff oc6-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc8)) """ then """ angle_coeff oc7-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc7)) """ then """ angle_coeff oc8-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc5)) """ then """ angle_coeff oc7-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc7)) """ then """ angle_coeff oc5-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc6)) """ then """ angle_coeff oc9-ac2-oc6 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc9)) """ then """ angle_coeff oc6-ac2-oc9 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc8)) """ then """ angle_coeff oc9-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc9)) """ then """ angle_coeff oc8-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc5)) """ then """ angle_coeff oc9-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc9)) """ then """ angle_coeff oc5-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc8)) """ then """ angle_coeff oc6-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc6)) """ then """ angle_coeff oc8-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc5)) """ then """ angle_coeff oc6-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc6)) """ then """ angle_coeff oc5-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc5)) """ then """ angle_coeff oc8-ac2-oc5 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc8)) """ then """ angle_coeff oc5-ac2-oc8 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,ac2-oc10-hoc)) """ then """ angle_coeff ac2-oc10-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc10-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc10-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc10-ac2)) """ then """ angle_coeff hoc-oc10-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc10-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc10-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc7-hoc)) """ then """ angle_coeff ac2-oc7-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc7-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc7-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc7-ac2)) """ then """ angle_coeff hoc-oc7-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc7-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc7-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc9-hoc)) """ then """ angle_coeff ac2-oc9-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc9-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc9-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc9-ac2)) """ then """ angle_coeff hoc-oc9-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc9-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc9-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc6-hoc)) """ then """ angle_coeff ac2-oc6-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc6-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc6-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc6-ac2)) """ then """ angle_coeff hoc-oc6-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc6-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc6-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoy-oc24-sc4)) """ then """ angle_coeff hoy-oc24-sc4 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sc4 bb 0.0000 0.9450 1.6800 """ """ angle_coeff hoy-oc24-sc4 ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,sc4-oc24-hoy)) """ then """ angle_coeff sc4-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc24-hoy bb 0.0000 0.9450 1.6800 """ """ angle_coeff sc4-oc24-hoy ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc24)) """ then """ angle_coeff oc24-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc23)) """ then """ angle_coeff oc24-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc23-sc4-oc24)) """ then """ angle_coeff oc23-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,ac2-oc8-hoc)) """ then """ angle_coeff ac2-oc8-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc8-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc8-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc8-ac2)) """ then """ angle_coeff hoc-oc8-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc8-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc8-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc5-hoc)) """ then """ angle_coeff ac2-oc5-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc5-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc5-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc5-ac2)) """ then """ angle_coeff hoc-oc5-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc5-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc5-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,oc1-sc1-oc1)) """ then """ angle_coeff oc1-sc1-oc1 109.5000 160.0000 0.0000 0.0000 """ """ angle_coeff oc1-sc1-oc1 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc1-sc1-oc1 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,sc4-oc23-sc4)) """ then """ angle_coeff sc4-oc23-sc4 149.0000 100.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc23-sc4 bb 0.0000 1.6800 1.6800 """ """ angle_coeff sc4-oc23-sc4 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc23-sc4-oc23)) """ then """ angle_coeff oc23-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oe1-ce1-he1)) """ then """ angle_coeff oe1-ce1-he1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff oe1-ce1-he1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff oe1-ce1-he1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-oe1)) """ then """ angle_coeff he1-ce1-oe1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff he1-ce1-oe1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff he1-ce1-oe1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-he1)) """ then """ angle_coeff he1-ce1-he1 107.6600 39.6410 -12.9210 -2.4318 """ """ angle_coeff he1-ce1-he1 bb 0.0000 1.0850 1.0850 """ """ angle_coeff he1-ce1-he1 ba 0.0000 0.0000 1.0850 1.0850 """ if """ $(is_typelabel(angle,ce1-oe1-ce1)) """ then """ angle_coeff ce1-oe1-ce1 106.0000 35.7454 -10.0067 -6.2720 """ """ angle_coeff ce1-oe1-ce1 bb 0.0000 1.4050 1.4050 """ """ angle_coeff ce1-oe1-ce1 ba 0.0000 0.0000 1.4050 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-oe1)) """ then """ angle_coeff ce1-ce1-oe1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff ce1-ce1-oe1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff ce1-ce1-oe1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,oe1-ce1-ce1)) """ then """ angle_coeff oe1-ce1-ce1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff oe1-ce1-ce1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff oe1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-he1)) """ then """ angle_coeff ce1-ce1-he1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff ce1-ce1-he1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff ce1-ce1-he1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-ce1)) """ then """ angle_coeff he1-ce1-ce1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff he1-ce1-ce1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff he1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,oc3-ac1-oc3)) """ then """ angle_coeff oc3-ac1-oc3 111.5000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc3 bb 0.0000 1.9800 1.9800 """ """ angle_coeff oc3-ac1-oc3 ba 0.0000 0.0000 1.9800 1.9800 """ if """ $(is_typelabel(angle,oc3-ac1-oc4)) """ then """ angle_coeff oc3-ac1-oc4 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc4 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc3-ac1-oc4 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc3)) """ then """ angle_coeff oc4-ac1-oc3 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc3 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc4-ac1-oc3 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc4)) """ then """ angle_coeff oc4-ac1-oc4 121.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc4 bb 0.0000 1.8100 1.8100 """ """ angle_coeff oc4-ac1-oc4 ba 0.0000 0.0000 1.8100 1.8100 """ if """ $(is_typelabel(angle,ac1-oc3-ac1)) """ then """ angle_coeff ac1-oc3-ac1 156.7000 110.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc3-ac1 bb 0.0000 1.9800 1.9800 """ """ angle_coeff ac1-oc3-ac1 ba 0.0000 0.0000 1.9800 1.9800 """ if """ $(is_typelabel(angle,hoc-oc4-ac1)) """ then """ angle_coeff hoc-oc4-ac1 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc4-ac1 bb 0.0000 0.9290 1.8100 """ """ angle_coeff hoc-oc4-ac1 ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(angle,ac1-oc4-hoc)) """ then """ angle_coeff ac1-oc4-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc4-hoc bb 0.0000 0.9290 1.8100 """ """ angle_coeff ac1-oc4-hoc ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-sy1)) """ then """ dihedral_coeff oy8-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy8)) """ then """ dihedral_coeff sy1-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ dihedral_coeff sc3-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 dihedral_coeff sc3-oc12-sc3-oc14 aat 0.0000 111.0000 174.5000 dihedral_coeff sc3-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 dihedral_coeff sc3-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 dihedral_coeff sc3-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 dihedral_coeff sc3-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 if """ $(is_typelabel(dihedral,oc7-ac2-oc10-hoc)) """ then """ dihedral_coeff oc7-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc7)) """ then """ dihedral_coeff hoc-oc10-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc10-hoc)) """ then """ dihedral_coeff oc9-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc9)) """ then """ dihedral_coeff hoc-oc10-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc10-hoc)) """ then """ dihedral_coeff oc6-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc6)) """ then """ dihedral_coeff hoc-oc10-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc10-hoc)) """ then """ dihedral_coeff oc8-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc8)) """ then """ dihedral_coeff hoc-oc10-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc10-hoc)) """ then """ dihedral_coeff oc5-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc5)) """ then """ dihedral_coeff hoc-oc10-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc7-hoc)) """ then """ dihedral_coeff oc10-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc10)) """ then """ dihedral_coeff hoc-oc7-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc7-hoc)) """ then """ dihedral_coeff oc9-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc9)) """ then """ dihedral_coeff hoc-oc7-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc7-hoc)) """ then """ dihedral_coeff oc6-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc6)) """ then """ dihedral_coeff hoc-oc7-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc7-hoc)) """ then """ dihedral_coeff oc8-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc8)) """ then """ dihedral_coeff hoc-oc7-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc7-hoc)) """ then """ dihedral_coeff oc5-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc5)) """ then """ dihedral_coeff hoc-oc7-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc9-hoc)) """ then """ dihedral_coeff oc10-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc10)) """ then """ dihedral_coeff hoc-oc9-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc9-hoc)) """ then """ dihedral_coeff oc7-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc7)) """ then """ dihedral_coeff hoc-oc9-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc9-hoc)) """ then """ dihedral_coeff oc6-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc6)) """ then """ dihedral_coeff hoc-oc9-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc9-hoc)) """ then """ dihedral_coeff oc8-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc8)) """ then """ dihedral_coeff hoc-oc9-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc9-hoc)) """ then """ dihedral_coeff oc5-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc5)) """ then """ dihedral_coeff hoc-oc9-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc6-hoc)) """ then """ dihedral_coeff oc10-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc10)) """ then """ dihedral_coeff hoc-oc6-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc6-hoc)) """ then """ dihedral_coeff oc7-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc7)) """ then """ dihedral_coeff hoc-oc6-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc6-hoc)) """ then """ dihedral_coeff oc9-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc9)) """ then """ dihedral_coeff hoc-oc6-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc6-hoc)) """ then """ dihedral_coeff oc8-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc8)) """ then """ dihedral_coeff hoc-oc6-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc6-hoc)) """ then """ dihedral_coeff oc5-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc5)) """ then """ dihedral_coeff hoc-oc6-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc8-hoc)) """ then """ dihedral_coeff oc10-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc10)) """ then """ dihedral_coeff hoc-oc8-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc8-hoc)) """ then """ dihedral_coeff oc7-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc7)) """ then """ dihedral_coeff hoc-oc8-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc8-hoc)) """ then """ dihedral_coeff oc9-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc9)) """ then """ dihedral_coeff hoc-oc8-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc8-hoc)) """ then """ dihedral_coeff oc6-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc6)) """ then """ dihedral_coeff hoc-oc8-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc8-hoc)) """ then """ dihedral_coeff oc5-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc5)) """ then """ dihedral_coeff hoc-oc8-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc5-hoc)) """ then """ dihedral_coeff oc10-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc10)) """ then """ dihedral_coeff hoc-oc5-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc5-hoc)) """ then """ dihedral_coeff oc7-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc7)) """ then """ dihedral_coeff hoc-oc5-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc5-hoc)) """ then """ dihedral_coeff oc9-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc9)) """ then """ dihedral_coeff hoc-oc5-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc5-hoc)) """ then """ dihedral_coeff oc6-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc6)) """ then """ dihedral_coeff hoc-oc5-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc5-hoc)) """ then """ dihedral_coeff oc8-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc8)) """ then """ dihedral_coeff hoc-oc5-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc23)) """ then """ dihedral_coeff hoy-oc24-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc24-hoy)) """ then """ dihedral_coeff oc23-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc23-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc24)) """ then """ dihedral_coeff hoy-oc24-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc24-hoy)) """ then """ dihedral_coeff oc24-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc24-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc23-sc4)) """ then """ dihedral_coeff oc24-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc24)) """ then """ dihedral_coeff sc4-oc23-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc23-sc4)) """ then """ dihedral_coeff oc23-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc23)) """ then """ dihedral_coeff sc4-oc23-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,he1-ce1-oe1-ce1)) """ then """ dihedral_coeff he1-ce1-oe1-ce1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-he1)) """ then """ dihedral_coeff ce1-oe1-ce1-he1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-ce1-oe1-ce1)) """ then """ dihedral_coeff ce1-ce1-oe1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-ce1)) """ then """ dihedral_coeff ce1-oe1-ce1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-oe1)) """ then """ dihedral_coeff oe1-ce1-ce1-oe1 2.6500 0.0000 0.5000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 aat 0.0000 107.5000 107.5000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 107.5000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-he1)) """ then """ dihedral_coeff oe1-ce1-ce1-he1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-he1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff oe1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-he1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-oe1)) """ then """ dihedral_coeff he1-ce1-ce1-oe1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff he1-ce1-ce1-oe1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff he1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-he1)) """ then """ dihedral_coeff he1-ce1-ce1-he1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 """ """ dihedral_coeff he1-ce1-ce1-he1 aat 0.0000 110.7700 110.7700 """ """ dihedral_coeff he1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-he1 bb13 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.7700 110.7700 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc3-ac1)) """ then """ dihedral_coeff oc3-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc3)) """ then """ dihedral_coeff ac1-oc3-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc3-ac1)) """ then """ dihedral_coeff oc4-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc4)) """ then """ dihedral_coeff ac1-oc3-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc4-hoc)) """ then """ dihedral_coeff oc3-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc3-ac1-oc4-hoc bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc3)) """ then """ dihedral_coeff hoc-oc4-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc3 bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc4-hoc)) """ then """ dihedral_coeff oc4-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc4-ac1-oc4-hoc bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc4)) """ then """ dihedral_coeff hoc-oc4-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc4 bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.6323999999999996291 variable xhi_orig string $(xhi) variable xhi_orig string 5.6323999999999996291 variable ylo_orig string $(ylo) variable ylo_orig string -7.3849999999999997868 variable yhi_orig string $(yhi) variable yhi_orig string 7.3849999999999997868 variable zlo_orig string $(zlo) variable zlo_orig string -11.243499999999999162 variable zhi_orig string $(zhi) variable zhi_orig string 11.243499999999999162 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 -5.6042379999999996087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.604238 -7.385 -11.2435) to (5.604238 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.2435) to (5.604238 7.348075 11.2435) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) 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) = 0.29502795 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020994347 estimated relative force accuracy = 6.3223852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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 = 2 3 4 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5490515 -2.8093525 29740.559 24538.499 28494.814 -390.32746 -76.118855 411.76845 -64.785208 29351.649 24217.616 28122.195 -385.22325 -75.123469 406.38386 Loop time of 1.623e-06 on 1 procs for 0 steps with 352 atoms 61.6% 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 | | 1.623e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192468 ave 192468 max 192468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192468 Ave neighs/atom = 546.78409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27230.486468366383633 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 -5.6056460999999995209 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6056461 -7.348075 -11.187282) to (5.6056461 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.187282) to (5.6056461 7.3499212 11.187282) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) 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) = 0.29218377 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00026772708 estimated relative force accuracy = 8.0625214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5485401 -2.8094836 28614.026 23579.55 27366.892 -381.67756 -76.06092 414.49732 -64.788232 28239.848 23271.206 27009.023 -376.68647 -75.066291 409.07705 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192366 ave 192366 max 192366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192366 Ave neighs/atom = 546.49432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26173.359139272546599 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 -5.6070542000000003213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6070542 -7.3499212 -11.190093) to (5.6070542 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.190093) to (5.6070542 7.3517675 11.190093) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) 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) = 0.29500348 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021022446 estimated relative force accuracy = 6.3308472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5480273 -2.8096104 27489.393 22621.99 26240.444 -372.73183 -75.982918 417.24252 -64.791156 27129.922 22326.168 25897.305 -367.85772 -74.98931 411.78635 Loop time of 8.51e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192240 ave 192240 max 192240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192240 Ave neighs/atom = 546.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25117.798266663750837 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 -5.6084622999999993453 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6084623 -7.3517675 -11.192904) to (5.6084623 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.192904) to (5.6084623 7.3536138 11.192904) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) 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) = 0.29499125 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021036509 estimated relative force accuracy = 6.3350821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.547515 -2.809732 26367.794 21666.801 25116.111 -364.11201 -75.908856 419.97812 -64.793961 26022.989 21383.47 24787.674 -359.35061 -74.916216 414.48618 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192110 ave 192110 max 192110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192110 Ave neighs/atom = 545.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24064.710983954042604 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 -5.6098703999999992575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6098704 -7.3536138 -11.195715) to (5.6098704 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.195715) to (5.6098704 7.35546 11.195715) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) 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) = 0.29497902 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002105058 estimated relative force accuracy = 6.3393197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5470019 -2.8098475 25248.207 20713.684 23994.487 -355.33513 -75.832924 422.72465 -64.796623 24918.043 20442.817 23680.717 -350.68851 -74.841277 417.19679 Loop time of 5.01e-07 on 1 procs for 0 steps with 352 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191910 ave 191910 max 191910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191910 Ave neighs/atom = 545.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23013.859207928857359 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 -5.6112784999999991697 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6112785 -7.35546 -11.198526) to (5.6112785 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.198526) to (5.6112785 7.3573062 11.198526) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) 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) = 0.29496679 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002106466 estimated relative force accuracy = 6.3435598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5464848 -2.809957 24131.065 19762.628 22876.313 -346.16167 -75.770294 425.45098 -64.799149 23815.509 19504.198 22577.165 -341.635 -74.779466 419.88748 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191836 ave 191836 max 191836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191836 Ave neighs/atom = 544.98864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21965.624205412823358 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 -5.6126865999999999701 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6126866 -7.3573062 -11.201337) to (5.6126866 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.201337) to (5.6126866 7.3591525 11.201337) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) 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) = 0.29495457 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021078749 estimated relative force accuracy = 6.3478026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5459765 -2.8100636 23015.867 18813.302 21758.893 -337.44616 -75.710531 428.1884 -64.801606 22714.895 18567.285 21474.357 -333.03347 -74.720485 422.58909 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191682 ave 191682 max 191682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191682 Ave neighs/atom = 544.55114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20918.845900358701329 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 -5.6140946999999998823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6140947 -7.3591525 -11.204148) to (5.6140947 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.204148) to (5.6140947 7.3609988 11.204148) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) 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) = 0.29494234 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021092846 estimated relative force accuracy = 6.352048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.545463 -2.8101635 21903.273 17866.185 20644.48 -328.60499 -75.638473 430.91967 -64.803911 21616.85 17632.554 20374.517 -324.30791 -74.649369 425.28464 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191612 ave 191612 max 191612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191612 Ave neighs/atom = 544.35227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19874.640376718190964 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 -5.6155027999999997945 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6155028 -7.3609988 -11.206959) to (5.6155028 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.206959) to (5.6155028 7.362845 11.206959) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) 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) = 0.29493011 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106953 estimated relative force accuracy = 6.3562961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5449503 -2.8102605 20792.55 16920.42 19531.467 -319.94636 -75.581952 433.6438 -64.806147 20520.651 16699.156 19276.059 -315.7625 -74.593587 427.97315 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191450 ave 191450 max 191450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191450 Ave neighs/atom = 543.89205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18831.955692476905824 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 -5.6169108999999997067 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6169109 -7.362845 -11.209769) to (5.6169109 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.209769) to (5.6169109 7.3646912 11.209769) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) 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) = 0.29491789 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121067 estimated relative force accuracy = 6.3605467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5444371 -2.8103499 19685.215 15976.83 18421.406 -310.95092 -75.52587 436.38067 -64.808209 19427.796 15767.906 18180.515 -306.8847 -74.538239 430.67424 Loop time of 4.5e-07 on 1 procs for 0 steps with 352 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191300 ave 191300 max 191300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191300 Ave neighs/atom = 543.46591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17792.072275136601093 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 -5.6183189999999996189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.618319 -7.3646912 -11.21258) to (5.618319 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.21258) to (5.618319 7.3665375 11.21258) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) 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) = 0.29490566 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021135191 estimated relative force accuracy = 6.3648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.543923 -2.8104338 18580.433 15035.465 17313.33 -302.30577 -75.462765 439.11147 -64.810143 18337.462 14838.851 17086.928 -298.35259 -74.475959 433.36932 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191174 ave 191174 max 191174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191174 Ave neighs/atom = 543.10795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16754.413611044463323 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 -5.6197270999999995311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6197271 -7.3665375 -11.215391) to (5.6197271 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.215391) to (5.6197271 7.3683837 11.215391) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) 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) = 0.29489344 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021149323 estimated relative force accuracy = 6.3690558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5434096 -2.8105147 17476.764 14095.867 16207.122 -293.86491 -75.408233 441.83732 -64.812009 17248.225 13911.54 15995.186 -290.02211 -74.42214 436.05953 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190988 ave 190988 max 190988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190988 Ave neighs/atom = 542.57955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15718.316782691286789 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 -5.6211351999999994433 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6211352 -7.3683837 -11.218202) to (5.6211352 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.218202) to (5.6211352 7.37023 11.218202) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) 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) = 0.29488121 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021163464 estimated relative force accuracy = 6.3733143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5428959 -2.8105898 16375.206 13158.291 15103.664 -285.3012 -75.354127 444.57898 -64.813741 16161.072 12986.224 14906.157 -281.57039 -74.368741 438.76534 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190836 ave 190836 max 190836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190836 Ave neighs/atom = 542.14773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14684.484348564797983 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 -5.6225432999999993555 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6225433 -7.37023 -11.221013) to (5.6225433 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.221013) to (5.6225433 7.3720762 11.221013) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) 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) = 0.29486899 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021177614 estimated relative force accuracy = 6.3775755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5423826 -2.8106588 15277.406 12222.496 14002.492 -276.63805 -75.290367 447.31158 -64.815332 15077.627 12062.666 13819.386 -273.02052 -74.305815 441.4622 Loop time of 8.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190740 ave 190740 max 190740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190740 Ave neighs/atom = 541.875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13653.226289240830738 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 -5.6239514000000001559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6239514 -7.3720762 -11.223824) to (5.6239514 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.223824) to (5.6239514 7.3739225 11.223824) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) 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) = 0.29485677 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021191772 estimated relative force accuracy = 6.3818392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5418635 -2.8107222 14181.619 11289.246 12903.354 -268.42255 -75.243071 450.0424 -64.816794 13996.17 11141.62 12734.62 -264.91246 -74.259138 444.15731 Loop time of 1.062e-06 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190624 ave 190624 max 190624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190624 Ave neighs/atom = 541.54545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12624.136702228703143 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 -5.6253595000000000681 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6253595 -7.3739225 -11.226635) to (5.6253595 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.226635) to (5.6253595 7.3757687 11.226635) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) 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) = 0.29484455 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021205939 estimated relative force accuracy = 6.3861055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5413505 -2.8107819 13086.908 10358.107 11806.095 -260.16031 -75.180204 452.76827 -64.81817 12915.774 10222.657 11651.71 -256.75826 -74.197093 446.84754 Loop time of 8.02e-07 on 1 procs for 0 steps with 352 atoms 124.7% 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 | | 8.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190502 ave 190502 max 190502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190502 Ave neighs/atom = 541.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11596.713417318314896 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 -5.6267675999999999803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6267676 -7.3757687 -11.229446) to (5.6267676 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.229446) to (5.6267676 7.377615 11.229446) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) 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) = 0.29483233 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021220115 estimated relative force accuracy = 6.3903745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5408368 -2.8108345 11996.311 9428.5796 10711.387 -251.46817 -75.123351 455.49219 -64.819383 11839.439 9305.2846 10571.317 -248.17978 -74.140983 449.53584 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190370 ave 190370 max 190370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190370 Ave neighs/atom = 540.82386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10572.013483697141055 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 -5.6281756999999998925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6281757 -7.377615 -11.232256) to (5.6281757 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.232256) to (5.6281757 7.3794612 11.232256) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) 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) = 0.29482011 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021234299 estimated relative force accuracy = 6.3946461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5403223 -2.810885 10906.024 8500.5896 9618.4067 -242.97916 -75.067756 458.23537 -64.820549 10763.409 8389.4297 9492.6294 -239.80178 -74.086115 452.24315 Loop time of 3.5e-07 on 1 procs for 0 steps with 352 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190266 ave 190266 max 190266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190266 Ave neighs/atom = 540.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9548.4891854604429682 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 -5.6295837999999998047 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6295838 -7.3794612 -11.235067) to (5.6295838 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.235067) to (5.6295838 7.3813075 11.235067) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) 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) = 0.29480789 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021248492 estimated relative force accuracy = 6.3989203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5398081 -2.8109289 9818.7524 7574.6435 8528.1631 -234.19848 -75.005584 460.96762 -64.82156 9690.3552 7475.5919 8416.6426 -231.13593 -74.024756 454.93967 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190128 ave 190128 max 190128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190128 Ave neighs/atom = 540.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8527.529892454173023 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 -5.6309918999999997169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6309919 -7.3813075 -11.237878) to (5.6309919 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.237878) to (5.6309919 7.3831537 11.237878) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) 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) = 0.29479567 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021262694 estimated relative force accuracy = 6.4031972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5392937 -2.810967 8734.0273 6650.7871 7440.5339 -225.93782 -74.958023 463.67527 -64.822439 8619.8148 6563.8165 7343.236 -222.98329 -73.977817 457.61191 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189964 ave 189964 max 189964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189964 Ave neighs/atom = 539.67045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7508.9557642494801257 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 -5.6323999999999996291 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6324 -7.3831537 -11.240689) to (5.6324 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.240689) to (5.6324 7.385 11.240689) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) 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) = 0.29193772 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027135154 estimated relative force accuracy = 8.1716711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5387801 -2.8110005 7651.3231 5728.5622 6355.2425 -217.52666 -74.918088 466.39014 -64.823213 7551.2688 5653.6513 6272.1367 -214.68212 -73.938404 460.29128 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189840 ave 189840 max 189840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189840 Ave neighs/atom = 539.31818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6492.3522715200433595 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 -5.6338081000000004295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6338081 -7.385 -11.2435) to (5.6338081 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.2435) to (5.6338081 7.3868463 11.2435) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) 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) = 0.29477124 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021291124 estimated relative force accuracy = 6.4117587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5382634 -2.8110292 6570.2713 4808.5615 5271.0615 -209.19396 -74.86126 469.11889 -64.823874 6484.3536 4745.6812 5202.1332 -206.45838 -73.88232 462.98435 Loop time of 7.92e-07 on 1 procs for 0 steps with 352 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189656 ave 189656 max 189656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189656 Ave neighs/atom = 538.79545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5477.389336484832711 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6352162 -7.3868463 -11.246311) to (5.6352162 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.246311) to (5.6352162 7.3886925 11.246311) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) 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) = 0.29191185 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027173538 estimated relative force accuracy = 8.1832304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.53775 -2.8110535 5491.6189 3890.4076 4189.6157 -200.92509 -74.819572 471.83688 -64.824435 5419.8065 3839.5338 4134.8293 -198.29765 -73.841176 465.66679 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 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 | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189512 ave 189512 max 189512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189512 Ave neighs/atom = 538.38636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4464.7231838135885482 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6366243 -7.3886925 -11.249122) to (5.6366243 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.249122) to (5.6366243 7.3905388 11.249122) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) 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) = 0.29189892 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027192747 estimated relative force accuracy = 8.189015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.537235 -2.8110721 4415.0215 2974.6637 3109.9102 -193.02595 -74.776532 474.5758 -64.824864 4357.2874 2935.7648 3069.2428 -190.5018 -73.798699 468.3699 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189382 ave 189382 max 189382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189382 Ave neighs/atom = 538.01705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3454.0983212730448031 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6380324 -7.3905388 -11.251933) to (5.6380324 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.251933) to (5.6380324 7.392385 11.251933) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) 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) = 0.29473459 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021333834 estimated relative force accuracy = 6.4246206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5367181 -2.8110841 3340.7818 2060.7552 2032.576 -184.50384 -74.715834 477.29927 -64.82514 3297.0953 2033.8072 2005.9965 -182.09113 -73.738795 471.05775 Loop time of 8.01e-07 on 1 procs for 0 steps with 352 atoms 124.8% 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 | | 8.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189266 ave 189266 max 189266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189266 Ave neighs/atom = 537.6875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2445.6330219577343996 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6394405 -7.392385 -11.254743) to (5.6394405 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.254743) to (5.6394405 7.3942312 11.254743) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) 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) = 0.29472238 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021348088 estimated relative force accuracy = 6.4289132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5362029 -2.811093 2268.5872 1148.3682 957.22571 -176.44068 -74.689197 480.01528 -64.825345 2238.9215 1133.3513 944.70832 -174.13341 -73.712506 473.73825 Loop time of 8.11e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189112 ave 189112 max 189112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189112 Ave neighs/atom = 537.25 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1438.9936806283747046 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6408486 -7.3942312 -11.257554) to (5.6408486 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.257554) to (5.6408486 7.3960775 11.257554) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) 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) = 0.29186013 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027250439 estimated relative force accuracy = 8.2063887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5356887 -2.811098 1198.1984 237.49644 -115.77715 -168.1304 -74.638216 482.73541 -64.825461 1182.5299 234.39076 -114.26317 -165.9318 -73.662192 476.42281 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188958 ave 188958 max 188958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188958 Ave neighs/atom = 536.8125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 434.21915791469479018 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6422567 -7.3960775 -11.260365) to (5.6422567 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.260365) to (5.6422567 7.3979237 11.260365) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) 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) = 0.29469795 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021376622 estimated relative force accuracy = 6.4375061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.535172 -2.8110939 130.7067 -669.84851 -1186.656 -159.50359 -74.596364 485.45948 -64.825366 128.99749 -661.08908 -1171.1385 -157.4178 -73.620887 479.11126 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188826 ave 188826 max 188826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188826 Ave neighs/atom = 536.4375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6436648 -7.3979237 -11.263176) to (5.6436648 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.263176) to (5.6436648 7.39977 11.263176) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) 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) = 0.29468574 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021390902 estimated relative force accuracy = 6.4418066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5346562 -2.8110862 -934.89225 -1575.6065 -2255.5061 -151.8648 -74.56042 488.17397 -64.825189 -922.66691 -1555.0027 -2226.0115 -149.8789 -73.585413 481.79025 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188730 ave 188730 max 188730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188730 Ave neighs/atom = 536.16477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6450729 -7.39977 -11.265987) to (5.6450729 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.265987) to (5.6450729 7.4016163 11.265987) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) 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) = 0.29467353 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021405191 estimated relative force accuracy = 6.4461096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5341406 -2.8110732 -1998.0438 -2479.9369 -3321.4595 -143.29267 -74.518059 490.8862 -64.824888 -1971.9159 -2447.5074 -3278.0256 -141.41887 -73.543606 484.46701 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188620 ave 188620 max 188620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188620 Ave neighs/atom = 535.85227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.646481 -7.4016163 -11.268798) to (5.646481 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.268798) to (5.646481 7.4034625 11.268798) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) 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) = 0.29466132 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021419488 estimated relative force accuracy = 6.4504152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.533624 -2.8110548 -3059.0324 -3382.6765 -4384.9859 -135.08027 -74.487918 493.59659 -64.824463 -3019.0302 -3338.4422 -4327.6446 -133.31386 -73.513859 487.14196 Loop time of 4.5e-07 on 1 procs for 0 steps with 352 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188506 ave 188506 max 188506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188506 Ave neighs/atom = 535.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6478891 -7.4034625 -11.271609) to (5.6478891 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.271609) to (5.6478891 7.4053087 11.271609) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) 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) = 0.29464911 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021433794 estimated relative force accuracy = 6.4547235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5330938 -2.8110301 -4117.2915 -4283.3977 -5446.0387 -126.96819 -74.458336 496.30708 -64.823894 -4063.4507 -4227.3848 -5374.8223 -125.30786 -73.484664 489.81701 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188356 ave 188356 max 188356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188356 Ave neighs/atom = 535.10227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6492972 -7.4053087 -11.27442) to (5.6492972 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27442) to (5.6492972 7.407155 11.27442) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) 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) = 0.29463691 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021448109 estimated relative force accuracy = 6.4590344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5325783 -2.8110031 -5174.4408 -5182.1891 -6506.2456 -118.35456 -74.41175 499.01572 -64.823272 -5106.7761 -5114.423 -6421.1652 -116.80687 -73.438687 492.49022 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188192 ave 188192 max 188192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188192 Ave neighs/atom = 534.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6507053 -7.407155 -11.27723) to (5.6507053 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.27723) to (5.6507053 7.4090012 11.27723) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) 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) = 0.2946247 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021462433 estimated relative force accuracy = 6.4633479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5320612 -2.8109723 -6229.6837 -6079.6715 -7564.8487 -110.16455 -74.36936 501.73038 -64.822562 -6148.2198 -6000.1693 -7465.9252 -108.72396 -73.396852 495.16938 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188046 ave 188046 max 188046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188046 Ave neighs/atom = 534.22159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6521134 -7.4090012 -11.280041) to (5.6521134 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.280041) to (5.6521134 7.4108475 11.280041) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) 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) = 0.29461249 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021476765 estimated relative force accuracy = 6.467664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5315451 -2.8109353 -7281.9414 -6975.0634 -8621.3276 -102.00877 -74.341932 504.44216 -64.821708 -7186.7173 -6883.8523 -8508.5888 -100.67483 -73.369783 497.8457 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187916 ave 187916 max 187916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187916 Ave neighs/atom = 533.85227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6535215 -7.4108475 -11.282852) to (5.6535215 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.282852) to (5.6535215 7.4126937 11.282852) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) 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) = 0.29174386 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027424111 estimated relative force accuracy = 8.2586896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5310314 -2.8108937 -8332.7956 -7868.382 -9675.0581 -93.782209 -74.31188 507.15053 -64.820748 -8223.8298 -7765.4892 -9548.5399 -92.555844 -73.340124 500.51866 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187822 ave 187822 max 187822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187822 Ave neighs/atom = 533.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6549296 -7.4126937 -11.285663) to (5.6549296 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.285663) to (5.6549296 7.41454 11.285663) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) 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) = 0.29458808 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021505456 estimated relative force accuracy = 6.4763042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.530514 -2.8108475 -9381.6602 -8760.2219 -10727.904 -85.606895 -74.26826 509.8722 -64.819685 -9258.9788 -8645.6668 -10587.618 -84.487437 -73.297074 503.20474 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187708 ave 187708 max 187708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187708 Ave neighs/atom = 533.26136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6563377 -7.41454 -11.288474) to (5.6563377 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.288474) to (5.6563377 7.4163863 11.288474) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) 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) = 0.29171804 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027462826 estimated relative force accuracy = 8.2703486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5299974 -2.8107938 -10426.429 -9650.1903 -11776.66 -77.532763 -74.228312 512.57481 -64.818446 -10290.086 -9523.9973 -11622.66 -76.518887 -73.257648 505.87201 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187608 ave 187608 max 187608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187608 Ave neighs/atom = 532.97727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6577458 -7.4163863 -11.291285) to (5.6577458 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.291285) to (5.6577458 7.4182325 11.291285) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) 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) = 0.29456368 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021534181 estimated relative force accuracy = 6.4849548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5294798 -2.8107363 -11470.535 -10537.847 -12825.212 -69.666982 -74.203228 515.28959 -64.817119 -11320.538 -10400.046 -12657.501 -68.755966 -73.232893 508.55129 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187488 ave 187488 max 187488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187488 Ave neighs/atom = 532.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6591539 -7.4182325 -11.294096) to (5.6591539 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.294096) to (5.6591539 7.4200788 11.294096) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) 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) = 0.29455147 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021548557 estimated relative force accuracy = 6.489284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5289629 -2.8106744 -12512.717 -11424.22 -13871.047 -61.463262 -74.175176 518.0108 -64.815692 -12349.091 -11274.829 -13689.659 -60.659523 -73.205207 511.23691 Loop time of 3.4e-07 on 1 procs for 0 steps with 352 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187386 ave 187386 max 187386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187386 Ave neighs/atom = 532.34659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.660562 -7.4200788 -11.296907) to (5.660562 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.296907) to (5.660562 7.421925 11.296907) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) 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) = 0.29167932 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027520982 estimated relative force accuracy = 8.287862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5284456 -2.8106069 -13552.027 -12308.612 -14914.153 -53.440976 -74.15514 520.72027 -64.814135 -13374.81 -12147.655 -14719.125 -52.742143 -73.185433 513.91095 Loop time of 4.4e-07 on 1 procs for 0 steps with 352 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187280 ave 187280 max 187280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187280 Ave neighs/atom = 532.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 434.21915791469479018 found at scale 1.0015000000000000568 at step number 6 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 $(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 -5.6408485999999999905 5.6408485999999999905 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 -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 $(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 -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 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 -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 $(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 -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 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 -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6408486 -7.421925 -11.299717) to (5.6408486 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.299717) to (5.6408486 7.3960775 11.299717) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) 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) = 0.29186013 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027250439 estimated relative force accuracy = 8.2063887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 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) = 15.69 | 15.69 | 15.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 -2.811098 1198.1984 237.49644 -115.77715 -168.1304 -74.638216 482.73541 -64.825461 1182.5299 234.39076 -114.26317 -165.9318 -73.662192 476.42281 3 0 -2.8110989 861.28485 127.79627 -153.56403 -156.77682 -72.46205 462.91319 -64.825481 850.02206 126.12512 -151.55591 -154.72669 -71.514483 456.85979 Loop time of 0.162035 on 1 procs for 3 steps with 352 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -64.8254607713875 -64.8254806868612 -64.8254806868612 Force two-norm initial, final = 68.932251 51.02738 Force max component initial, final = 64.815127 46.590653 Final line search alpha, max atom move = 1.048024e-09 4.8828125e-08 Iterations, force evaluations = 3 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076183 | 0.076183 | 0.076183 | 0.0 | 47.02 Bond | 0.0042523 | 0.0042523 | 0.0042523 | 0.0 | 2.62 Kspace | 0.031806 | 0.031806 | 0.031806 | 0.0 | 19.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050782 | 0.00050782 | 0.00050782 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8094e-05 | 2.8094e-05 | 2.8094e-05 | 0.0 | 0.02 Other | | 0.04926 | | | 30.40 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188958 ave 188958 max 188958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188958 Ave neighs/atom = 536.8125 Ave special neighs/atom = 3.9090909 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) = 0.29470771 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021365596 estimated relative force accuracy = 6.4341859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3 1.5378444 -2.8110985 861.21761 127.98261 -154.00908 -156.76299 -72.458199 462.9186 -64.825473 849.9557 126.30902 -151.99514 -154.71304 -71.510683 456.86514 574 0.0020125611 -2.8240599 1448.1007 1467.5765 -6102.0865 694.32498 -422.43569 -847.41737 -65.124369 1429.1642 1448.3854 -6022.2912 685.24548 -416.91161 -836.33592 Loop time of 3.39674 on 1 procs for 571 steps with 352 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -64.8254725249506 -65.1243642976885 -65.1243685960929 Force two-norm initial, final = 335.35765 0.22661108 Force max component initial, final = 35.463535 0.046410761 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 571 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2676 | 2.2676 | 2.2676 | 0.0 | 66.76 Bond | 0.12201 | 0.12201 | 0.12201 | 0.0 | 3.59 Kspace | 0.98099 | 0.98099 | 0.98099 | 0.0 | 28.88 Neigh | 0.0061419 | 0.0061419 | 0.0061419 | 0.0 | 0.18 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005306 | | | 0.16 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188744 ave 188744 max 188744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188744 Ave neighs/atom = 536.20455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 1 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 -5.6414479401637498412 variable xhi_orig string $(xhi) variable xhi_orig string 5.6414479401637498412 variable ylo_orig string $(ylo) variable ylo_orig string -7.396231097084163153 variable yhi_orig string $(yhi) variable yhi_orig string 7.396231097084163153 variable zlo_orig string $(zlo) variable zlo_orig string -11.260244222327504104 variable zhi_orig string $(zhi) variable zhi_orig string 11.260244222327504104 variable xy_orig string $(xy) variable xy_orig string -0.00013035871824240529001 variable xz_orig string $(xz) variable xz_orig string -3.8117944376528151065e-05 variable yz_orig string $(yz) variable yz_orig string 0.00042346199529513458854 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 -5.6132407004629314429 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 7.3592499415987422395 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 7.3592499415987422395 z final -11.20394300121586717 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 7.3592499415987422395 z final -11.20394300121586717 11.20394300121586717 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 7.3592499415987422395 z final -11.20394300121586717 11.20394300121586717 xy final -0.00012970692465119325353 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 7.3592499415987422395 z final -11.20394300121586717 11.20394300121586717 xy final -0.00012970692465119325353 xz final -3.7927354654645513291e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6132407004629314429 5.6132407004629314429 y final -7.3592499415987422395 7.3592499415987422395 z final -11.20394300121586717 11.20394300121586717 xy final -0.00012970692465119325353 xz final -3.7927354654645513291e-05 yz final 0.00042134468531865890096 remap Changing box ... triclinic box = (-5.6132407 -7.3962311 -11.260244) to (5.6132407 7.3962311 11.260244) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) triclinic box = (-5.6132407 -7.3592499 -11.260244) to (5.6132407 7.3592499 11.260244) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) triclinic box = (-5.6132407 -7.3592499 -11.203943) to (5.6132407 7.3592499 11.203943) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) triclinic box = (-5.6132407 -7.3592499 -11.203943) to (5.6132407 7.3592499 11.203943) with tilt (-0.00012970692 -3.8117944e-05 0.000423462) triclinic box = (-5.6132407 -7.3592499 -11.203943) to (5.6132407 7.3592499 11.203943) with tilt (-0.00012970692 -3.7927355e-05 0.000423462) triclinic box = (-5.6132407 -7.3592499 -11.203943) to (5.6132407 7.3592499 11.203943) with tilt (-0.00012970692 -3.7927355e-05 0.00042134469) 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) = 0.29495249 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021081518 estimated relative force accuracy = 6.3486366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.28262373 -2.8231761 23674.343 20945.937 14526.841 516.1618 -440.72149 -641.76678 -65.103988 23364.76 20672.032 14336.877 509.41209 -434.95829 -633.37457 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191406 ave 191406 max 191406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191406 Ave neighs/atom = 543.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19457.889878554426105 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 -5.614651062447971519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 7.3610989993730129299 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 7.3610989993730129299 z final -11.206758062271447329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 7.3610989993730129299 z final -11.206758062271447329 11.206758062271447329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 7.3610989993730129299 z final -11.206758062271447329 11.206758062271447329 xy final -0.00012973951433075384858 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 7.3610989993730129299 z final -11.206758062271447329 11.206758062271447329 xy final -0.00012973951433075384858 xz final -3.7936884140739642469e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.614651062447971519 5.614651062447971519 y final -7.3610989993730129299 7.3610989993730129299 z final -11.206758062271447329 11.206758062271447329 xy final -0.00012973951433075384858 xz final -3.7936884140739642469e-05 yz final 0.00042145055081748268805 remap Changing box ... triclinic box = (-5.6146511 -7.3592499 -11.203943) to (5.6146511 7.3592499 11.203943) with tilt (-0.00012970692 -3.7927355e-05 0.00042134469) triclinic box = (-5.6146511 -7.361099 -11.203943) to (5.6146511 7.361099 11.203943) with tilt (-0.00012970692 -3.7927355e-05 0.00042134469) triclinic box = (-5.6146511 -7.361099 -11.206758) to (5.6146511 7.361099 11.206758) with tilt (-0.00012970692 -3.7927355e-05 0.00042134469) triclinic box = (-5.6146511 -7.361099 -11.206758) to (5.6146511 7.361099 11.206758) with tilt (-0.00012973951 -3.7927355e-05 0.00042134469) triclinic box = (-5.6146511 -7.361099 -11.206758) to (5.6146511 7.361099 11.206758) with tilt (-0.00012973951 -3.7936884e-05 0.00042134469) triclinic box = (-5.6146511 -7.361099 -11.206758) to (5.6146511 7.361099 11.206758) with tilt (-0.00012973951 -3.7936884e-05 0.00042145055) 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) = 0.29494024 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021095639 estimated relative force accuracy = 6.3528891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.26821957 -2.8232695 22540.726 19951.84 13476.243 525.27199 -439.77653 -652.33176 -65.106143 22245.967 19690.935 13300.017 518.40314 -434.02569 -643.80139 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191264 ave 191264 max 191264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191264 Ave neighs/atom = 543.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18412.306740526641079 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 -5.6160614244330133715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 7.3629480571472845085 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 7.3629480571472845085 z final -11.209573123327031041 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 7.3629480571472845085 z final -11.209573123327031041 11.209573123327031041 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 7.3629480571472845085 z final -11.209573123327031041 11.209573123327031041 xy final -0.00012977210401031447073 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 7.3629480571472845085 z final -11.209573123327031041 11.209573123327031041 xy final -0.00012977210401031447073 xz final -3.7946413626833778423e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6160614244330133715 5.6160614244330133715 y final -7.3629480571472845085 7.3629480571472845085 z final -11.209573123327031041 11.209573123327031041 xy final -0.00012977210401031447073 xz final -3.7946413626833778423e-05 yz final 0.00042155641631630652935 remap Changing box ... triclinic box = (-5.6160614 -7.361099 -11.206758) to (5.6160614 7.361099 11.206758) with tilt (-0.00012973951 -3.7936884e-05 0.00042145055) triclinic box = (-5.6160614 -7.3629481 -11.206758) to (5.6160614 7.3629481 11.206758) with tilt (-0.00012973951 -3.7936884e-05 0.00042145055) triclinic box = (-5.6160614 -7.3629481 -11.209573) to (5.6160614 7.3629481 11.209573) with tilt (-0.00012973951 -3.7936884e-05 0.00042145055) triclinic box = (-5.6160614 -7.3629481 -11.209573) to (5.6160614 7.3629481 11.209573) with tilt (-0.0001297721 -3.7936884e-05 0.00042145055) triclinic box = (-5.6160614 -7.3629481 -11.209573) to (5.6160614 7.3629481 11.209573) with tilt (-0.0001297721 -3.7946414e-05 0.00042145055) triclinic box = (-5.6160614 -7.3629481 -11.209573) to (5.6160614 7.3629481 11.209573) with tilt (-0.0001297721 -3.7946414e-05 0.00042155642) 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) = 0.294928 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021109769 estimated relative force accuracy = 6.3571443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.25384898 -2.8233581 21409.369 18960.034 12427.506 534.36232 -438.92071 -662.8819 -65.108184 21129.404 18712.099 12264.994 527.37461 -433.18106 -654.21357 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191118 ave 191118 max 191118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191118 Ave neighs/atom = 542.94886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17368.832455644085712 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 -5.6174717864180543359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 7.3647971149215551989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 7.3647971149215551989 z final -11.212388184382612977 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 7.3647971149215551989 z final -11.212388184382612977 11.212388184382612977 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 7.3647971149215551989 z final -11.212388184382612977 11.212388184382612977 xy final -0.00012980469368987506578 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 7.3647971149215551989 z final -11.212388184382612977 11.212388184382612977 xy final -0.00012980469368987506578 xz final -3.7955943112927907602e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174717864180543359 5.6174717864180543359 y final -7.3647971149215551989 7.3647971149215551989 z final -11.212388184382612977 11.212388184382612977 xy final -0.00012980469368987506578 xz final -3.7955943112927907602e-05 yz final 0.00042166228181513026223 remap Changing box ... triclinic box = (-5.6174718 -7.3629481 -11.209573) to (5.6174718 7.3629481 11.209573) with tilt (-0.0001297721 -3.7946414e-05 0.00042155642) triclinic box = (-5.6174718 -7.3647971 -11.209573) to (5.6174718 7.3647971 11.209573) with tilt (-0.0001297721 -3.7946414e-05 0.00042155642) triclinic box = (-5.6174718 -7.3647971 -11.212388) to (5.6174718 7.3647971 11.212388) with tilt (-0.0001297721 -3.7946414e-05 0.00042155642) triclinic box = (-5.6174718 -7.3647971 -11.212388) to (5.6174718 7.3647971 11.212388) with tilt (-0.00012980469 -3.7946414e-05 0.00042155642) triclinic box = (-5.6174718 -7.3647971 -11.212388) to (5.6174718 7.3647971 11.212388) with tilt (-0.00012980469 -3.7955943e-05 0.00042155642) triclinic box = (-5.6174718 -7.3647971 -11.212388) to (5.6174718 7.3647971 11.212388) with tilt (-0.00012980469 -3.7955943e-05 0.00042166228) 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) = 0.29491575 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021123908 estimated relative force accuracy = 6.361402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.23950484 -2.8234406 20280.581 17970.372 11381.234 543.40879 -438.0947 -673.12993 -65.110087 20015.377 17735.378 11232.404 536.30278 -432.36586 -664.32759 Loop time of 4.5e-07 on 1 procs for 0 steps with 352 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190974 ave 190974 max 190974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190974 Ave neighs/atom = 542.53977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16327.719708579736107 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 -5.618882148403094412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 7.3666461726958267775 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 7.3666461726958267775 z final -11.215203245438194912 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 7.3666461726958267775 z final -11.215203245438194912 11.215203245438194912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 7.3666461726958267775 z final -11.215203245438194912 11.215203245438194912 xy final -0.00012983728336943566083 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 7.3666461726958267775 z final -11.215203245438194912 11.215203245438194912 xy final -0.00012983728336943566083 xz final -3.796547259902203678e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.618882148403094412 5.618882148403094412 y final -7.3666461726958267775 7.3666461726958267775 z final -11.215203245438194912 11.215203245438194912 xy final -0.00012983728336943566083 xz final -3.796547259902203678e-05 yz final 0.00042176814731395404932 remap Changing box ... triclinic box = (-5.6188821 -7.3647971 -11.212388) to (5.6188821 7.3647971 11.212388) with tilt (-0.00012980469 -3.7955943e-05 0.00042166228) triclinic box = (-5.6188821 -7.3666462 -11.212388) to (5.6188821 7.3666462 11.212388) with tilt (-0.00012980469 -3.7955943e-05 0.00042166228) triclinic box = (-5.6188821 -7.3666462 -11.215203) to (5.6188821 7.3666462 11.215203) with tilt (-0.00012980469 -3.7955943e-05 0.00042166228) triclinic box = (-5.6188821 -7.3666462 -11.215203) to (5.6188821 7.3666462 11.215203) with tilt (-0.00012983728 -3.7955943e-05 0.00042166228) triclinic box = (-5.6188821 -7.3666462 -11.215203) to (5.6188821 7.3666462 11.215203) with tilt (-0.00012983728 -3.7965473e-05 0.00042166228) triclinic box = (-5.6188821 -7.3666462 -11.215203) to (5.6188821 7.3666462 11.215203) with tilt (-0.00012983728 -3.7965473e-05 0.00042176815) 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) = 0.29490351 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021138055 estimated relative force accuracy = 6.3656624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.2251897 -2.8235176 19154.26 16983.125 10336.85 552.39276 -437.07793 -683.58505 -65.111862 18903.785 16761.041 10201.678 545.16927 -431.36238 -674.64599 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190820 ave 190820 max 190820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190820 Ave neighs/atom = 542.10227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15288.834677996834216 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 -5.6202925103881353763 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 7.3684952304700974679 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 7.3684952304700974679 z final -11.218018306493775071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 7.3684952304700974679 z final -11.218018306493775071 11.218018306493775071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 7.3684952304700974679 z final -11.218018306493775071 11.218018306493775071 xy final -0.00012986987304899625588 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 7.3684952304700974679 z final -11.218018306493775071 11.218018306493775071 xy final -0.00012986987304899625588 xz final -3.7975002085116165958e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6202925103881353763 5.6202925103881353763 y final -7.3684952304700974679 7.3684952304700974679 z final -11.218018306493775071 11.218018306493775071 xy final -0.00012986987304899625588 xz final -3.7975002085116165958e-05 yz final 0.00042187401281277783641 remap Changing box ... triclinic box = (-5.6202925 -7.3666462 -11.215203) to (5.6202925 7.3666462 11.215203) with tilt (-0.00012983728 -3.7965473e-05 0.00042176815) triclinic box = (-5.6202925 -7.3684952 -11.215203) to (5.6202925 7.3684952 11.215203) with tilt (-0.00012983728 -3.7965473e-05 0.00042176815) triclinic box = (-5.6202925 -7.3684952 -11.218018) to (5.6202925 7.3684952 11.218018) with tilt (-0.00012983728 -3.7965473e-05 0.00042176815) triclinic box = (-5.6202925 -7.3684952 -11.218018) to (5.6202925 7.3684952 11.218018) with tilt (-0.00012986987 -3.7965473e-05 0.00042176815) triclinic box = (-5.6202925 -7.3684952 -11.218018) to (5.6202925 7.3684952 11.218018) with tilt (-0.00012986987 -3.7975002e-05 0.00042176815) triclinic box = (-5.6202925 -7.3684952 -11.218018) to (5.6202925 7.3684952 11.218018) with tilt (-0.00012986987 -3.7975002e-05 0.00042187401) 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) = 0.29489127 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021152211 estimated relative force accuracy = 6.3699254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.21090353 -2.8235893 18030.496 15997.379 9294.9484 561.42174 -436.22709 -693.90727 -65.113517 17794.716 15788.186 9173.4008 554.08018 -430.52266 -684.83323 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190696 ave 190696 max 190696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190696 Ave neighs/atom = 541.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14252.100778406187601 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 -5.6217028723731772288 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 7.3703442882443690465 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 7.3703442882443690465 z final -11.220833367549358783 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 7.3703442882443690465 z final -11.220833367549358783 11.220833367549358783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 7.3703442882443690465 z final -11.220833367549358783 11.220833367549358783 xy final -0.00012990246272855687803 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 7.3703442882443690465 z final -11.220833367549358783 11.220833367549358783 xy final -0.00012990246272855687803 xz final -3.7984531571210301912e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217028723731772288 5.6217028723731772288 y final -7.3703442882443690465 7.3703442882443690465 z final -11.220833367549358783 11.220833367549358783 xy final -0.00012990246272855687803 xz final -3.7984531571210301912e-05 yz final 0.0004219798783116016235 remap Changing box ... triclinic box = (-5.6217029 -7.3684952 -11.218018) to (5.6217029 7.3684952 11.218018) with tilt (-0.00012986987 -3.7975002e-05 0.00042187401) triclinic box = (-5.6217029 -7.3703443 -11.218018) to (5.6217029 7.3703443 11.218018) with tilt (-0.00012986987 -3.7975002e-05 0.00042187401) triclinic box = (-5.6217029 -7.3703443 -11.220833) to (5.6217029 7.3703443 11.220833) with tilt (-0.00012986987 -3.7975002e-05 0.00042187401) triclinic box = (-5.6217029 -7.3703443 -11.220833) to (5.6217029 7.3703443 11.220833) with tilt (-0.00012990246 -3.7975002e-05 0.00042187401) triclinic box = (-5.6217029 -7.3703443 -11.220833) to (5.6217029 7.3703443 11.220833) with tilt (-0.00012990246 -3.7984532e-05 0.00042187401) triclinic box = (-5.6217029 -7.3703443 -11.220833) to (5.6217029 7.3703443 11.220833) with tilt (-0.00012990246 -3.7984532e-05 0.00042197988) 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) = 0.29487902 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021166375 estimated relative force accuracy = 6.374191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.19664274 -2.8236563 16908.837 15014.119 8254.5885 570.34104 -435.37767 -704.29743 -65.115062 16687.725 14817.783 8146.6455 562.88285 -429.68435 -695.08752 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190558 ave 190558 max 190558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190558 Ave neighs/atom = 541.35795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13217.384475564062086 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 -5.6231132343582181932 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 7.3721933460186397369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 7.3721933460186397369 z final -11.223648428604940719 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 7.3721933460186397369 z final -11.223648428604940719 11.223648428604940719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 7.3721933460186397369 z final -11.223648428604940719 11.223648428604940719 xy final -0.00012993505240811747308 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 7.3721933460186397369 z final -11.223648428604940719 11.223648428604940719 xy final -0.00012993505240811747308 xz final -3.7994061057304437867e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231132343582181932 5.6231132343582181932 y final -7.3721933460186397369 7.3721933460186397369 z final -11.223648428604940719 11.223648428604940719 xy final -0.00012993505240811747308 xz final -3.7994061057304437867e-05 yz final 0.00042208574381042541059 remap Changing box ... triclinic box = (-5.6231132 -7.3703443 -11.220833) to (5.6231132 7.3703443 11.220833) with tilt (-0.00012990246 -3.7984532e-05 0.00042197988) triclinic box = (-5.6231132 -7.3721933 -11.220833) to (5.6231132 7.3721933 11.220833) with tilt (-0.00012990246 -3.7984532e-05 0.00042197988) triclinic box = (-5.6231132 -7.3721933 -11.223648) to (5.6231132 7.3721933 11.223648) with tilt (-0.00012990246 -3.7984532e-05 0.00042197988) triclinic box = (-5.6231132 -7.3721933 -11.223648) to (5.6231132 7.3721933 11.223648) with tilt (-0.00012993505 -3.7984532e-05 0.00042197988) triclinic box = (-5.6231132 -7.3721933 -11.223648) to (5.6231132 7.3721933 11.223648) with tilt (-0.00012993505 -3.7994061e-05 0.00042197988) triclinic box = (-5.6231132 -7.3721933 -11.223648) to (5.6231132 7.3721933 11.223648) with tilt (-0.00012993505 -3.7994061e-05 0.00042208574) 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) = 0.29486678 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021180549 estimated relative force accuracy = 6.3784593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_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) 574 0.18241156 -2.8237181 15789.514 14033.011 7216.5021 579.22212 -434.46092 -714.70735 -65.116487 15583.038 13849.505 7122.1338 571.64778 -428.77959 -705.36131 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190416 ave 190416 max 190416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190416 Ave neighs/atom = 540.95455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12184.892557888222655 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 -5.6245235963432582693 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 7.3740424037929104273 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 7.3740424037929104273 z final -11.226463489660520878 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 7.3740424037929104273 z final -11.226463489660520878 11.226463489660520878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 7.3740424037929104273 z final -11.226463489660520878 11.226463489660520878 xy final -0.00012996764208767806813 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 7.3740424037929104273 z final -11.226463489660520878 11.226463489660520878 xy final -0.00012996764208767806813 xz final -3.8003590543398567045e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245235963432582693 5.6245235963432582693 y final -7.3740424037929104273 7.3740424037929104273 z final -11.226463489660520878 11.226463489660520878 xy final -0.00012996764208767806813 xz final -3.8003590543398567045e-05 yz final 0.00042219160930924919768 remap Changing box ... triclinic box = (-5.6245236 -7.3721933 -11.223648) to (5.6245236 7.3721933 11.223648) with tilt (-0.00012993505 -3.7994061e-05 0.00042208574) triclinic box = (-5.6245236 -7.3740424 -11.223648) to (5.6245236 7.3740424 11.223648) with tilt (-0.00012993505 -3.7994061e-05 0.00042208574) triclinic box = (-5.6245236 -7.3740424 -11.226463) to (5.6245236 7.3740424 11.226463) with tilt (-0.00012993505 -3.7994061e-05 0.00042208574) triclinic box = (-5.6245236 -7.3740424 -11.226463) to (5.6245236 7.3740424 11.226463) with tilt (-0.00012996764 -3.7994061e-05 0.00042208574) triclinic box = (-5.6245236 -7.3740424 -11.226463) to (5.6245236 7.3740424 11.226463) with tilt (-0.00012996764 -3.8003591e-05 0.00042208574) triclinic box = (-5.6245236 -7.3740424 -11.226463) to (5.6245236 7.3740424 11.226463) with tilt (-0.00012996764 -3.8003591e-05 0.00042219161) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29485454 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021194731 estimated relative force accuracy = 6.3827302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.16820784 -2.8237753 14672.362 13053.775 6180.1584 588.09252 -433.4528 -725.15141 -65.117806 14480.495 12883.074 6099.3421 580.40219 -427.78466 -715.6688 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190270 ave 190270 max 190270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190270 Ave neighs/atom = 540.53977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11154.303744290084069 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 -5.6259339583282992336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 7.3758914615671811177 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 7.3758914615671811177 z final -11.229278550716102814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 7.3758914615671811177 z final -11.229278550716102814 11.229278550716102814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 7.3758914615671811177 z final -11.229278550716102814 11.229278550716102814 xy final -0.00013000023176723866317 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 7.3758914615671811177 z final -11.229278550716102814 11.229278550716102814 xy final -0.00013000023176723866317 xz final -3.8013120029492696223e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259339583282992336 5.6259339583282992336 y final -7.3758914615671811177 7.3758914615671811177 z final -11.229278550716102814 11.229278550716102814 xy final -0.00013000023176723866317 xz final -3.8013120029492696223e-05 yz final 0.00042229747480807293056 remap Changing box ... triclinic box = (-5.625934 -7.3740424 -11.226463) to (5.625934 7.3740424 11.226463) with tilt (-0.00012996764 -3.8003591e-05 0.00042219161) triclinic box = (-5.625934 -7.3758915 -11.226463) to (5.625934 7.3758915 11.226463) with tilt (-0.00012996764 -3.8003591e-05 0.00042219161) triclinic box = (-5.625934 -7.3758915 -11.229279) to (5.625934 7.3758915 11.229279) with tilt (-0.00012996764 -3.8003591e-05 0.00042219161) triclinic box = (-5.625934 -7.3758915 -11.229279) to (5.625934 7.3758915 11.229279) with tilt (-0.00013000023 -3.8003591e-05 0.00042219161) triclinic box = (-5.625934 -7.3758915 -11.229279) to (5.625934 7.3758915 11.229279) with tilt (-0.00013000023 -3.801312e-05 0.00042219161) triclinic box = (-5.625934 -7.3758915 -11.229279) to (5.625934 7.3758915 11.229279) with tilt (-0.00013000023 -3.801312e-05 0.00042229747) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2948423 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021208922 estimated relative force accuracy = 6.3870037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.15403373 -2.8238271 13557.57 12076.826 5145.8231 597.02075 -432.54809 -735.52588 -65.119 13380.281 11918.9 5078.5326 589.21367 -426.89178 -725.90761 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190130 ave 190130 max 190130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190130 Ave neighs/atom = 540.14205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10125.904723950419793 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 -5.6273443203133410861 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 7.3777405193414526963 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 7.3777405193414526963 z final -11.232093611771686525 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 7.3777405193414526963 z final -11.232093611771686525 11.232093611771686525 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 7.3777405193414526963 z final -11.232093611771686525 11.232093611771686525 xy final -0.00013003282144679928533 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 7.3777405193414526963 z final -11.232093611771686525 11.232093611771686525 xy final -0.00013003282144679928533 xz final -3.8022649515586832178e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273443203133410861 5.6273443203133410861 y final -7.3777405193414526963 7.3777405193414526963 z final -11.232093611771686525 11.232093611771686525 xy final -0.00013003282144679928533 xz final -3.8022649515586832178e-05 yz final 0.00042240334030689677186 remap Changing box ... triclinic box = (-5.6273443 -7.3758915 -11.229279) to (5.6273443 7.3758915 11.229279) with tilt (-0.00013000023 -3.801312e-05 0.00042229747) triclinic box = (-5.6273443 -7.3777405 -11.229279) to (5.6273443 7.3777405 11.229279) with tilt (-0.00013000023 -3.801312e-05 0.00042229747) triclinic box = (-5.6273443 -7.3777405 -11.232094) to (5.6273443 7.3777405 11.232094) with tilt (-0.00013000023 -3.801312e-05 0.00042229747) triclinic box = (-5.6273443 -7.3777405 -11.232094) to (5.6273443 7.3777405 11.232094) with tilt (-0.00013003282 -3.801312e-05 0.00042229747) triclinic box = (-5.6273443 -7.3777405 -11.232094) to (5.6273443 7.3777405 11.232094) with tilt (-0.00013003282 -3.802265e-05 0.00042229747) triclinic box = (-5.6273443 -7.3777405 -11.232094) to (5.6273443 7.3777405 11.232094) with tilt (-0.00013003282 -3.802265e-05 0.00042240334) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29483006 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021223121 estimated relative force accuracy = 6.3912799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.13988728 -2.8238738 12445.248 11101.947 4113.4647 606.05572 -431.54412 -745.86285 -65.120077 12282.505 10956.769 4059.674 598.13049 -425.90093 -736.1094 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189984 ave 189984 max 189984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189984 Ave neighs/atom = 539.72727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9099.6494136041856109 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 -5.6287546822983811623 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 7.3795895771157242748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 7.3795895771157242748 z final -11.234908672827266685 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 7.3795895771157242748 z final -11.234908672827266685 11.234908672827266685 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 7.3795895771157242748 z final -11.234908672827266685 11.234908672827266685 xy final -0.00013006541112635988037 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 7.3795895771157242748 z final -11.234908672827266685 11.234908672827266685 xy final -0.00013006541112635988037 xz final -3.8032179001680961356e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287546822983811623 5.6287546822983811623 y final -7.3795895771157242748 7.3795895771157242748 z final -11.234908672827266685 11.234908672827266685 xy final -0.00013006541112635988037 xz final -3.8032179001680961356e-05 yz final 0.00042250920580572055895 remap Changing box ... triclinic box = (-5.6287547 -7.3777405 -11.232094) to (5.6287547 7.3777405 11.232094) with tilt (-0.00013003282 -3.802265e-05 0.00042240334) triclinic box = (-5.6287547 -7.3795896 -11.232094) to (5.6287547 7.3795896 11.232094) with tilt (-0.00013003282 -3.802265e-05 0.00042240334) triclinic box = (-5.6287547 -7.3795896 -11.234909) to (5.6287547 7.3795896 11.234909) with tilt (-0.00013003282 -3.802265e-05 0.00042240334) triclinic box = (-5.6287547 -7.3795896 -11.234909) to (5.6287547 7.3795896 11.234909) with tilt (-0.00013006541 -3.802265e-05 0.00042240334) triclinic box = (-5.6287547 -7.3795896 -11.234909) to (5.6287547 7.3795896 11.234909) with tilt (-0.00013006541 -3.8032179e-05 0.00042240334) triclinic box = (-5.6287547 -7.3795896 -11.234909) to (5.6287547 7.3795896 11.234909) with tilt (-0.00013006541 -3.8032179e-05 0.00042250921) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29481782 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021237329 estimated relative force accuracy = 6.3955586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.12577086 -2.8239157 11335.03 10129.229 3082.9312 614.99384 -430.51004 -755.88163 -65.121043 11186.804 9996.7719 3042.6165 606.95173 -424.88038 -745.99717 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189842 ave 189842 max 189842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189842 Ave neighs/atom = 539.32386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8075.3976016657070431 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 -5.6301650442834221266 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 7.3814386348899949652 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 7.3814386348899949652 z final -11.23772373388284862 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 7.3814386348899949652 z final -11.23772373388284862 11.23772373388284862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 7.3814386348899949652 z final -11.23772373388284862 11.23772373388284862 xy final -0.00013009800080592047542 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 7.3814386348899949652 z final -11.23772373388284862 11.23772373388284862 xy final -0.00013009800080592047542 xz final -3.804170848777509731e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6301650442834221266 5.6301650442834221266 y final -7.3814386348899949652 7.3814386348899949652 z final -11.23772373388284862 11.23772373388284862 xy final -0.00013009800080592047542 xz final -3.804170848777509731e-05 yz final 0.00042261507130454429183 remap Changing box ... triclinic box = (-5.630165 -7.3795896 -11.234909) to (5.630165 7.3795896 11.234909) with tilt (-0.00013006541 -3.8032179e-05 0.00042250921) triclinic box = (-5.630165 -7.3814386 -11.234909) to (5.630165 7.3814386 11.234909) with tilt (-0.00013006541 -3.8032179e-05 0.00042250921) triclinic box = (-5.630165 -7.3814386 -11.237724) to (5.630165 7.3814386 11.237724) with tilt (-0.00013006541 -3.8032179e-05 0.00042250921) triclinic box = (-5.630165 -7.3814386 -11.237724) to (5.630165 7.3814386 11.237724) with tilt (-0.000130098 -3.8032179e-05 0.00042250921) triclinic box = (-5.630165 -7.3814386 -11.237724) to (5.630165 7.3814386 11.237724) with tilt (-0.000130098 -3.8041708e-05 0.00042250921) triclinic box = (-5.630165 -7.3814386 -11.237724) to (5.630165 7.3814386 11.237724) with tilt (-0.000130098 -3.8041708e-05 0.00042261507) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29480559 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021251546 estimated relative force accuracy = 6.39984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.11168249 -2.8239519 10227.247 9158.5329 2054.7202 623.87216 -429.60085 -766.10775 -65.121878 10093.508 9038.7692 2027.8512 615.71395 -423.98307 -756.08956 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189704 ave 189704 max 189704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189704 Ave neighs/atom = 538.93182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7053.3762579314952745 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 -5.631575406268463091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 7.3832876926642656557 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 7.3832876926642656557 z final -11.240538794938430556 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 7.3832876926642656557 z final -11.240538794938430556 11.240538794938430556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 7.3832876926642656557 z final -11.240538794938430556 11.240538794938430556 xy final -0.00013013059048548107047 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 7.3832876926642656557 z final -11.240538794938430556 11.240538794938430556 xy final -0.00013013059048548107047 xz final -3.8051237973869226489e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.631575406268463091 5.631575406268463091 y final -7.3832876926642656557 7.3832876926642656557 z final -11.240538794938430556 11.240538794938430556 xy final -0.00013013059048548107047 xz final -3.8051237973869226489e-05 yz final 0.00042272093680336807892 remap Changing box ... triclinic box = (-5.6315754 -7.3814386 -11.237724) to (5.6315754 7.3814386 11.237724) with tilt (-0.000130098 -3.8041708e-05 0.00042261507) triclinic box = (-5.6315754 -7.3832877 -11.237724) to (5.6315754 7.3832877 11.237724) with tilt (-0.000130098 -3.8041708e-05 0.00042261507) triclinic box = (-5.6315754 -7.3832877 -11.240539) to (5.6315754 7.3832877 11.240539) with tilt (-0.000130098 -3.8041708e-05 0.00042261507) triclinic box = (-5.6315754 -7.3832877 -11.240539) to (5.6315754 7.3832877 11.240539) with tilt (-0.00013013059 -3.8041708e-05 0.00042261507) triclinic box = (-5.6315754 -7.3832877 -11.240539) to (5.6315754 7.3832877 11.240539) with tilt (-0.00013013059 -3.8051238e-05 0.00042261507) triclinic box = (-5.6315754 -7.3832877 -11.240539) to (5.6315754 7.3832877 11.240539) with tilt (-0.00013013059 -3.8051238e-05 0.00042272094) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29479335 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021265772 estimated relative force accuracy = 6.4041241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.097621629 -2.8239834 9121.8561 8189.8488 1028.1393 632.82231 -428.7995 -776.32458 -65.122605 9002.572 8082.7523 1014.6946 624.54706 -423.1922 -766.17279 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189560 ave 189560 max 189560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189560 Ave neighs/atom = 538.52273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6033.3396328304925191 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 -5.6329857682535049435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 7.3851367504385372342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 7.3851367504385372342 z final -11.243353855994014268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 7.3851367504385372342 z final -11.243353855994014268 11.243353855994014268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 7.3851367504385372342 z final -11.243353855994014268 11.243353855994014268 xy final -0.00013016318016504169262 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 7.3851367504385372342 z final -11.243353855994014268 11.243353855994014268 xy final -0.00013016318016504169262 xz final -3.8060767459963362443e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6329857682535049435 5.6329857682535049435 y final -7.3851367504385372342 7.3851367504385372342 z final -11.243353855994014268 11.243353855994014268 xy final -0.00013016318016504169262 xz final -3.8060767459963362443e-05 yz final 0.00042282680230219192022 remap Changing box ... triclinic box = (-5.6329858 -7.3832877 -11.240539) to (5.6329858 7.3832877 11.240539) with tilt (-0.00013013059 -3.8051238e-05 0.00042272094) triclinic box = (-5.6329858 -7.3851368 -11.240539) to (5.6329858 7.3851368 11.240539) with tilt (-0.00013013059 -3.8051238e-05 0.00042272094) triclinic box = (-5.6329858 -7.3851368 -11.243354) to (5.6329858 7.3851368 11.243354) with tilt (-0.00013013059 -3.8051238e-05 0.00042272094) triclinic box = (-5.6329858 -7.3851368 -11.243354) to (5.6329858 7.3851368 11.243354) with tilt (-0.00013016318 -3.8051238e-05 0.00042272094) triclinic box = (-5.6329858 -7.3851368 -11.243354) to (5.6329858 7.3851368 11.243354) with tilt (-0.00013016318 -3.8060767e-05 0.00042272094) triclinic box = (-5.6329858 -7.3851368 -11.243354) to (5.6329858 7.3851368 11.243354) with tilt (-0.00013016318 -3.8060767e-05 0.0004228268) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29478111 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021280006 estimated relative force accuracy = 6.4084107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.083589451 -2.8240102 8018.7204 7223.1239 3.4833925 641.68124 -427.69511 -786.42758 -65.123223 7913.8617 7128.669 3.4378411 633.29014 -422.10226 -776.14368 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189430 ave 189430 max 189430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189430 Ave neighs/atom = 538.15341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5015.3228745489659559 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 -5.6343961302385450196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 7.3869858082128079246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 7.3869858082128079246 z final -11.246168917049594427 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 7.3869858082128079246 z final -11.246168917049594427 11.246168917049594427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 7.3869858082128079246 z final -11.246168917049594427 11.246168917049594427 xy final -0.00013019576984460228767 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 7.3869858082128079246 z final -11.246168917049594427 11.246168917049594427 xy final -0.00013019576984460228767 xz final -3.8070296946057491621e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6343961302385450196 5.6343961302385450196 y final -7.3869858082128079246 7.3869858082128079246 z final -11.246168917049594427 11.246168917049594427 xy final -0.00013019576984460228767 xz final -3.8070296946057491621e-05 yz final 0.0004229326678010157073 remap Changing box ... triclinic box = (-5.6343961 -7.3851368 -11.243354) to (5.6343961 7.3851368 11.243354) with tilt (-0.00013016318 -3.8060767e-05 0.0004228268) triclinic box = (-5.6343961 -7.3869858 -11.243354) to (5.6343961 7.3869858 11.243354) with tilt (-0.00013016318 -3.8060767e-05 0.0004228268) triclinic box = (-5.6343961 -7.3869858 -11.246169) to (5.6343961 7.3869858 11.246169) with tilt (-0.00013016318 -3.8060767e-05 0.0004228268) triclinic box = (-5.6343961 -7.3869858 -11.246169) to (5.6343961 7.3869858 11.246169) with tilt (-0.00013019577 -3.8060767e-05 0.0004228268) triclinic box = (-5.6343961 -7.3869858 -11.246169) to (5.6343961 7.3869858 11.246169) with tilt (-0.00013019577 -3.8070297e-05 0.0004228268) triclinic box = (-5.6343961 -7.3869858 -11.246169) to (5.6343961 7.3869858 11.246169) with tilt (-0.00013019577 -3.8070297e-05 0.00042293267) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29476888 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002129425 estimated relative force accuracy = 6.4127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.069586702 -2.8240308 6918.032 6258.8745 -1018.9663 650.63469 -426.79082 -796.58319 -65.123698 6827.5667 6177.0288 -1005.6416 642.12651 -421.20979 -786.16648 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189286 ave 189286 max 189286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189286 Ave neighs/atom = 537.74432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3999.6513218890195276 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 -5.6358064922235859839 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 7.388834865987078615 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 7.388834865987078615 z final -11.248983978105176362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 7.388834865987078615 z final -11.248983978105176362 11.248983978105176362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 7.388834865987078615 z final -11.248983978105176362 11.248983978105176362 xy final -0.00013022835952416288272 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 7.388834865987078615 z final -11.248983978105176362 11.248983978105176362 xy final -0.00013022835952416288272 xz final -3.8079826432151620799e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6358064922235859839 5.6358064922235859839 y final -7.388834865987078615 7.388834865987078615 z final -11.248983978105176362 11.248983978105176362 xy final -0.00013022835952416288272 xz final -3.8079826432151620799e-05 yz final 0.00042303853329983944018 remap Changing box ... triclinic box = (-5.6358065 -7.3869858 -11.246169) to (5.6358065 7.3869858 11.246169) with tilt (-0.00013019577 -3.8070297e-05 0.00042293267) triclinic box = (-5.6358065 -7.3888349 -11.246169) to (5.6358065 7.3888349 11.246169) with tilt (-0.00013019577 -3.8070297e-05 0.00042293267) triclinic box = (-5.6358065 -7.3888349 -11.248984) to (5.6358065 7.3888349 11.248984) with tilt (-0.00013019577 -3.8070297e-05 0.00042293267) triclinic box = (-5.6358065 -7.3888349 -11.248984) to (5.6358065 7.3888349 11.248984) with tilt (-0.00013022836 -3.8070297e-05 0.00042293267) triclinic box = (-5.6358065 -7.3888349 -11.248984) to (5.6358065 7.3888349 11.248984) with tilt (-0.00013022836 -3.8079826e-05 0.00042293267) triclinic box = (-5.6358065 -7.3888349 -11.248984) to (5.6358065 7.3888349 11.248984) with tilt (-0.00013022836 -3.8079826e-05 0.00042303853) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29475664 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021308501 estimated relative force accuracy = 6.4169919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.055610591 -2.8240468 5819.614 5296.4539 -2039.5071 659.61777 -425.79828 -806.88656 -65.124067 5743.5124 5227.1936 -2012.837 650.99212 -420.23023 -796.33512 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189147 ave 189147 max 189147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189147 Ave neighs/atom = 537.34943 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2985.9563447060104409 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 -5.6372168542086269483 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 7.3906839237613501936 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 7.3906839237613501936 z final -11.251799039160758298 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 7.3906839237613501936 z final -11.251799039160758298 11.251799039160758298 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 7.3906839237613501936 z final -11.251799039160758298 11.251799039160758298 xy final -0.00013026094920372347776 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 7.3906839237613501936 z final -11.251799039160758298 11.251799039160758298 xy final -0.00013026094920372347776 xz final -3.8089355918245756754e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372168542086269483 5.6372168542086269483 y final -7.3906839237613501936 7.3906839237613501936 z final -11.251799039160758298 11.251799039160758298 xy final -0.00013026094920372347776 xz final -3.8089355918245756754e-05 yz final 0.00042314439879866322727 remap Changing box ... triclinic box = (-5.6372169 -7.3888349 -11.248984) to (5.6372169 7.3888349 11.248984) with tilt (-0.00013022836 -3.8079826e-05 0.00042303853) triclinic box = (-5.6372169 -7.3906839 -11.248984) to (5.6372169 7.3906839 11.248984) with tilt (-0.00013022836 -3.8079826e-05 0.00042303853) triclinic box = (-5.6372169 -7.3906839 -11.251799) to (5.6372169 7.3906839 11.251799) with tilt (-0.00013022836 -3.8079826e-05 0.00042303853) triclinic box = (-5.6372169 -7.3906839 -11.251799) to (5.6372169 7.3906839 11.251799) with tilt (-0.00013026095 -3.8079826e-05 0.00042303853) triclinic box = (-5.6372169 -7.3906839 -11.251799) to (5.6372169 7.3906839 11.251799) with tilt (-0.00013026095 -3.8089356e-05 0.00042303853) triclinic box = (-5.6372169 -7.3906839 -11.251799) to (5.6372169 7.3906839 11.251799) with tilt (-0.00013026095 -3.8089356e-05 0.0004231444) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29474441 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021322762 estimated relative force accuracy = 6.4212865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.04166321 -2.8240578 4723.3273 4336.0732 -3058.0643 668.31729 -424.99329 -817.02445 -65.124322 4661.5616 4279.3715 -3018.0748 659.57788 -419.43577 -806.34044 Loop time of 3.3e-07 on 1 procs for 0 steps with 352 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188996 ave 188996 max 188996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188996 Ave neighs/atom = 536.92045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1974.2861155895752745 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 -5.6386272161936679126 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 7.3925329815356217722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 7.3925329815356217722 z final -11.254614100216340233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 7.3925329815356217722 z final -11.254614100216340233 11.254614100216340233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 7.3925329815356217722 z final -11.254614100216340233 11.254614100216340233 xy final -0.00013029353888328409992 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 7.3925329815356217722 z final -11.254614100216340233 11.254614100216340233 xy final -0.00013029353888328409992 xz final -3.8098885404339885932e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386272161936679126 5.6386272161936679126 y final -7.3925329815356217722 7.3925329815356217722 z final -11.254614100216340233 11.254614100216340233 xy final -0.00013029353888328409992 xz final -3.8098885404339885932e-05 yz final 0.00042325026429748706857 remap Changing box ... triclinic box = (-5.6386272 -7.3906839 -11.251799) to (5.6386272 7.3906839 11.251799) with tilt (-0.00013026095 -3.8089356e-05 0.0004231444) triclinic box = (-5.6386272 -7.392533 -11.251799) to (5.6386272 7.392533 11.251799) with tilt (-0.00013026095 -3.8089356e-05 0.0004231444) triclinic box = (-5.6386272 -7.392533 -11.254614) to (5.6386272 7.392533 11.254614) with tilt (-0.00013026095 -3.8089356e-05 0.0004231444) triclinic box = (-5.6386272 -7.392533 -11.254614) to (5.6386272 7.392533 11.254614) with tilt (-0.00013029354 -3.8089356e-05 0.0004231444) triclinic box = (-5.6386272 -7.392533 -11.254614) to (5.6386272 7.392533 11.254614) with tilt (-0.00013029354 -3.8098885e-05 0.0004231444) triclinic box = (-5.6386272 -7.392533 -11.254614) to (5.6386272 7.392533 11.254614) with tilt (-0.00013029354 -3.8098885e-05 0.00042325026) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29473218 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021337031 estimated relative force accuracy = 6.4255836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.027741991 -2.8240629 3629.7145 3378.0166 -4074.5753 676.93192 -424.12082 -827.21486 -65.124437 3582.2497 3333.8432 -4021.2931 668.07986 -418.57471 -816.39759 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188880 ave 188880 max 188880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188880 Ave neighs/atom = 536.59091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 964.93325698865544382 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 -5.6400375781787088769 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final -0.00013032612856284469497 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final -0.00013032612856284469497 xz final -3.8108414890434021886e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final -0.00013032612856284469497 xz final -3.8108414890434021886e-05 yz final 0.00042335612979631080145 remap Changing box ... triclinic box = (-5.6400376 -7.392533 -11.254614) to (5.6400376 7.392533 11.254614) with tilt (-0.00013029354 -3.8098885e-05 0.00042325026) triclinic box = (-5.6400376 -7.394382 -11.254614) to (5.6400376 7.394382 11.254614) with tilt (-0.00013029354 -3.8098885e-05 0.00042325026) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013029354 -3.8098885e-05 0.00042325026) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013032613 -3.8098885e-05 0.00042325026) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013032613 -3.8108415e-05 0.00042325026) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013032613 -3.8108415e-05 0.00042335613) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29471994 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021351309 estimated relative force accuracy = 6.4298834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.013850548 -2.8240639 2537.9428 2421.7153 -5089.3979 685.62673 -423.3098 -837.32159 -65.124461 2504.7548 2390.0471 -5022.8452 676.66098 -417.77429 -826.37216 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188752 ave 188752 max 188752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188752 Ave neighs/atom = 536.22727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 42.681081194508621479 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 -5.6414479401637498412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 7.396231097084163153 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 7.396231097084163153 z final -11.260244222327504104 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 7.396231097084163153 z final -11.260244222327504104 11.260244222327504104 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 7.396231097084163153 z final -11.260244222327504104 11.260244222327504104 xy final -0.00013035871824240529001 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 7.396231097084163153 z final -11.260244222327504104 11.260244222327504104 xy final -0.00013035871824240529001 xz final -3.8117944376528151065e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6414479401637498412 5.6414479401637498412 y final -7.396231097084163153 7.396231097084163153 z final -11.260244222327504104 11.260244222327504104 xy final -0.00013035871824240529001 xz final -3.8117944376528151065e-05 yz final 0.00042346199529513458854 remap Changing box ... triclinic box = (-5.6414479 -7.394382 -11.257429) to (5.6414479 7.394382 11.257429) with tilt (-0.00013032613 -3.8108415e-05 0.00042335613) triclinic box = (-5.6414479 -7.3962311 -11.257429) to (5.6414479 7.3962311 11.257429) with tilt (-0.00013032613 -3.8108415e-05 0.00042335613) triclinic box = (-5.6414479 -7.3962311 -11.260244) to (5.6414479 7.3962311 11.260244) with tilt (-0.00013032613 -3.8108415e-05 0.00042335613) triclinic box = (-5.6414479 -7.3962311 -11.260244) to (5.6414479 7.3962311 11.260244) with tilt (-0.00013035872 -3.8108415e-05 0.00042335613) triclinic box = (-5.6414479 -7.3962311 -11.260244) to (5.6414479 7.3962311 11.260244) with tilt (-0.00013035872 -3.8117944e-05 0.00042335613) triclinic box = (-5.6414479 -7.3962311 -11.260244) to (5.6414479 7.3962311 11.260244) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29470771 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021365596 estimated relative force accuracy = 6.4341859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0020125611 -2.8240599 1448.1007 1467.5765 -6102.0865 694.32498 -422.43569 -847.41737 -65.124369 1429.1642 1448.3854 -6022.2912 685.24548 -416.91161 -836.33592 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188646 ave 188646 max 188646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188646 Ave neighs/atom = 535.92614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 7.3980801548584347316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 7.3980801548584347316 z final -11.26305928338308604 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 7.3980801548584347316 z final -11.26305928338308604 11.26305928338308604 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 7.3980801548584347316 z final -11.26305928338308604 11.26305928338308604 xy final -0.00013039130792196591217 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 7.3980801548584347316 z final -11.26305928338308604 11.26305928338308604 xy final -0.00013039130792196591217 xz final -3.8127473862622287019e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6428583021487916938 5.6428583021487916938 y final -7.3980801548584347316 7.3980801548584347316 z final -11.26305928338308604 11.26305928338308604 xy final -0.00013039130792196591217 xz final -3.8127473862622287019e-05 yz final 0.00042356786079395842984 remap Changing box ... triclinic box = (-5.6428583 -7.3962311 -11.260244) to (5.6428583 7.3962311 11.260244) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) triclinic box = (-5.6428583 -7.3980802 -11.260244) to (5.6428583 7.3980802 11.260244) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) triclinic box = (-5.6428583 -7.3980802 -11.263059) to (5.6428583 7.3980802 11.263059) with tilt (-0.00013035872 -3.8117944e-05 0.000423462) triclinic box = (-5.6428583 -7.3980802 -11.263059) to (5.6428583 7.3980802 11.263059) with tilt (-0.00013039131 -3.8117944e-05 0.000423462) triclinic box = (-5.6428583 -7.3980802 -11.263059) to (5.6428583 7.3980802 11.263059) with tilt (-0.00013039131 -3.8127474e-05 0.000423462) triclinic box = (-5.6428583 -7.3980802 -11.263059) to (5.6428583 7.3980802 11.263059) with tilt (-0.00013039131 -3.8127474e-05 0.00042356786) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29469548 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021379892 estimated relative force accuracy = 6.4384909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.013847149 -2.8240499 360.89407 515.53303 -7112.5136 703.03052 -421.55442 -857.48738 -65.124139 356.17476 508.79154 -7019.5052 693.83718 -416.04186 -846.27424 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188528 ave 188528 max 188528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188528 Ave neighs/atom = 535.59091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 7.3999292126327045338 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 7.3999292126327045338 z final -11.265874344438667976 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 7.3999292126327045338 z final -11.265874344438667976 11.265874344438667976 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 7.3999292126327045338 z final -11.265874344438667976 11.265874344438667976 xy final -0.00013042389760152648011 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 7.3999292126327045338 z final -11.265874344438667976 11.265874344438667976 xy final -0.00013042389760152648011 xz final -3.8137003348716416197e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6442686641338317699 5.6442686641338317699 y final -7.3999292126327045338 7.3999292126327045338 z final -11.265874344438667976 11.265874344438667976 xy final -0.00013042389760152648011 xz final -3.8137003348716416197e-05 yz final 0.00042367372629278210851 remap Changing box ... triclinic box = (-5.6442687 -7.3980802 -11.263059) to (5.6442687 7.3980802 11.263059) with tilt (-0.00013039131 -3.8127474e-05 0.00042356786) triclinic box = (-5.6442687 -7.3999292 -11.263059) to (5.6442687 7.3999292 11.263059) with tilt (-0.00013039131 -3.8127474e-05 0.00042356786) triclinic box = (-5.6442687 -7.3999292 -11.265874) to (5.6442687 7.3999292 11.265874) with tilt (-0.00013039131 -3.8127474e-05 0.00042356786) triclinic box = (-5.6442687 -7.3999292 -11.265874) to (5.6442687 7.3999292 11.265874) with tilt (-0.0001304239 -3.8127474e-05 0.00042356786) triclinic box = (-5.6442687 -7.3999292 -11.265874) to (5.6442687 7.3999292 11.265874) with tilt (-0.0001304239 -3.8137003e-05 0.00042356786) triclinic box = (-5.6442687 -7.3999292 -11.265874) to (5.6442687 7.3999292 11.265874) with tilt (-0.0001304239 -3.8137003e-05 0.00042367373) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29468325 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021394196 estimated relative force accuracy = 6.4427986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.027653788 -2.8240355 -724.23589 -434.58507 -8121.2945 711.72367 -420.7535 -867.55547 -65.123806 -714.76525 -428.90212 -8015.0945 702.41665 -415.25142 -856.21067 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188432 ave 188432 max 188432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188432 Ave neighs/atom = 535.31818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 7.4017782704069761124 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 7.4017782704069761124 z final -11.268689405494249911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 7.4017782704069761124 z final -11.268689405494249911 11.268689405494249911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 7.4017782704069761124 z final -11.268689405494249911 11.268689405494249911 xy final -0.00013045648728108710226 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 7.4017782704069761124 z final -11.268689405494249911 11.268689405494249911 xy final -0.00013045648728108710226 xz final -3.8146532834810545375e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6456790261188727342 5.6456790261188727342 y final -7.4017782704069761124 7.4017782704069761124 z final -11.268689405494249911 11.268689405494249911 xy final -0.00013045648728108710226 xz final -3.8146532834810545375e-05 yz final 0.00042377959179160594981 remap Changing box ... triclinic box = (-5.645679 -7.3999292 -11.265874) to (5.645679 7.3999292 11.265874) with tilt (-0.0001304239 -3.8137003e-05 0.00042367373) triclinic box = (-5.645679 -7.4017783 -11.265874) to (5.645679 7.4017783 11.265874) with tilt (-0.0001304239 -3.8137003e-05 0.00042367373) triclinic box = (-5.645679 -7.4017783 -11.268689) to (5.645679 7.4017783 11.268689) with tilt (-0.0001304239 -3.8137003e-05 0.00042367373) triclinic box = (-5.645679 -7.4017783 -11.268689) to (5.645679 7.4017783 11.268689) with tilt (-0.00013045649 -3.8137003e-05 0.00042367373) triclinic box = (-5.645679 -7.4017783 -11.268689) to (5.645679 7.4017783 11.268689) with tilt (-0.00013045649 -3.8146533e-05 0.00042367373) triclinic box = (-5.645679 -7.4017783 -11.268689) to (5.645679 7.4017783 11.268689) with tilt (-0.00013045649 -3.8146533e-05 0.00042377959) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29467102 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021408509 estimated relative force accuracy = 6.4471089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.041432779 -2.8240154 -1806.8751 -1382.465 -9128.1815 720.35725 -420.07861 -877.68167 -65.123342 -1783.2471 -1364.3868 -9008.8147 710.93733 -414.58535 -866.20446 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188338 ave 188338 max 188338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188338 Ave neighs/atom = 535.05114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 7.4036273281812468028 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 7.4036273281812468028 z final -11.27150446654983007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 7.4036273281812468028 z final -11.27150446654983007 11.27150446654983007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 7.4036273281812468028 z final -11.27150446654983007 11.27150446654983007 xy final -0.0001304890769606476702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 7.4036273281812468028 z final -11.27150446654983007 11.27150446654983007 xy final -0.0001304890769606476702 xz final -3.8156062320904674554e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6470893881039128104 5.6470893881039128104 y final -7.4036273281812468028 7.4036273281812468028 z final -11.27150446654983007 11.27150446654983007 xy final -0.0001304890769606476702 xz final -3.8156062320904674554e-05 yz final 0.00042388545729042968269 remap Changing box ... triclinic box = (-5.6470894 -7.4017783 -11.268689) to (5.6470894 7.4017783 11.268689) with tilt (-0.00013045649 -3.8146533e-05 0.00042377959) triclinic box = (-5.6470894 -7.4036273 -11.268689) to (5.6470894 7.4036273 11.268689) with tilt (-0.00013045649 -3.8146533e-05 0.00042377959) triclinic box = (-5.6470894 -7.4036273 -11.271504) to (5.6470894 7.4036273 11.271504) with tilt (-0.00013045649 -3.8146533e-05 0.00042377959) triclinic box = (-5.6470894 -7.4036273 -11.271504) to (5.6470894 7.4036273 11.271504) with tilt (-0.00013048908 -3.8146533e-05 0.00042377959) triclinic box = (-5.6470894 -7.4036273 -11.271504) to (5.6470894 7.4036273 11.271504) with tilt (-0.00013048908 -3.8156062e-05 0.00042377959) triclinic box = (-5.6470894 -7.4036273 -11.271504) to (5.6470894 7.4036273 11.271504) with tilt (-0.00013048908 -3.8156062e-05 0.00042388546) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946588 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021422831 estimated relative force accuracy = 6.4514218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.055183303 -2.8239913 -2887.6721 -2328.5599 -10133.401 728.99782 -419.20978 -887.69203 -65.122788 -2849.9107 -2298.11 -10000.889 719.46491 -413.72789 -876.08392 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188220 ave 188220 max 188220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188220 Ave neighs/atom = 534.71591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 7.4054763859555183814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 7.4054763859555183814 z final -11.274319527605413782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 7.4054763859555183814 z final -11.274319527605413782 11.274319527605413782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 7.4054763859555183814 z final -11.274319527605413782 11.274319527605413782 xy final -0.00013052166664020829236 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 7.4054763859555183814 z final -11.274319527605413782 11.274319527605413782 xy final -0.00013052166664020829236 xz final -3.8165591806998810508e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6484997500889546629 5.6484997500889546629 y final -7.4054763859555183814 7.4054763859555183814 z final -11.274319527605413782 11.274319527605413782 xy final -0.00013052166664020829236 xz final -3.8165591806998810508e-05 yz final 0.00042399132278925346978 remap Changing box ... triclinic box = (-5.6484998 -7.4036273 -11.271504) to (5.6484998 7.4036273 11.271504) with tilt (-0.00013048908 -3.8156062e-05 0.00042388546) triclinic box = (-5.6484998 -7.4054764 -11.271504) to (5.6484998 7.4054764 11.271504) with tilt (-0.00013048908 -3.8156062e-05 0.00042388546) triclinic box = (-5.6484998 -7.4054764 -11.27432) to (5.6484998 7.4054764 11.27432) with tilt (-0.00013048908 -3.8156062e-05 0.00042388546) triclinic box = (-5.6484998 -7.4054764 -11.27432) to (5.6484998 7.4054764 11.27432) with tilt (-0.00013052167 -3.8156062e-05 0.00042388546) triclinic box = (-5.6484998 -7.4054764 -11.27432) to (5.6484998 7.4054764 11.27432) with tilt (-0.00013052167 -3.8165592e-05 0.00042388546) triclinic box = (-5.6484998 -7.4054764 -11.27432) to (5.6484998 7.4054764 11.27432) with tilt (-0.00013052167 -3.8165592e-05 0.00042399132) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464657 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021437161 estimated relative force accuracy = 6.4557374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.068906223 -2.8239615 -3965.998 -3272.3183 -11136.755 737.72981 -418.43935 -897.8075 -65.122099 -3914.1357 -3229.5271 -10991.123 728.08271 -412.96753 -886.06711 Loop time of 4.21e-07 on 1 procs for 0 steps with 352 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188116 ave 188116 max 188116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188116 Ave neighs/atom = 534.42045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 7.4073254437297899599 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 7.4073254437297899599 z final -11.277134588660995718 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 7.4073254437297899599 z final -11.277134588660995718 11.277134588660995718 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 7.4073254437297899599 z final -11.277134588660995718 11.277134588660995718 xy final -0.00013055425631976891451 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 7.4073254437297899599 z final -11.277134588660995718 11.277134588660995718 xy final -0.00013055425631976891451 xz final -3.8175121293092946463e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499101120739956272 5.6499101120739956272 y final -7.4073254437297899599 7.4073254437297899599 z final -11.277134588660995718 11.277134588660995718 xy final -0.00013055425631976891451 xz final -3.8175121293092946463e-05 yz final 0.00042409718828807731108 remap Changing box ... triclinic box = (-5.6499101 -7.4054764 -11.27432) to (5.6499101 7.4054764 11.27432) with tilt (-0.00013052167 -3.8165592e-05 0.00042399132) triclinic box = (-5.6499101 -7.4073254 -11.27432) to (5.6499101 7.4073254 11.27432) with tilt (-0.00013052167 -3.8165592e-05 0.00042399132) triclinic box = (-5.6499101 -7.4073254 -11.277135) to (5.6499101 7.4073254 11.277135) with tilt (-0.00013052167 -3.8165592e-05 0.00042399132) triclinic box = (-5.6499101 -7.4073254 -11.277135) to (5.6499101 7.4073254 11.277135) with tilt (-0.00013055426 -3.8165592e-05 0.00042399132) triclinic box = (-5.6499101 -7.4073254 -11.277135) to (5.6499101 7.4073254 11.277135) with tilt (-0.00013055426 -3.8175121e-05 0.00042399132) triclinic box = (-5.6499101 -7.4073254 -11.277135) to (5.6499101 7.4073254 11.277135) with tilt (-0.00013055426 -3.8175121e-05 0.00042409719) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463434 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000214515 estimated relative force accuracy = 6.4600556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.082598479 -2.8239276 -5042.4391 -4214.4244 -12138.371 746.35222 -417.60771 -907.8224 -65.121318 -4976.5005 -4159.3135 -11979.64 736.59237 -412.14676 -895.95105 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187990 ave 187990 max 187990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187990 Ave neighs/atom = 534.0625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 7.4091745015040597622 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 7.4091745015040597622 z final -11.279949649716575877 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 7.4091745015040597622 z final -11.279949649716575877 11.279949649716575877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 7.4091745015040597622 z final -11.279949649716575877 11.279949649716575877 xy final -0.00013058684599932948245 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 7.4091745015040597622 z final -11.279949649716575877 11.279949649716575877 xy final -0.00013058684599932948245 xz final -3.8184650779187068864e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513204740590357034 5.6513204740590357034 y final -7.4091745015040597622 7.4091745015040597622 z final -11.279949649716575877 11.279949649716575877 xy final -0.00013058684599932948245 xz final -3.8184650779187068864e-05 yz final 0.00042420305378690104396 remap Changing box ... triclinic box = (-5.6513205 -7.4073254 -11.277135) to (5.6513205 7.4073254 11.277135) with tilt (-0.00013055426 -3.8175121e-05 0.00042409719) triclinic box = (-5.6513205 -7.4091745 -11.277135) to (5.6513205 7.4091745 11.277135) with tilt (-0.00013055426 -3.8175121e-05 0.00042409719) triclinic box = (-5.6513205 -7.4091745 -11.27995) to (5.6513205 7.4091745 11.27995) with tilt (-0.00013055426 -3.8175121e-05 0.00042409719) triclinic box = (-5.6513205 -7.4091745 -11.27995) to (5.6513205 7.4091745 11.27995) with tilt (-0.00013058685 -3.8175121e-05 0.00042409719) triclinic box = (-5.6513205 -7.4091745 -11.27995) to (5.6513205 7.4091745 11.27995) with tilt (-0.00013058685 -3.8184651e-05 0.00042409719) triclinic box = (-5.6513205 -7.4091745 -11.27995) to (5.6513205 7.4091745 11.27995) with tilt (-0.00013058685 -3.8184651e-05 0.00042420305) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462212 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021465848 estimated relative force accuracy = 6.4643764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.096265615 -2.8238876 -6116.4113 -5154.1631 -13137.702 755.09568 -416.60785 -917.59378 -65.120395 -6036.4286 -5086.7635 -12965.904 745.2215 -411.15998 -905.59465 Loop time of 6.332e-06 on 1 procs for 0 steps with 352 atoms 15.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.332e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187882 ave 187882 max 187882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187882 Ave neighs/atom = 533.75568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 7.4110235592783313407 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 7.4110235592783313407 z final -11.282764710772159589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 7.4110235592783313407 z final -11.282764710772159589 11.282764710772159589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 7.4110235592783313407 z final -11.282764710772159589 11.282764710772159589 xy final -0.0001306194356788901046 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 7.4110235592783313407 z final -11.282764710772159589 11.282764710772159589 xy final -0.0001306194356788901046 xz final -3.8194180265281204819e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527308360440775559 5.6527308360440775559 y final -7.4110235592783313407 7.4110235592783313407 z final -11.282764710772159589 11.282764710772159589 xy final -0.0001306194356788901046 xz final -3.8194180265281204819e-05 yz final 0.00042430891928572488526 remap Changing box ... triclinic box = (-5.6527308 -7.4091745 -11.27995) to (5.6527308 7.4091745 11.27995) with tilt (-0.00013058685 -3.8184651e-05 0.00042420305) triclinic box = (-5.6527308 -7.4110236 -11.27995) to (5.6527308 7.4110236 11.27995) with tilt (-0.00013058685 -3.8184651e-05 0.00042420305) triclinic box = (-5.6527308 -7.4110236 -11.282765) to (5.6527308 7.4110236 11.282765) with tilt (-0.00013058685 -3.8184651e-05 0.00042420305) triclinic box = (-5.6527308 -7.4110236 -11.282765) to (5.6527308 7.4110236 11.282765) with tilt (-0.00013061944 -3.8184651e-05 0.00042420305) triclinic box = (-5.6527308 -7.4110236 -11.282765) to (5.6527308 7.4110236 11.282765) with tilt (-0.00013061944 -3.819418e-05 0.00042420305) triclinic box = (-5.6527308 -7.4110236 -11.282765) to (5.6527308 7.4110236 11.282765) with tilt (-0.00013061944 -3.819418e-05 0.00042430892) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460989 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021480205 estimated relative force accuracy = 6.4686999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.10990479 -2.8238427 -7188.189 -6092.1077 -14135.186 763.67348 -415.74124 -927.40457 -65.119361 -7094.1909 -6012.4429 -13950.344 753.68712 -410.30471 -915.27714 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187770 ave 187770 max 187770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187770 Ave neighs/atom = 533.4375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 7.4128726170526029193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 7.4128726170526029193 z final -11.285579771827741524 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 7.4128726170526029193 z final -11.285579771827741524 11.285579771827741524 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 7.4128726170526029193 z final -11.285579771827741524 11.285579771827741524 xy final -0.00013065202535845069965 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 7.4128726170526029193 z final -11.285579771827741524 11.285579771827741524 xy final -0.00013065202535845069965 xz final -3.8203709751375340773e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541411980291185202 5.6541411980291185202 y final -7.4128726170526029193 7.4128726170526029193 z final -11.285579771827741524 11.285579771827741524 xy final -0.00013065202535845069965 xz final -3.8203709751375340773e-05 yz final 0.00042441478478454867235 remap Changing box ... triclinic box = (-5.6541412 -7.4110236 -11.282765) to (5.6541412 7.4110236 11.282765) with tilt (-0.00013061944 -3.819418e-05 0.00042430892) triclinic box = (-5.6541412 -7.4128726 -11.282765) to (5.6541412 7.4128726 11.282765) with tilt (-0.00013061944 -3.819418e-05 0.00042430892) triclinic box = (-5.6541412 -7.4128726 -11.28558) to (5.6541412 7.4128726 11.28558) with tilt (-0.00013061944 -3.819418e-05 0.00042430892) triclinic box = (-5.6541412 -7.4128726 -11.28558) to (5.6541412 7.4128726 11.28558) with tilt (-0.00013065203 -3.819418e-05 0.00042430892) triclinic box = (-5.6541412 -7.4128726 -11.28558) to (5.6541412 7.4128726 11.28558) with tilt (-0.00013065203 -3.820371e-05 0.00042430892) triclinic box = (-5.6541412 -7.4128726 -11.28558) to (5.6541412 7.4128726 11.28558) with tilt (-0.00013065203 -3.820371e-05 0.00042441478) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459767 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002149457 estimated relative force accuracy = 6.4730259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.12351616 -2.8237924 -8257.2998 -7028.0503 -15130.861 772.29898 -414.80782 -937.15969 -65.1182 -8149.3213 -6936.1463 -14932.999 762.19983 -409.38349 -924.9047 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187640 ave 187640 max 187640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187640 Ave neighs/atom = 533.06818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 7.4147216748268736097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 7.4147216748268736097 z final -11.288394832883321683 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 7.4147216748268736097 z final -11.288394832883321683 11.288394832883321683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 7.4147216748268736097 z final -11.288394832883321683 11.288394832883321683 xy final -0.0001306846150380112947 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 7.4147216748268736097 z final -11.288394832883321683 11.288394832883321683 xy final -0.0001306846150380112947 xz final -3.8213239237469469952e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6555515600141585963 5.6555515600141585963 y final -7.4147216748268736097 7.4147216748268736097 z final -11.288394832883321683 11.288394832883321683 xy final -0.0001306846150380112947 xz final -3.8213239237469469952e-05 yz final 0.00042452065028337240523 remap Changing box ... triclinic box = (-5.6555516 -7.4128726 -11.28558) to (5.6555516 7.4128726 11.28558) with tilt (-0.00013065203 -3.820371e-05 0.00042441478) triclinic box = (-5.6555516 -7.4147217 -11.28558) to (5.6555516 7.4147217 11.28558) with tilt (-0.00013065203 -3.820371e-05 0.00042441478) triclinic box = (-5.6555516 -7.4147217 -11.288395) to (5.6555516 7.4147217 11.288395) with tilt (-0.00013065203 -3.820371e-05 0.00042441478) triclinic box = (-5.6555516 -7.4147217 -11.288395) to (5.6555516 7.4147217 11.288395) with tilt (-0.00013068462 -3.820371e-05 0.00042441478) triclinic box = (-5.6555516 -7.4147217 -11.288395) to (5.6555516 7.4147217 11.288395) with tilt (-0.00013068462 -3.8213239e-05 0.00042441478) triclinic box = (-5.6555516 -7.4147217 -11.288395) to (5.6555516 7.4147217 11.288395) with tilt (-0.00013068462 -3.8213239e-05 0.00042452065) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458544 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021508944 estimated relative force accuracy = 6.4773546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.13709872 -2.8237377 -9324.5671 -7962.0561 -16124.744 780.80726 -413.97529 -947.027 -65.116939 -9202.6322 -7857.9384 -15913.885 770.59685 -408.56184 -934.64298 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187534 ave 187534 max 187534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187534 Ave neighs/atom = 532.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 7.4165707326011451883 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 7.4165707326011451883 z final -11.291209893938905395 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 7.4165707326011451883 z final -11.291209893938905395 11.291209893938905395 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 7.4165707326011451883 z final -11.291209893938905395 11.291209893938905395 xy final -0.00013071720471757191685 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 7.4165707326011451883 z final -11.291209893938905395 11.291209893938905395 xy final -0.00013071720471757191685 xz final -3.8222768723563605906e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6569619219992004489 5.6569619219992004489 y final -7.4165707326011451883 7.4165707326011451883 z final -11.291209893938905395 11.291209893938905395 xy final -0.00013071720471757191685 xz final -3.8222768723563605906e-05 yz final 0.00042462651578219624653 remap Changing box ... triclinic box = (-5.6569619 -7.4147217 -11.288395) to (5.6569619 7.4147217 11.288395) with tilt (-0.00013068462 -3.8213239e-05 0.00042452065) triclinic box = (-5.6569619 -7.4165707 -11.288395) to (5.6569619 7.4165707 11.288395) with tilt (-0.00013068462 -3.8213239e-05 0.00042452065) triclinic box = (-5.6569619 -7.4165707 -11.29121) to (5.6569619 7.4165707 11.29121) with tilt (-0.00013068462 -3.8213239e-05 0.00042452065) triclinic box = (-5.6569619 -7.4165707 -11.29121) to (5.6569619 7.4165707 11.29121) with tilt (-0.0001307172 -3.8213239e-05 0.00042452065) triclinic box = (-5.6569619 -7.4165707 -11.29121) to (5.6569619 7.4165707 11.29121) with tilt (-0.0001307172 -3.8222769e-05 0.00042452065) triclinic box = (-5.6569619 -7.4165707 -11.29121) to (5.6569619 7.4165707 11.29121) with tilt (-0.0001307172 -3.8222769e-05 0.00042462652) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457322 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021523327 estimated relative force accuracy = 6.481686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.15065453 -2.8236772 -10389.173 -8894.1628 -17116.832 789.13597 -413.12214 -956.87121 -65.115544 -10253.316 -8777.8562 -16892.999 778.81665 -407.71985 -944.35846 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187406 ave 187406 max 187406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187406 Ave neighs/atom = 532.40341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 7.4184197903754149905 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 7.4184197903754149905 z final -11.294024954994485554 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 7.4184197903754149905 z final -11.294024954994485554 11.294024954994485554 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 7.4184197903754149905 z final -11.294024954994485554 11.294024954994485554 xy final -0.0001307497943971324848 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 7.4184197903754149905 z final -11.294024954994485554 11.294024954994485554 xy final -0.0001307497943971324848 xz final -3.8232298209657728308e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658372283984240525 5.658372283984240525 y final -7.4184197903754149905 7.4184197903754149905 z final -11.294024954994485554 11.294024954994485554 xy final -0.0001307497943971324848 xz final -3.8232298209657728308e-05 yz final 0.0004247323812810199252 remap Changing box ... triclinic box = (-5.6583723 -7.4165707 -11.29121) to (5.6583723 7.4165707 11.29121) with tilt (-0.0001307172 -3.8222769e-05 0.00042462652) triclinic box = (-5.6583723 -7.4184198 -11.29121) to (5.6583723 7.4184198 11.29121) with tilt (-0.0001307172 -3.8222769e-05 0.00042462652) triclinic box = (-5.6583723 -7.4184198 -11.294025) to (5.6583723 7.4184198 11.294025) with tilt (-0.0001307172 -3.8222769e-05 0.00042462652) triclinic box = (-5.6583723 -7.4184198 -11.294025) to (5.6583723 7.4184198 11.294025) with tilt (-0.00013074979 -3.8222769e-05 0.00042462652) triclinic box = (-5.6583723 -7.4184198 -11.294025) to (5.6583723 7.4184198 11.294025) with tilt (-0.00013074979 -3.8232298e-05 0.00042462652) triclinic box = (-5.6583723 -7.4184198 -11.294025) to (5.6583723 7.4184198 11.294025) with tilt (-0.00013074979 -3.8232298e-05 0.00042473238) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.294561 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021537718 estimated relative force accuracy = 6.4860199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.16418331 -2.823612 -11451.837 -9824.0407 -18106.917 797.63871 -412.27491 -966.61037 -65.11404 -11302.085 -9695.5743 -17870.138 787.2082 -406.8837 -953.97027 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187296 ave 187296 max 187296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187296 Ave neighs/atom = 532.09091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 7.4202688481496865691 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 7.4202688481496865691 z final -11.29684001605006749 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 7.4202688481496865691 z final -11.29684001605006749 11.29684001605006749 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 7.4202688481496865691 z final -11.29684001605006749 11.29684001605006749 xy final -0.00013078238407669310695 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 7.4202688481496865691 z final -11.29684001605006749 11.29684001605006749 xy final -0.00013078238407669310695 xz final -3.8241827695751864262e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6597826459692814893 5.6597826459692814893 y final -7.4202688481496865691 7.4202688481496865691 z final -11.29684001605006749 11.29684001605006749 xy final -0.00013078238407669310695 xz final -3.8241827695751864262e-05 yz final 0.0004248382467798437665 remap Changing box ... triclinic box = (-5.6597826 -7.4184198 -11.294025) to (5.6597826 7.4184198 11.294025) with tilt (-0.00013074979 -3.8232298e-05 0.00042473238) triclinic box = (-5.6597826 -7.4202688 -11.294025) to (5.6597826 7.4202688 11.294025) with tilt (-0.00013074979 -3.8232298e-05 0.00042473238) triclinic box = (-5.6597826 -7.4202688 -11.29684) to (5.6597826 7.4202688 11.29684) with tilt (-0.00013074979 -3.8232298e-05 0.00042473238) triclinic box = (-5.6597826 -7.4202688 -11.29684) to (5.6597826 7.4202688 11.29684) with tilt (-0.00013078238 -3.8232298e-05 0.00042473238) triclinic box = (-5.6597826 -7.4202688 -11.29684) to (5.6597826 7.4202688 11.29684) with tilt (-0.00013078238 -3.8241828e-05 0.00042473238) triclinic box = (-5.6597826 -7.4202688 -11.29684) to (5.6597826 7.4202688 11.29684) with tilt (-0.00013078238 -3.8241828e-05 0.00042483825) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454878 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021552119 estimated relative force accuracy = 6.4903565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.17768466 -2.8235416 -12512.273 -10752.017 -19094.941 806.08555 -411.41735 -976.44055 -65.112416 -12348.653 -10611.416 -18845.242 795.54458 -406.03736 -963.67189 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187192 ave 187192 max 187192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187192 Ave neighs/atom = 531.79545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 7.4221179059239581477 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 7.4221179059239581477 z final -11.299655077105651202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 7.4221179059239581477 z final -11.299655077105651202 11.299655077105651202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 7.4221179059239581477 z final -11.299655077105651202 11.299655077105651202 xy final -0.0001308149737562537291 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 7.4221179059239581477 z final -11.299655077105651202 11.299655077105651202 xy final -0.0001308149737562537291 xz final -3.8251357181846000217e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6611930079543233418 5.6611930079543233418 y final -7.4221179059239581477 7.4221179059239581477 z final -11.299655077105651202 11.299655077105651202 xy final -0.0001308149737562537291 xz final -3.8251357181846000217e-05 yz final 0.00042494411227866760779 remap Changing box ... triclinic box = (-5.661193 -7.4202688 -11.29684) to (5.661193 7.4202688 11.29684) with tilt (-0.00013078238 -3.8241828e-05 0.00042483825) triclinic box = (-5.661193 -7.4221179 -11.29684) to (5.661193 7.4221179 11.29684) with tilt (-0.00013078238 -3.8241828e-05 0.00042483825) triclinic box = (-5.661193 -7.4221179 -11.299655) to (5.661193 7.4221179 11.299655) with tilt (-0.00013078238 -3.8241828e-05 0.00042483825) triclinic box = (-5.661193 -7.4221179 -11.299655) to (5.661193 7.4221179 11.299655) with tilt (-0.00013081497 -3.8241828e-05 0.00042483825) triclinic box = (-5.661193 -7.4221179 -11.299655) to (5.661193 7.4221179 11.299655) with tilt (-0.00013081497 -3.8251357e-05 0.00042483825) triclinic box = (-5.661193 -7.4221179 -11.299655) to (5.661193 7.4221179 11.299655) with tilt (-0.00013081497 -3.8251357e-05 0.00042494411) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453656 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021566528 estimated relative force accuracy = 6.4946958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.19115863 -2.8234665 -13570.961 -11678.01 -20081.146 814.5231 -410.54661 -986.19576 -65.110685 -13393.497 -11525.3 -19818.55 803.8718 -405.17801 -973.29954 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187086 ave 187086 max 187086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187086 Ave neighs/atom = 531.49432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 7.4239669636982279499 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 7.4239669636982279499 z final -11.302470138161231361 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 7.4239669636982279499 z final -11.302470138161231361 11.302470138161231361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 7.4239669636982279499 z final -11.302470138161231361 11.302470138161231361 xy final -0.00013084756343581429704 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 7.4239669636982279499 z final -11.302470138161231361 11.302470138161231361 xy final -0.00013084756343581429704 xz final -3.8260886667940129395e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662603369939363418 5.662603369939363418 y final -7.4239669636982279499 7.4239669636982279499 z final -11.302470138161231361 11.302470138161231361 xy final -0.00013084756343581429704 xz final -3.8260886667940129395e-05 yz final 0.00042504997777749128646 remap Changing box ... triclinic box = (-5.6626034 -7.4221179 -11.299655) to (5.6626034 7.4221179 11.299655) with tilt (-0.00013081497 -3.8251357e-05 0.00042494411) triclinic box = (-5.6626034 -7.423967 -11.299655) to (5.6626034 7.423967 11.299655) with tilt (-0.00013081497 -3.8251357e-05 0.00042494411) triclinic box = (-5.6626034 -7.423967 -11.30247) to (5.6626034 7.423967 11.30247) with tilt (-0.00013081497 -3.8251357e-05 0.00042494411) triclinic box = (-5.6626034 -7.423967 -11.30247) to (5.6626034 7.423967 11.30247) with tilt (-0.00013084756 -3.8251357e-05 0.00042494411) triclinic box = (-5.6626034 -7.423967 -11.30247) to (5.6626034 7.423967 11.30247) with tilt (-0.00013084756 -3.8260887e-05 0.00042494411) triclinic box = (-5.6626034 -7.423967 -11.30247) to (5.6626034 7.423967 11.30247) with tilt (-0.00013084756 -3.8260887e-05 0.00042504998) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452434 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021580945 estimated relative force accuracy = 6.4990376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.20460212 -2.8233867 -14627.339 -12602.248 -21065.589 822.9489 -409.67208 -995.97156 -65.108845 -14436.062 -12437.451 -20790.12 812.18742 -404.31491 -982.94751 Loop time of 4.6e-07 on 1 procs for 0 steps with 352 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186984 ave 186984 max 186984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186984 Ave neighs/atom = 531.20455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 7.4258160214724995285 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 7.4258160214724995285 z final -11.305285199216813297 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 7.4258160214724995285 z final -11.305285199216813297 11.305285199216813297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 7.4258160214724995285 z final -11.305285199216813297 11.305285199216813297 xy final -0.0001308801531153749192 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 7.4258160214724995285 z final -11.305285199216813297 11.305285199216813297 xy final -0.0001308801531153749192 xz final -3.8270416154034265349e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640137319244052705 5.6640137319244052705 y final -7.4258160214724995285 7.4258160214724995285 z final -11.305285199216813297 11.305285199216813297 xy final -0.0001308801531153749192 xz final -3.8270416154034265349e-05 yz final 0.00042515584327631512776 remap Changing box ... triclinic box = (-5.6640137 -7.423967 -11.30247) to (5.6640137 7.423967 11.30247) with tilt (-0.00013084756 -3.8260887e-05 0.00042504998) triclinic box = (-5.6640137 -7.425816 -11.30247) to (5.6640137 7.425816 11.30247) with tilt (-0.00013084756 -3.8260887e-05 0.00042504998) triclinic box = (-5.6640137 -7.425816 -11.305285) to (5.6640137 7.425816 11.305285) with tilt (-0.00013084756 -3.8260887e-05 0.00042504998) triclinic box = (-5.6640137 -7.425816 -11.305285) to (5.6640137 7.425816 11.305285) with tilt (-0.00013088015 -3.8260887e-05 0.00042504998) triclinic box = (-5.6640137 -7.425816 -11.305285) to (5.6640137 7.425816 11.305285) with tilt (-0.00013088015 -3.8270416e-05 0.00042504998) triclinic box = (-5.6640137 -7.425816 -11.305285) to (5.6640137 7.425816 11.305285) with tilt (-0.00013088015 -3.8270416e-05 0.00042515584) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451212 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021595372 estimated relative force accuracy = 6.5033821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.21802265 -2.8233016 -15681.409 -13524.421 -22048.145 831.22973 -408.70111 -1005.7758 -65.106883 -15476.347 -13347.566 -21759.828 820.35996 -403.35664 -992.62349 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186876 ave 186876 max 186876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186876 Ave neighs/atom = 530.89773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 7.4276650792467711071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 7.4276650792467711071 z final -11.308100260272397009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 7.4276650792467711071 z final -11.308100260272397009 11.308100260272397009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 7.4276650792467711071 z final -11.308100260272397009 11.308100260272397009 xy final -0.00013091274279493551424 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 7.4276650792467711071 z final -11.308100260272397009 11.308100260272397009 xy final -0.00013091274279493551424 xz final -3.8279945640128401304e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654240939094462348 5.6654240939094462348 y final -7.4276650792467711071 7.4276650792467711071 z final -11.308100260272397009 11.308100260272397009 xy final -0.00013091274279493551424 xz final -3.8279945640128401304e-05 yz final 0.00042526170877513896906 remap Changing box ... triclinic box = (-5.6654241 -7.425816 -11.305285) to (5.6654241 7.425816 11.305285) with tilt (-0.00013088015 -3.8270416e-05 0.00042515584) triclinic box = (-5.6654241 -7.4276651 -11.305285) to (5.6654241 7.4276651 11.305285) with tilt (-0.00013088015 -3.8270416e-05 0.00042515584) triclinic box = (-5.6654241 -7.4276651 -11.3081) to (5.6654241 7.4276651 11.3081) with tilt (-0.00013088015 -3.8270416e-05 0.00042515584) triclinic box = (-5.6654241 -7.4276651 -11.3081) to (5.6654241 7.4276651 11.3081) with tilt (-0.00013091274 -3.8270416e-05 0.00042515584) triclinic box = (-5.6654241 -7.4276651 -11.3081) to (5.6654241 7.4276651 11.3081) with tilt (-0.00013091274 -3.8279946e-05 0.00042515584) triclinic box = (-5.6654241 -7.4276651 -11.3081) to (5.6654241 7.4276651 11.3081) with tilt (-0.00013091274 -3.8279946e-05 0.00042526171) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944999 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021609807 estimated relative force accuracy = 6.5077292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.23141688 -2.8232124 -16733.68 -14444.64 -23029.161 839.55971 -407.93465 -1015.4336 -65.104824 -16514.858 -14255.751 -22728.015 828.58101 -402.6002 -1002.1551 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186764 ave 186764 max 186764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186764 Ave neighs/atom = 530.57955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 7.4295141370210417975 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 7.4295141370210417975 z final -11.310915321327977168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 7.4295141370210417975 z final -11.310915321327977168 11.310915321327977168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 7.4295141370210417975 z final -11.310915321327977168 11.310915321327977168 xy final -0.00013094533247449610929 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 7.4295141370210417975 z final -11.310915321327977168 11.310915321327977168 xy final -0.00013094533247449610929 xz final -3.8289475126222523706e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.666834455894486311 5.666834455894486311 y final -7.4295141370210417975 7.4295141370210417975 z final -11.310915321327977168 11.310915321327977168 xy final -0.00013094533247449610929 xz final -3.8289475126222523706e-05 yz final 0.00042536757427396264773 remap Changing box ... triclinic box = (-5.6668345 -7.4276651 -11.3081) to (5.6668345 7.4276651 11.3081) with tilt (-0.00013091274 -3.8279946e-05 0.00042526171) triclinic box = (-5.6668345 -7.4295141 -11.3081) to (5.6668345 7.4295141 11.3081) with tilt (-0.00013091274 -3.8279946e-05 0.00042526171) triclinic box = (-5.6668345 -7.4295141 -11.310915) to (5.6668345 7.4295141 11.310915) with tilt (-0.00013091274 -3.8279946e-05 0.00042526171) triclinic box = (-5.6668345 -7.4295141 -11.310915) to (5.6668345 7.4295141 11.310915) with tilt (-0.00013094533 -3.8279946e-05 0.00042526171) triclinic box = (-5.6668345 -7.4295141 -11.310915) to (5.6668345 7.4295141 11.310915) with tilt (-0.00013094533 -3.8289475e-05 0.00042526171) triclinic box = (-5.6668345 -7.4295141 -11.310915) to (5.6668345 7.4295141 11.310915) with tilt (-0.00013094533 -3.8289475e-05 0.00042536757) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448769 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021624251 estimated relative force accuracy = 6.5120789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.24478649 -2.823117 -17783.258 -15362.812 -24008.016 847.95332 -407.08483 -1025.1719 -65.102626 -17550.711 -15161.916 -23694.07 836.86486 -401.76149 -1011.766 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186644 ave 186644 max 186644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186644 Ave neighs/atom = 530.23864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 7.4313631947953133761 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 7.4313631947953133761 z final -11.31373038238356088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 7.4313631947953133761 z final -11.31373038238356088 11.31373038238356088 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 7.4313631947953133761 z final -11.31373038238356088 11.31373038238356088 xy final -0.00013097792215405673144 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 7.4313631947953133761 z final -11.31373038238356088 11.31373038238356088 xy final -0.00013097792215405673144 xz final -3.829900461231665966e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6682448178795281635 5.6682448178795281635 y final -7.4313631947953133761 7.4313631947953133761 z final -11.31373038238356088 11.31373038238356088 xy final -0.00013097792215405673144 xz final -3.829900461231665966e-05 yz final 0.00042547343977278648903 remap Changing box ... triclinic box = (-5.6682448 -7.4295141 -11.310915) to (5.6682448 7.4295141 11.310915) with tilt (-0.00013094533 -3.8289475e-05 0.00042536757) triclinic box = (-5.6682448 -7.4313632 -11.310915) to (5.6682448 7.4313632 11.310915) with tilt (-0.00013094533 -3.8289475e-05 0.00042536757) triclinic box = (-5.6682448 -7.4313632 -11.31373) to (5.6682448 7.4313632 11.31373) with tilt (-0.00013094533 -3.8289475e-05 0.00042536757) triclinic box = (-5.6682448 -7.4313632 -11.31373) to (5.6682448 7.4313632 11.31373) with tilt (-0.00013097792 -3.8289475e-05 0.00042536757) triclinic box = (-5.6682448 -7.4313632 -11.31373) to (5.6682448 7.4313632 11.31373) with tilt (-0.00013097792 -3.8299005e-05 0.00042536757) triclinic box = (-5.6682448 -7.4313632 -11.31373) to (5.6682448 7.4313632 11.31373) with tilt (-0.00013097792 -3.8299005e-05 0.00042547344) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447547 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021638704 estimated relative force accuracy = 6.5164313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.25812309 -2.8230171 -18831.051 -16279.188 -24985.041 856.42735 -406.36769 -1034.9324 -65.100322 -18584.802 -16066.309 -24658.319 845.22807 -401.05373 -1021.3989 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186554 ave 186554 max 186554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186554 Ave neighs/atom = 529.98295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 7.4332122525695831783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 7.4332122525695831783 z final -11.316545443439141039 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 7.4332122525695831783 z final -11.316545443439141039 11.316545443439141039 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 7.4332122525695831783 z final -11.316545443439141039 11.316545443439141039 xy final -0.00013101051183361729939 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 7.4332122525695831783 z final -11.316545443439141039 11.316545443439141039 xy final -0.00013101051183361729939 xz final -3.8308534098410788838e-05 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6696551798645682396 5.6696551798645682396 y final -7.4332122525695831783 7.4332122525695831783 z final -11.316545443439141039 11.316545443439141039 xy final -0.00013101051183361729939 xz final -3.8308534098410788838e-05 yz final 0.00042557930527161022191 remap Changing box ... triclinic box = (-5.6696552 -7.4313632 -11.31373) to (5.6696552 7.4313632 11.31373) with tilt (-0.00013097792 -3.8299005e-05 0.00042547344) triclinic box = (-5.6696552 -7.4332123 -11.31373) to (5.6696552 7.4332123 11.31373) with tilt (-0.00013097792 -3.8299005e-05 0.00042547344) triclinic box = (-5.6696552 -7.4332123 -11.316545) to (5.6696552 7.4332123 11.316545) with tilt (-0.00013097792 -3.8299005e-05 0.00042547344) triclinic box = (-5.6696552 -7.4332123 -11.316545) to (5.6696552 7.4332123 11.316545) with tilt (-0.00013101051 -3.8299005e-05 0.00042547344) triclinic box = (-5.6696552 -7.4332123 -11.316545) to (5.6696552 7.4332123 11.316545) with tilt (-0.00013101051 -3.8308534e-05 0.00042547344) triclinic box = (-5.6696552 -7.4332123 -11.316545) to (5.6696552 7.4332123 11.316545) with tilt (-0.00013101051 -3.8308534e-05 0.00042557931) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446326 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021653165 estimated relative force accuracy = 6.5207863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.27143282 -2.8229116 -19876.3 -17193.505 -25960.015 864.73759 -405.60487 -1044.5988 -65.097888 -19616.383 -16968.67 -25620.543 853.42965 -400.30088 -1030.9389 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186446 ave 186446 max 186446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186446 Ave neighs/atom = 529.67614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 42.681081194508621479 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 -5.6400375781787088769 $(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 -5.6400375781787088769 5.6400375781787088769 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 -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 $(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 -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 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 -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 $(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 -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 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 -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final -0.00013032612856284469497 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final -0.00013032612856284469497 xz final -3.8108414890434021886e-05 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6400375781787088769 5.6400375781787088769 y final -7.3943820393098924626 7.3943820393098924626 z final -11.257429161271922169 11.257429161271922169 xy final -0.00013032612856284469497 xz final -3.8108414890434021886e-05 yz final 0.00042335612979631080145 remap Changing box ... triclinic box = (-5.6400376 -7.4332123 -11.316545) to (5.6400376 7.4332123 11.316545) with tilt (-0.00013101051 -3.8308534e-05 0.00042557931) triclinic box = (-5.6400376 -7.394382 -11.316545) to (5.6400376 7.394382 11.316545) with tilt (-0.00013101051 -3.8308534e-05 0.00042557931) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013101051 -3.8308534e-05 0.00042557931) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013032613 -3.8308534e-05 0.00042557931) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013032613 -3.8108415e-05 0.00042557931) triclinic box = (-5.6400376 -7.394382 -11.257429) to (5.6400376 7.394382 11.257429) with tilt (-0.00013032613 -3.8108415e-05 0.00042335613) # 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) = 0.29471994 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021351309 estimated relative force accuracy = 6.4298834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0 -2.8240639 2537.9428 2421.7153 -5089.3979 685.62673 -423.3098 -837.32159 -65.124461 2504.7548 2390.0471 -5022.8452 676.66098 -417.77429 -826.37216 600 0 -2.8241197 4.8618869 9.4537585 8.0773653 141.6348 -189.36216 -233.11406 -65.125749 4.7983093 9.3301342 7.9717397 139.78268 -186.88593 -230.06569 Loop time of 0.414115 on 1 procs for 26 steps with 352 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -65.1244609587337 -65.1257489088292 -65.1257489088292 Force two-norm initial, final = 336.89554 11.388504 Force max component initial, final = 275.51685 8.3329287 Final line search alpha, max atom move = 2.3438638e-08 1.953125e-07 Iterations, force evaluations = 26 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18615 | 0.18615 | 0.18615 | 0.0 | 44.95 Bond | 0.010168 | 0.010168 | 0.010168 | 0.0 | 2.46 Kspace | 0.080424 | 0.080424 | 0.080424 | 0.0 | 19.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011801 | 0.0011801 | 0.0011801 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2999e-05 | 6.2999e-05 | 6.2999e-05 | 0.0 | 0.02 Other | | 0.1361 | | | 32.87 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188752 ave 188752 max 188752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188752 Ave neighs/atom = 536.22727 Ave special neighs/atom = 3.9090909 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) = 0.29473895 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021316433 estimated relative force accuracy = 6.4193805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.11919035 -2.8241197 0.53979081 0.54798741 0.92951614 141.09209 -189.61408 -234.20189 -65.125749 0.53273211 0.54082153 0.9173611 139.24707 -187.13455 -231.1393 666 0.0017559571 -2.824145 692.80756 630.70636 -2547.4545 391.29694 -376.74636 -624.592 -65.126332 683.7479 622.45878 -2514.1421 386.18005 -371.81975 -616.42438 Loop time of 0.407531 on 1 procs for 66 steps with 352 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -65.1257489180817 -65.1263306304249 -65.1263316918541 Force two-norm initial, final = 23.621816 0.22695474 Force max component initial, final = 2.7485948 0.040493334 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 66 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27334 | 0.27334 | 0.27334 | 0.0 | 67.07 Bond | 0.014513 | 0.014513 | 0.014513 | 0.0 | 3.56 Kspace | 0.11729 | 0.11729 | 0.11729 | 0.0 | 28.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017403 | 0.0017403 | 0.0017403 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006564 | | | 0.16 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188800 ave 188800 max 188800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188800 Ave neighs/atom = 536.36364 Ave special neighs/atom = 3.9090909 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 -5.6457272478499245238 variable xhi_orig string $(xhi) variable xhi_orig string 5.6457272478499245238 variable ylo_orig string $(ylo) variable ylo_orig string -7.401780814053134705 variable yhi_orig string $(yhi) variable yhi_orig string 7.401780814053134705 variable zlo_orig string $(zlo) variable zlo_orig string -11.234440670291906628 variable zhi_orig string $(zhi) variable zhi_orig string 11.234440670291906628 variable xy_orig string $(xy) variable xy_orig string 0.0078062626387961223454 variable xz_orig string $(xz) variable xz_orig string -0.0040824185148518495059 variable yz_orig string $(yz) variable yz_orig string -0.010947365785257208784 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 -5.6174986116106753187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 7.3647719099828687916 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 7.3647719099828687916 z final -11.178268466940446402 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 7.3647719099828687916 z final -11.178268466940446402 11.178268466940446402 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 7.3647719099828687916 z final -11.178268466940446402 11.178268466940446402 xy final 0.0077672313256021419114 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 7.3647719099828687916 z final -11.178268466940446402 11.178268466940446402 xy final 0.0077672313256021419114 xz final -0.0040620064222775904492 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6174986116106753187 5.6174986116106753187 y final -7.3647719099828687916 7.3647719099828687916 z final -11.178268466940446402 11.178268466940446402 xy final 0.0077672313256021419114 xz final -0.0040620064222775904492 yz final -0.010892628956330922124 remap Changing box ... triclinic box = (-5.6174986 -7.4017808 -11.234441) to (5.6174986 7.4017808 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010947366) triclinic box = (-5.6174986 -7.3647719 -11.234441) to (5.6174986 7.3647719 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010947366) triclinic box = (-5.6174986 -7.3647719 -11.178268) to (5.6174986 7.3647719 11.178268) with tilt (0.0078062626 -0.0040824185 -0.010947366) triclinic box = (-5.6174986 -7.3647719 -11.178268) to (5.6174986 7.3647719 11.178268) with tilt (0.0077672313 -0.0040824185 -0.010947366) triclinic box = (-5.6174986 -7.3647719 -11.178268) to (5.6174986 7.3647719 11.178268) with tilt (0.0077672313 -0.0040620064 -0.010947366) triclinic box = (-5.6174986 -7.3647719 -11.178268) to (5.6174986 7.3647719 11.178268) with tilt (0.0077672313 -0.0040620064 -0.010892629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29498353 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021033263 estimated relative force accuracy = 6.3341046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.28258195 -2.8231936 22921.592 20090.429 18181.253 201.58904 -394.23895 -418.54812 -65.104392 22621.853 19827.712 17943.502 198.95292 -389.0836 -413.07488 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191566 ave 191566 max 191566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191566 Ave neighs/atom = 544.22159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20131.022060565563152 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 -5.6189100434226375569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 7.3666223551863820873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 7.3666223551863820873 z final -11.181077077108019679 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 7.3666223551863820873 z final -11.181077077108019679 11.181077077108019679 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 7.3666223551863820873 z final -11.181077077108019679 11.181077077108019679 xy final 0.0077691828912618407163 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 7.3666223551863820873 z final -11.181077077108019679 11.181077077108019679 xy final 0.0077691828912618407163 xz final -0.0040630270269063030117 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6189100434226375569 5.6189100434226375569 y final -7.3666223551863820873 7.3666223551863820873 z final -11.181077077108019679 11.181077077108019679 xy final 0.0077691828912618407163 xz final -0.0040630270269063030117 yz final -0.010895365797777237238 remap Changing box ... triclinic box = (-5.61891 -7.3647719 -11.178268) to (5.61891 7.3647719 11.178268) with tilt (0.0077672313 -0.0040620064 -0.010892629) triclinic box = (-5.61891 -7.3666224 -11.178268) to (5.61891 7.3666224 11.178268) with tilt (0.0077672313 -0.0040620064 -0.010892629) triclinic box = (-5.61891 -7.3666224 -11.181077) to (5.61891 7.3666224 11.181077) with tilt (0.0077672313 -0.0040620064 -0.010892629) triclinic box = (-5.61891 -7.3666224 -11.181077) to (5.61891 7.3666224 11.181077) with tilt (0.0077691829 -0.0040620064 -0.010892629) triclinic box = (-5.61891 -7.3666224 -11.181077) to (5.61891 7.3666224 11.181077) with tilt (0.0077691829 -0.004063027 -0.010892629) triclinic box = (-5.61891 -7.3666224 -11.181077) to (5.61891 7.3666224 11.181077) with tilt (0.0077691829 -0.004063027 -0.010895366) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2949713 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021047338 estimated relative force accuracy = 6.3383435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.26818179 -2.8232903 21787.866 19097.418 17125.483 211.25629 -393.25505 -429.08459 -65.106622 21502.952 18847.686 16901.538 208.49375 -388.11256 -423.47357 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191410 ave 191410 max 191410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191410 Ave neighs/atom = 543.77841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19084.058399383979122 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 -5.6203214752345997951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 7.3684728003898962712 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 7.3684728003898962712 z final -11.183885687275592957 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 7.3684728003898962712 z final -11.183885687275592957 11.183885687275592957 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 7.3684728003898962712 z final -11.183885687275592957 11.183885687275592957 xy final 0.0077711344569215403885 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 7.3684728003898962712 z final -11.183885687275592957 11.183885687275592957 xy final 0.0077711344569215403885 xz final -0.0040640476315350164416 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6203214752345997951 5.6203214752345997951 y final -7.3684728003898962712 7.3684728003898962712 z final -11.183885687275592957 11.183885687275592957 xy final 0.0077711344569215403885 xz final -0.0040640476315350164416 yz final -0.010898102639223552351 remap Changing box ... triclinic box = (-5.6203215 -7.3666224 -11.181077) to (5.6203215 7.3666224 11.181077) with tilt (0.0077691829 -0.004063027 -0.010895366) triclinic box = (-5.6203215 -7.3684728 -11.181077) to (5.6203215 7.3684728 11.181077) with tilt (0.0077691829 -0.004063027 -0.010895366) triclinic box = (-5.6203215 -7.3684728 -11.183886) to (5.6203215 7.3684728 11.183886) with tilt (0.0077691829 -0.004063027 -0.010895366) triclinic box = (-5.6203215 -7.3684728 -11.183886) to (5.6203215 7.3684728 11.183886) with tilt (0.0077711345 -0.004063027 -0.010895366) triclinic box = (-5.6203215 -7.3684728 -11.183886) to (5.6203215 7.3684728 11.183886) with tilt (0.0077711345 -0.0040640476 -0.010895366) triclinic box = (-5.6203215 -7.3684728 -11.183886) to (5.6203215 7.3684728 11.183886) with tilt (0.0077711345 -0.0040640476 -0.010898103) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29495906 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021061423 estimated relative force accuracy = 6.342585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.25381296 -2.8233817 20656.545 18106.622 16071.718 220.86153 -392.34731 -439.51057 -65.10873 20386.425 17869.846 15861.552 217.97338 -387.21669 -433.7632 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191228 ave 191228 max 191228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191228 Ave neighs/atom = 543.26136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18039.274699665707885 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 -5.6217329070465629215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 7.3703232455934086786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 7.3703232455934086786 z final -11.186694297443166235 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 7.3703232455934086786 z final -11.186694297443166235 11.186694297443166235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 7.3703232455934086786 z final -11.186694297443166235 11.186694297443166235 xy final 0.0077730860225812391934 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 7.3703232455934086786 z final -11.186694297443166235 11.186694297443166235 xy final 0.0077730860225812391934 xz final -0.0040650682361637290041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6217329070465629215 5.6217329070465629215 y final -7.3703232455934086786 7.3703232455934086786 z final -11.186694297443166235 11.186694297443166235 xy final 0.0077730860225812391934 xz final -0.0040650682361637290041 yz final -0.01090083948066986573 remap Changing box ... triclinic box = (-5.6217329 -7.3684728 -11.183886) to (5.6217329 7.3684728 11.183886) with tilt (0.0077711345 -0.0040640476 -0.010898103) triclinic box = (-5.6217329 -7.3703232 -11.183886) to (5.6217329 7.3703232 11.183886) with tilt (0.0077711345 -0.0040640476 -0.010898103) triclinic box = (-5.6217329 -7.3703232 -11.186694) to (5.6217329 7.3703232 11.186694) with tilt (0.0077711345 -0.0040640476 -0.010898103) triclinic box = (-5.6217329 -7.3703232 -11.186694) to (5.6217329 7.3703232 11.186694) with tilt (0.007773086 -0.0040640476 -0.010898103) triclinic box = (-5.6217329 -7.3703232 -11.186694) to (5.6217329 7.3703232 11.186694) with tilt (0.007773086 -0.0040650682 -0.010898103) triclinic box = (-5.6217329 -7.3703232 -11.186694) to (5.6217329 7.3703232 11.186694) with tilt (0.007773086 -0.0040650682 -0.010900839) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29494683 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021075516 estimated relative force accuracy = 6.3468291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.23947014 -2.8234685 19527.381 17117.769 15019.846 230.40456 -391.48942 -450.15723 -65.110731 19272.027 16893.924 14823.436 227.39162 -386.37002 -444.27064 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191082 ave 191082 max 191082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191082 Ave neighs/atom = 542.84659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16996.462292840857117 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 -5.6231443388585251597 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 7.3721736907969219743 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 7.3721736907969219743 z final -11.189502907610739513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 7.3721736907969219743 z final -11.189502907610739513 11.189502907610739513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 7.3721736907969219743 z final -11.189502907610739513 11.189502907610739513 xy final 0.0077750375882409379982 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 7.3721736907969219743 z final -11.189502907610739513 11.189502907610739513 xy final 0.0077750375882409379982 xz final -0.004066088840792442434 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6231443388585251597 5.6231443388585251597 y final -7.3721736907969219743 7.3721736907969219743 z final -11.189502907610739513 11.189502907610739513 xy final 0.0077750375882409379982 xz final -0.004066088840792442434 yz final -0.010903576322116179109 remap Changing box ... triclinic box = (-5.6231443 -7.3703232 -11.186694) to (5.6231443 7.3703232 11.186694) with tilt (0.007773086 -0.0040650682 -0.010900839) triclinic box = (-5.6231443 -7.3721737 -11.186694) to (5.6231443 7.3721737 11.186694) with tilt (0.007773086 -0.0040650682 -0.010900839) triclinic box = (-5.6231443 -7.3721737 -11.189503) to (5.6231443 7.3721737 11.189503) with tilt (0.007773086 -0.0040650682 -0.010900839) triclinic box = (-5.6231443 -7.3721737 -11.189503) to (5.6231443 7.3721737 11.189503) with tilt (0.0077750376 -0.0040650682 -0.010900839) triclinic box = (-5.6231443 -7.3721737 -11.189503) to (5.6231443 7.3721737 11.189503) with tilt (0.0077750376 -0.0040660888 -0.010900839) triclinic box = (-5.6231443 -7.3721737 -11.189503) to (5.6231443 7.3721737 11.189503) with tilt (0.0077750376 -0.0040660888 -0.010903576) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29493459 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021089618 estimated relative force accuracy = 6.3510759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.22515659 -2.8235498 18400.598 16131.233 13970.184 240.13911 -390.5712 -460.52403 -65.112606 18159.978 15920.289 13787.5 236.99887 -385.4638 -454.50188 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190972 ave 190972 max 190972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190972 Ave neighs/atom = 542.53409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15955.922285391119658 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 -5.6245557706704873979 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 7.37402413600043527 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 7.37402413600043527 z final -11.192311517778311014 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 7.37402413600043527 z final -11.192311517778311014 11.192311517778311014 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 7.37402413600043527 z final -11.192311517778311014 11.192311517778311014 xy final 0.0077769891539006368031 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 7.37402413600043527 z final -11.192311517778311014 11.192311517778311014 xy final 0.0077769891539006368031 xz final -0.0040671094454211549965 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6245557706704873979 5.6245557706704873979 y final -7.37402413600043527 7.37402413600043527 z final -11.192311517778311014 11.192311517778311014 xy final 0.0077769891539006368031 xz final -0.0040671094454211549965 yz final -0.010906313163562494223 remap Changing box ... triclinic box = (-5.6245558 -7.3721737 -11.189503) to (5.6245558 7.3721737 11.189503) with tilt (0.0077750376 -0.0040660888 -0.010903576) triclinic box = (-5.6245558 -7.3740241 -11.189503) to (5.6245558 7.3740241 11.189503) with tilt (0.0077750376 -0.0040660888 -0.010903576) triclinic box = (-5.6245558 -7.3740241 -11.192312) to (5.6245558 7.3740241 11.192312) with tilt (0.0077750376 -0.0040660888 -0.010903576) triclinic box = (-5.6245558 -7.3740241 -11.192312) to (5.6245558 7.3740241 11.192312) with tilt (0.0077769892 -0.0040660888 -0.010903576) triclinic box = (-5.6245558 -7.3740241 -11.192312) to (5.6245558 7.3740241 11.192312) with tilt (0.0077769892 -0.0040671094 -0.010903576) triclinic box = (-5.6245558 -7.3740241 -11.192312) to (5.6245558 7.3740241 11.192312) with tilt (0.0077769892 -0.0040671094 -0.010906313) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29492236 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021103729 estimated relative force accuracy = 6.3553253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.21087156 -2.8236257 17276.403 15146.553 12922.926 249.71903 -389.74901 -470.91022 -65.114356 17050.484 14948.485 12753.936 246.45352 -384.65236 -464.75226 Loop time of 4.8e-07 on 1 procs for 0 steps with 352 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190822 ave 190822 max 190822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190822 Ave neighs/atom = 542.10795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14917.635133386456801 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 -5.6259672024824505243 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 7.3758745812039494538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 7.3758745812039494538 z final -11.195120127945886068 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 7.3758745812039494538 z final -11.195120127945886068 11.195120127945886068 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 7.3758745812039494538 z final -11.195120127945886068 11.195120127945886068 xy final 0.0077789407195603364753 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 7.3758745812039494538 z final -11.195120127945886068 11.195120127945886068 xy final 0.0077789407195603364753 xz final -0.0040681300500498684264 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6259672024824505243 5.6259672024824505243 y final -7.3758745812039494538 7.3758745812039494538 z final -11.195120127945886068 11.195120127945886068 xy final 0.0077789407195603364753 xz final -0.0040681300500498684264 yz final -0.010909050005008809336 remap Changing box ... triclinic box = (-5.6259672 -7.3740241 -11.192312) to (5.6259672 7.3740241 11.192312) with tilt (0.0077769892 -0.0040671094 -0.010906313) triclinic box = (-5.6259672 -7.3758746 -11.192312) to (5.6259672 7.3758746 11.192312) with tilt (0.0077769892 -0.0040671094 -0.010906313) triclinic box = (-5.6259672 -7.3758746 -11.19512) to (5.6259672 7.3758746 11.19512) with tilt (0.0077769892 -0.0040671094 -0.010906313) triclinic box = (-5.6259672 -7.3758746 -11.19512) to (5.6259672 7.3758746 11.19512) with tilt (0.0077789407 -0.0040671094 -0.010906313) triclinic box = (-5.6259672 -7.3758746 -11.19512) to (5.6259672 7.3758746 11.19512) with tilt (0.0077789407 -0.0040681301 -0.010906313) triclinic box = (-5.6259672 -7.3758746 -11.19512) to (5.6259672 7.3758746 11.19512) with tilt (0.0077789407 -0.0040681301 -0.01090905) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29491013 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021117848 estimated relative force accuracy = 6.3595773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.1966153 -2.8236965 16154.425 14164.194 11877.526 259.2247 -389.02906 -481.34725 -65.115988 15943.177 13978.973 11722.207 255.83489 -383.94183 -475.0528 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190664 ave 190664 max 190664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190664 Ave neighs/atom = 541.65909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13881.452395413058184 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 -5.6273786342944127625 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 7.3777250264074618613 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 7.3777250264074618613 z final -11.19792873811345757 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 7.3777250264074618613 z final -11.19792873811345757 11.19792873811345757 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 7.3777250264074618613 z final -11.19792873811345757 11.19792873811345757 xy final 0.0077808922852200352802 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 7.3777250264074618613 z final -11.19792873811345757 11.19792873811345757 xy final 0.0077808922852200352802 xz final -0.0040691506546785809889 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6273786342944127625 5.6273786342944127625 y final -7.3777250264074618613 7.3777250264074618613 z final -11.19792873811345757 11.19792873811345757 xy final 0.0077808922852200352802 xz final -0.0040691506546785809889 yz final -0.010911786846455122715 remap Changing box ... triclinic box = (-5.6273786 -7.3758746 -11.19512) to (5.6273786 7.3758746 11.19512) with tilt (0.0077789407 -0.0040681301 -0.01090905) triclinic box = (-5.6273786 -7.377725 -11.19512) to (5.6273786 7.377725 11.19512) with tilt (0.0077789407 -0.0040681301 -0.01090905) triclinic box = (-5.6273786 -7.377725 -11.197929) to (5.6273786 7.377725 11.197929) with tilt (0.0077789407 -0.0040681301 -0.01090905) triclinic box = (-5.6273786 -7.377725 -11.197929) to (5.6273786 7.377725 11.197929) with tilt (0.0077808923 -0.0040681301 -0.01090905) triclinic box = (-5.6273786 -7.377725 -11.197929) to (5.6273786 7.377725 11.197929) with tilt (0.0077808923 -0.0040691507 -0.01090905) triclinic box = (-5.6273786 -7.377725 -11.197929) to (5.6273786 7.377725 11.197929) with tilt (0.0077808923 -0.0040691507 -0.010911787) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29489789 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021131976 estimated relative force accuracy = 6.3638319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.18238625 -2.8237616 15035.028 13183.938 10834.4 268.81413 -388.1892 -491.82542 -65.117489 14838.419 13011.535 10692.722 265.29892 -383.11295 -485.39395 Loop time of 4.8e-07 on 1 procs for 0 steps with 352 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190556 ave 190556 max 190556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190556 Ave neighs/atom = 541.35227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12847.558755696898515 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 -5.6287900661063750007 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 7.379575471610975157 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 7.379575471610975157 z final -11.200737348281030847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 7.379575471610975157 z final -11.200737348281030847 11.200737348281030847 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 7.379575471610975157 z final -11.200737348281030847 11.200737348281030847 xy final 0.007782843850879734085 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 7.379575471610975157 z final -11.200737348281030847 11.200737348281030847 xy final 0.007782843850879734085 xz final -0.0040701712593072935514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6287900661063750007 5.6287900661063750007 y final -7.379575471610975157 7.379575471610975157 z final -11.200737348281030847 11.200737348281030847 xy final 0.007782843850879734085 xz final -0.0040701712593072935514 yz final -0.010914523687901437829 remap Changing box ... triclinic box = (-5.6287901 -7.377725 -11.197929) to (5.6287901 7.377725 11.197929) with tilt (0.0077808923 -0.0040691507 -0.010911787) triclinic box = (-5.6287901 -7.3795755 -11.197929) to (5.6287901 7.3795755 11.197929) with tilt (0.0077808923 -0.0040691507 -0.010911787) triclinic box = (-5.6287901 -7.3795755 -11.200737) to (5.6287901 7.3795755 11.200737) with tilt (0.0077808923 -0.0040691507 -0.010911787) triclinic box = (-5.6287901 -7.3795755 -11.200737) to (5.6287901 7.3795755 11.200737) with tilt (0.0077828439 -0.0040691507 -0.010911787) triclinic box = (-5.6287901 -7.3795755 -11.200737) to (5.6287901 7.3795755 11.200737) with tilt (0.0077828439 -0.0040701713 -0.010911787) triclinic box = (-5.6287901 -7.3795755 -11.200737) to (5.6287901 7.3795755 11.200737) with tilt (0.0077828439 -0.0040701713 -0.010914524) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29488566 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021146113 estimated relative force accuracy = 6.3680891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.16818717 -2.8238216 13917.952 12205.842 9793.1534 278.33854 -387.30683 -502.05841 -65.118873 13735.95 12046.23 9665.0909 274.69878 -382.24212 -495.49312 Loop time of 3.3e-07 on 1 procs for 0 steps with 352 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190408 ave 190408 max 190408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190408 Ave neighs/atom = 540.93182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11815.757125920452381 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 -5.630201497918337239 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 7.3814259168144884526 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 7.3814259168144884526 z final -11.203545958448604125 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 7.3814259168144884526 z final -11.203545958448604125 11.203545958448604125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 7.3814259168144884526 z final -11.203545958448604125 11.203545958448604125 xy final 0.0077847954165394328899 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 7.3814259168144884526 z final -11.203545958448604125 11.203545958448604125 xy final 0.0077847954165394328899 xz final -0.0040711918639360069813 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.630201497918337239 5.630201497918337239 y final -7.3814259168144884526 7.3814259168144884526 z final -11.203545958448604125 11.203545958448604125 xy final 0.0077847954165394328899 xz final -0.0040711918639360069813 yz final -0.010917260529347751208 remap Changing box ... triclinic box = (-5.6302015 -7.3795755 -11.200737) to (5.6302015 7.3795755 11.200737) with tilt (0.0077828439 -0.0040701713 -0.010914524) triclinic box = (-5.6302015 -7.3814259 -11.200737) to (5.6302015 7.3814259 11.200737) with tilt (0.0077828439 -0.0040701713 -0.010914524) triclinic box = (-5.6302015 -7.3814259 -11.203546) to (5.6302015 7.3814259 11.203546) with tilt (0.0077828439 -0.0040701713 -0.010914524) triclinic box = (-5.6302015 -7.3814259 -11.203546) to (5.6302015 7.3814259 11.203546) with tilt (0.0077847954 -0.0040701713 -0.010914524) triclinic box = (-5.6302015 -7.3814259 -11.203546) to (5.6302015 7.3814259 11.203546) with tilt (0.0077847954 -0.0040711919 -0.010914524) triclinic box = (-5.6302015 -7.3814259 -11.203546) to (5.6302015 7.3814259 11.203546) with tilt (0.0077847954 -0.0040711919 -0.010917261) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29487343 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021160259 estimated relative force accuracy = 6.372349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.15401689 -2.8238761 12803.426 11229.766 8754.1404 287.88178 -386.53971 -512.31309 -65.120131 12635.999 11082.918 8639.6649 284.11722 -381.48503 -505.61371 Loop time of 5.01e-07 on 1 procs for 0 steps with 352 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190290 ave 190290 max 190290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190290 Ave neighs/atom = 540.59659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10786.193849202889396 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 -5.6316129297303003653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 7.3832763620180026365 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 7.3832763620180026365 z final -11.206354568616177403 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 7.3832763620180026365 z final -11.206354568616177403 11.206354568616177403 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 7.3832763620180026365 z final -11.206354568616177403 11.206354568616177403 xy final 0.0077867469821991325621 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 7.3832763620180026365 z final -11.206354568616177403 11.206354568616177403 xy final 0.0077867469821991325621 xz final -0.0040722124685647204112 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6316129297303003653 5.6316129297303003653 y final -7.3832763620180026365 7.3832763620180026365 z final -11.206354568616177403 11.206354568616177403 xy final 0.0077867469821991325621 xz final -0.0040722124685647204112 yz final -0.010919997370794066321 remap Changing box ... triclinic box = (-5.6316129 -7.3814259 -11.203546) to (5.6316129 7.3814259 11.203546) with tilt (0.0077847954 -0.0040711919 -0.010917261) triclinic box = (-5.6316129 -7.3832764 -11.203546) to (5.6316129 7.3832764 11.203546) with tilt (0.0077847954 -0.0040711919 -0.010917261) triclinic box = (-5.6316129 -7.3832764 -11.206355) to (5.6316129 7.3832764 11.206355) with tilt (0.0077847954 -0.0040711919 -0.010917261) triclinic box = (-5.6316129 -7.3832764 -11.206355) to (5.6316129 7.3832764 11.206355) with tilt (0.007786747 -0.0040711919 -0.010917261) triclinic box = (-5.6316129 -7.3832764 -11.206355) to (5.6316129 7.3832764 11.206355) with tilt (0.007786747 -0.0040722125 -0.010917261) triclinic box = (-5.6316129 -7.3832764 -11.206355) to (5.6316129 7.3832764 11.206355) with tilt (0.007786747 -0.0040722125 -0.010919997) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2948612 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021174413 estimated relative force accuracy = 6.3766115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.13987384 -2.8239261 11690.959 10255.871 7716.9204 297.44738 -385.57984 -522.59112 -65.121283 11538.08 10121.758 7616.0083 293.55774 -380.53771 -515.75734 Loop time of 5.11e-07 on 1 procs for 0 steps with 352 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190124 ave 190124 max 190124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190124 Ave neighs/atom = 540.125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9758.6152462938352983 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 -5.6330243615422626036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 7.385126807221515044 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 7.385126807221515044 z final -11.209163178783750681 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 7.385126807221515044 z final -11.209163178783750681 11.209163178783750681 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 7.385126807221515044 z final -11.209163178783750681 11.209163178783750681 xy final 0.0077886985478588313669 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 7.385126807221515044 z final -11.209163178783750681 11.209163178783750681 xy final 0.0077886985478588313669 xz final -0.0040732330731934329737 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6330243615422626036 5.6330243615422626036 y final -7.385126807221515044 7.385126807221515044 z final -11.209163178783750681 11.209163178783750681 xy final 0.0077886985478588313669 xz final -0.0040732330731934329737 yz final -0.0109227342122403797 remap Changing box ... triclinic box = (-5.6330244 -7.3832764 -11.206355) to (5.6330244 7.3832764 11.206355) with tilt (0.007786747 -0.0040722125 -0.010919997) triclinic box = (-5.6330244 -7.3851268 -11.206355) to (5.6330244 7.3851268 11.206355) with tilt (0.007786747 -0.0040722125 -0.010919997) triclinic box = (-5.6330244 -7.3851268 -11.209163) to (5.6330244 7.3851268 11.209163) with tilt (0.007786747 -0.0040722125 -0.010919997) triclinic box = (-5.6330244 -7.3851268 -11.209163) to (5.6330244 7.3851268 11.209163) with tilt (0.0077886985 -0.0040722125 -0.010919997) triclinic box = (-5.6330244 -7.3851268 -11.209163) to (5.6330244 7.3851268 11.209163) with tilt (0.0077886985 -0.0040732331 -0.010919997) triclinic box = (-5.6330244 -7.3851268 -11.209163) to (5.6330244 7.3851268 11.209163) with tilt (0.0077886985 -0.0040732331 -0.010922734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29484897 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021188576 estimated relative force accuracy = 6.3808766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.12575882 -2.8239709 10580.862 9283.9323 6681.5391 307.03281 -384.60567 -532.78553 -65.122317 10442.499 9162.5288 6594.1664 303.01782 -379.57629 -525.81844 Loop time of 5.11e-07 on 1 procs for 0 steps with 352 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189994 ave 189994 max 189994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189994 Ave neighs/atom = 539.75568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8733.0646069625436212 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 -5.6344357933542248418 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 7.3869772524250283396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 7.3869772524250283396 z final -11.211971788951322182 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 7.3869772524250283396 z final -11.211971788951322182 11.211971788951322182 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 7.3869772524250283396 z final -11.211971788951322182 11.211971788951322182 xy final 0.0077906501135185301718 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 7.3869772524250283396 z final -11.211971788951322182 11.211971788951322182 xy final 0.0077906501135185301718 xz final -0.0040742536778221455362 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6344357933542248418 5.6344357933542248418 y final -7.3869772524250283396 7.3869772524250283396 z final -11.211971788951322182 11.211971788951322182 xy final 0.0077906501135185301718 xz final -0.0040742536778221455362 yz final -0.010925471053686694814 remap Changing box ... triclinic box = (-5.6344358 -7.3851268 -11.209163) to (5.6344358 7.3851268 11.209163) with tilt (0.0077886985 -0.0040732331 -0.010922734) triclinic box = (-5.6344358 -7.3869773 -11.209163) to (5.6344358 7.3869773 11.209163) with tilt (0.0077886985 -0.0040732331 -0.010922734) triclinic box = (-5.6344358 -7.3869773 -11.211972) to (5.6344358 7.3869773 11.211972) with tilt (0.0077886985 -0.0040732331 -0.010922734) triclinic box = (-5.6344358 -7.3869773 -11.211972) to (5.6344358 7.3869773 11.211972) with tilt (0.0077906501 -0.0040732331 -0.010922734) triclinic box = (-5.6344358 -7.3869773 -11.211972) to (5.6344358 7.3869773 11.211972) with tilt (0.0077906501 -0.0040742537 -0.010922734) triclinic box = (-5.6344358 -7.3869773 -11.211972) to (5.6344358 7.3869773 11.211972) with tilt (0.0077906501 -0.0040742537 -0.010925471) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29483675 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021202747 estimated relative force accuracy = 6.3851443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.1116735 -2.8240098 9473.3257 8314.4247 5648.4546 316.38756 -383.75329 -543.12978 -65.123214 9349.4455 8205.6992 5574.5913 312.25025 -378.73505 -536.02742 Loop time of 5.51e-07 on 1 procs for 0 steps with 352 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189834 ave 189834 max 189834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189834 Ave neighs/atom = 539.30114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7709.9119939158763373 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 -5.63584722516618708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 7.3888276976285416353 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 7.3888276976285416353 z final -11.21478039911889546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 7.3888276976285416353 z final -11.21478039911889546 11.21478039911889546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 7.3888276976285416353 z final -11.21478039911889546 11.21478039911889546 xy final 0.0077926016791782289767 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 7.3888276976285416353 z final -11.21478039911889546 11.21478039911889546 xy final 0.0077926016791782289767 xz final -0.0040752742824508589661 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.63584722516618708 5.63584722516618708 y final -7.3888276976285416353 7.3888276976285416353 z final -11.21478039911889546 11.21478039911889546 xy final 0.0077926016791782289767 xz final -0.0040752742824508589661 yz final -0.010928207895133008193 remap Changing box ... triclinic box = (-5.6358472 -7.3869773 -11.211972) to (5.6358472 7.3869773 11.211972) with tilt (0.0077906501 -0.0040742537 -0.010925471) triclinic box = (-5.6358472 -7.3888277 -11.211972) to (5.6358472 7.3888277 11.211972) with tilt (0.0077906501 -0.0040742537 -0.010925471) triclinic box = (-5.6358472 -7.3888277 -11.21478) to (5.6358472 7.3888277 11.21478) with tilt (0.0077906501 -0.0040742537 -0.010925471) triclinic box = (-5.6358472 -7.3888277 -11.21478) to (5.6358472 7.3888277 11.21478) with tilt (0.0077926017 -0.0040742537 -0.010925471) triclinic box = (-5.6358472 -7.3888277 -11.21478) to (5.6358472 7.3888277 11.21478) with tilt (0.0077926017 -0.0040752743 -0.010925471) triclinic box = (-5.6358472 -7.3888277 -11.21478) to (5.6358472 7.3888277 11.21478) with tilt (0.0077926017 -0.0040752743 -0.010928208) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29482452 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021216927 estimated relative force accuracy = 6.3894147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.09761852 -2.8240443 8367.8021 7346.8768 4617.2464 326.00598 -382.86197 -553.32511 -65.124008 8258.3786 7250.8037 4556.8679 321.74289 -377.85538 -546.08942 Loop time of 5.01e-07 on 1 procs for 0 steps with 352 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189682 ave 189682 max 189682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189682 Ave neighs/atom = 538.86932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6688.6834009111125852 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 -5.6372586569781502064 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 7.3906781428320558192 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 7.3906781428320558192 z final -11.217589009286468738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 7.3906781428320558192 z final -11.217589009286468738 11.217589009286468738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 7.3906781428320558192 z final -11.217589009286468738 11.217589009286468738 xy final 0.0077945532448379286489 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 7.3906781428320558192 z final -11.217589009286468738 11.217589009286468738 xy final 0.0077945532448379286489 xz final -0.0040762948870795715287 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6372586569781502064 5.6372586569781502064 y final -7.3906781428320558192 7.3906781428320558192 z final -11.217589009286468738 11.217589009286468738 xy final 0.0077945532448379286489 xz final -0.0040762948870795715287 yz final -0.010930944736579323306 remap Changing box ... triclinic box = (-5.6372587 -7.3888277 -11.21478) to (5.6372587 7.3888277 11.21478) with tilt (0.0077926017 -0.0040752743 -0.010928208) triclinic box = (-5.6372587 -7.3906781 -11.21478) to (5.6372587 7.3906781 11.21478) with tilt (0.0077926017 -0.0040752743 -0.010928208) triclinic box = (-5.6372587 -7.3906781 -11.217589) to (5.6372587 7.3906781 11.217589) with tilt (0.0077926017 -0.0040752743 -0.010928208) triclinic box = (-5.6372587 -7.3906781 -11.217589) to (5.6372587 7.3906781 11.217589) with tilt (0.0077945532 -0.0040752743 -0.010928208) triclinic box = (-5.6372587 -7.3906781 -11.217589) to (5.6372587 7.3906781 11.217589) with tilt (0.0077945532 -0.0040762949 -0.010928208) triclinic box = (-5.6372587 -7.3906781 -11.217589) to (5.6372587 7.3906781 11.217589) with tilt (0.0077945532 -0.0040762949 -0.010930945) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29481229 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021231116 estimated relative force accuracy = 6.3936876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.083589911 -2.8240742 7264.416 6381.1534 3587.8041 335.43442 -381.91959 -563.52964 -65.124699 7169.4212 6297.7087 3540.8874 331.04803 -376.92533 -556.16051 Loop time of 4.91e-07 on 1 procs for 0 steps with 352 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189566 ave 189566 max 189566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189566 Ave neighs/atom = 538.53977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5669.3391029958338549 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 -5.6386700887901124446 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 7.3925285880355682266 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 7.3925285880355682266 z final -11.220397619454042015 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 7.3925285880355682266 z final -11.220397619454042015 11.220397619454042015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 7.3925285880355682266 z final -11.220397619454042015 11.220397619454042015 xy final 0.0077965048104976274537 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 7.3925285880355682266 z final -11.220397619454042015 11.220397619454042015 xy final 0.0077965048104976274537 xz final -0.0040773154917082849585 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6386700887901124446 5.6386700887901124446 y final -7.3925285880355682266 7.3925285880355682266 z final -11.220397619454042015 11.220397619454042015 xy final 0.0077965048104976274537 xz final -0.0040773154917082849585 yz final -0.01093368157802563842 remap Changing box ... triclinic box = (-5.6386701 -7.3906781 -11.217589) to (5.6386701 7.3906781 11.217589) with tilt (0.0077945532 -0.0040762949 -0.010930945) triclinic box = (-5.6386701 -7.3925286 -11.217589) to (5.6386701 7.3925286 11.217589) with tilt (0.0077945532 -0.0040762949 -0.010930945) triclinic box = (-5.6386701 -7.3925286 -11.220398) to (5.6386701 7.3925286 11.220398) with tilt (0.0077945532 -0.0040762949 -0.010930945) triclinic box = (-5.6386701 -7.3925286 -11.220398) to (5.6386701 7.3925286 11.220398) with tilt (0.0077965048 -0.0040762949 -0.010930945) triclinic box = (-5.6386701 -7.3925286 -11.220398) to (5.6386701 7.3925286 11.220398) with tilt (0.0077965048 -0.0040773155 -0.010930945) triclinic box = (-5.6386701 -7.3925286 -11.220398) to (5.6386701 7.3925286 11.220398) with tilt (0.0077965048 -0.0040773155 -0.010933682) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29480007 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021245314 estimated relative force accuracy = 6.3979632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.06958919 -2.8240984 6163.6052 5417.764 2560.3529 344.65603 -380.99203 -573.81513 -65.125256 6083.0054 5346.9173 2526.8719 340.14906 -376.0099 -566.3115 Loop time of 5.01e-07 on 1 procs for 0 steps with 352 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189422 ave 189422 max 189422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189422 Ave neighs/atom = 538.13068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4652.2648779390401614 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 -5.6400815206020746828 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 7.3943790332390815223 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 7.3943790332390815223 z final -11.223206229621615293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 7.3943790332390815223 z final -11.223206229621615293 11.223206229621615293 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 7.3943790332390815223 z final -11.223206229621615293 11.223206229621615293 xy final 0.0077984563761573262586 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 7.3943790332390815223 z final -11.223206229621615293 11.223206229621615293 xy final 0.0077984563761573262586 xz final -0.0040783360963369975211 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6400815206020746828 5.6400815206020746828 y final -7.3943790332390815223 7.3943790332390815223 z final -11.223206229621615293 11.223206229621615293 xy final 0.0077984563761573262586 xz final -0.0040783360963369975211 yz final -0.010936418419471951799 remap Changing box ... triclinic box = (-5.6400815 -7.3925286 -11.220398) to (5.6400815 7.3925286 11.220398) with tilt (0.0077965048 -0.0040773155 -0.010933682) triclinic box = (-5.6400815 -7.394379 -11.220398) to (5.6400815 7.394379 11.220398) with tilt (0.0077965048 -0.0040773155 -0.010933682) triclinic box = (-5.6400815 -7.394379 -11.223206) to (5.6400815 7.394379 11.223206) with tilt (0.0077965048 -0.0040773155 -0.010933682) triclinic box = (-5.6400815 -7.394379 -11.223206) to (5.6400815 7.394379 11.223206) with tilt (0.0077984564 -0.0040773155 -0.010933682) triclinic box = (-5.6400815 -7.394379 -11.223206) to (5.6400815 7.394379 11.223206) with tilt (0.0077984564 -0.0040783361 -0.010933682) triclinic box = (-5.6400815 -7.394379 -11.223206) to (5.6400815 7.394379 11.223206) with tilt (0.0077984564 -0.0040783361 -0.010936418) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29478784 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002125952 estimated relative force accuracy = 6.4022414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.055617146 -2.8241176 5064.8956 4456.4171 1535.0604 354.0466 -380.15497 -583.93225 -65.125699 4998.6633 4398.1418 1514.9868 349.41683 -375.18378 -576.29632 Loop time of 5.11e-07 on 1 procs for 0 steps with 352 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189288 ave 189288 max 189288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189288 Ave neighs/atom = 537.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3637.2639679511908071 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 -5.641492952414036921 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 7.396229478442594818 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 7.396229478442594818 z final -11.226014839789186794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 7.396229478442594818 z final -11.226014839789186794 11.226014839789186794 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 7.396229478442594818 z final -11.226014839789186794 11.226014839789186794 xy final 0.0078004079418170250634 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 7.396229478442594818 z final -11.226014839789186794 11.226014839789186794 xy final 0.0078004079418170250634 xz final -0.0040793567009657100836 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.641492952414036921 5.641492952414036921 y final -7.396229478442594818 7.396229478442594818 z final -11.226014839789186794 11.226014839789186794 xy final 0.0078004079418170250634 xz final -0.0040793567009657100836 yz final -0.010939155260918265178 remap Changing box ... triclinic box = (-5.641493 -7.394379 -11.223206) to (5.641493 7.394379 11.223206) with tilt (0.0077984564 -0.0040783361 -0.010936418) triclinic box = (-5.641493 -7.3962295 -11.223206) to (5.641493 7.3962295 11.223206) with tilt (0.0077984564 -0.0040783361 -0.010936418) triclinic box = (-5.641493 -7.3962295 -11.226015) to (5.641493 7.3962295 11.226015) with tilt (0.0077984564 -0.0040783361 -0.010936418) triclinic box = (-5.641493 -7.3962295 -11.226015) to (5.641493 7.3962295 11.226015) with tilt (0.0078004079 -0.0040783361 -0.010936418) triclinic box = (-5.641493 -7.3962295 -11.226015) to (5.641493 7.3962295 11.226015) with tilt (0.0078004079 -0.0040793567 -0.010936418) triclinic box = (-5.641493 -7.3962295 -11.226015) to (5.641493 7.3962295 11.226015) with tilt (0.0078004079 -0.0040793567 -0.010939155) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29477562 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021273735 estimated relative force accuracy = 6.4065223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.041672945 -2.8241318 3968.6158 3496.9767 511.39974 363.35513 -379.33801 -594.07623 -65.126028 3916.7193 3451.2476 504.71231 358.60363 -374.37751 -586.30766 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189180 ave 189180 max 189180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189180 Ave neighs/atom = 537.44318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2624.2263949933371805 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 -5.6429043842260000474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 7.3980799236461081136 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 7.3980799236461081136 z final -11.228823449956761849 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 7.3980799236461081136 z final -11.228823449956761849 11.228823449956761849 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 7.3980799236461081136 z final -11.228823449956761849 11.228823449956761849 xy final 0.0078023595074767247357 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 7.3980799236461081136 z final -11.228823449956761849 11.228823449956761849 xy final 0.0078023595074767247357 xz final -0.0040803773055944235135 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6429043842260000474 5.6429043842260000474 y final -7.3980799236461081136 7.3980799236461081136 z final -11.228823449956761849 11.228823449956761849 xy final 0.0078023595074767247357 xz final -0.0040803773055944235135 yz final -0.010941892102364580291 remap Changing box ... triclinic box = (-5.6429044 -7.3962295 -11.226015) to (5.6429044 7.3962295 11.226015) with tilt (0.0078004079 -0.0040793567 -0.010939155) triclinic box = (-5.6429044 -7.3980799 -11.226015) to (5.6429044 7.3980799 11.226015) with tilt (0.0078004079 -0.0040793567 -0.010939155) triclinic box = (-5.6429044 -7.3980799 -11.228823) to (5.6429044 7.3980799 11.228823) with tilt (0.0078004079 -0.0040793567 -0.010939155) triclinic box = (-5.6429044 -7.3980799 -11.228823) to (5.6429044 7.3980799 11.228823) with tilt (0.0078023595 -0.0040793567 -0.010939155) triclinic box = (-5.6429044 -7.3980799 -11.228823) to (5.6429044 7.3980799 11.228823) with tilt (0.0078023595 -0.0040803773 -0.010939155) triclinic box = (-5.6429044 -7.3980799 -11.228823) to (5.6429044 7.3980799 11.228823) with tilt (0.0078023595 -0.0040803773 -0.010941892) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29476339 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021287959 estimated relative force accuracy = 6.4108057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.027757232 -2.8241413 2874.3501 2539.5112 -509.96214 372.6815 -378.55898 -604.24445 -65.126245 2836.763 2506.3027 -503.2935 367.80805 -373.60867 -596.3429 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189024 ave 189024 max 189024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189024 Ave neighs/atom = 537 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1613.2573762806705417 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 -5.6443158160379622856 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 7.3999303688496214093 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 7.3999303688496214093 z final -11.23163206012433335 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 7.3999303688496214093 z final -11.23163206012433335 11.23163206012433335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 7.3999303688496214093 z final -11.23163206012433335 11.23163206012433335 xy final 0.0078043110731364235405 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 7.3999303688496214093 z final -11.23163206012433335 11.23163206012433335 xy final 0.0078043110731364235405 xz final -0.0040813979102231369434 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6443158160379622856 5.6443158160379622856 y final -7.3999303688496214093 7.3999303688496214093 z final -11.23163206012433335 11.23163206012433335 xy final 0.0078043110731364235405 xz final -0.0040813979102231369434 yz final -0.010944628943810895405 remap Changing box ... triclinic box = (-5.6443158 -7.3980799 -11.228823) to (5.6443158 7.3980799 11.228823) with tilt (0.0078023595 -0.0040803773 -0.010941892) triclinic box = (-5.6443158 -7.3999304 -11.228823) to (5.6443158 7.3999304 11.228823) with tilt (0.0078023595 -0.0040803773 -0.010941892) triclinic box = (-5.6443158 -7.3999304 -11.231632) to (5.6443158 7.3999304 11.231632) with tilt (0.0078023595 -0.0040803773 -0.010941892) triclinic box = (-5.6443158 -7.3999304 -11.231632) to (5.6443158 7.3999304 11.231632) with tilt (0.0078043111 -0.0040803773 -0.010941892) triclinic box = (-5.6443158 -7.3999304 -11.231632) to (5.6443158 7.3999304 11.231632) with tilt (0.0078043111 -0.0040813979 -0.010941892) triclinic box = (-5.6443158 -7.3999304 -11.231632) to (5.6443158 7.3999304 11.231632) with tilt (0.0078043111 -0.0040813979 -0.010944629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29475117 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021302192 estimated relative force accuracy = 6.4150918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.01386631 -2.8241456 1782.4957 1584.126 -1529.6885 381.99824 -377.62806 -614.35531 -65.126344 1759.1865 1563.4108 -1509.6852 377.00295 -372.68992 -606.32155 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188902 ave 188902 max 188902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188902 Ave neighs/atom = 536.65341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 604.30405497978188123 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 -5.6457272478499245238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final 0.0078062626387961223454 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final 0.0078062626387961223454 xz final -0.0040824185148518495059 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final 0.0078062626387961223454 xz final -0.0040824185148518495059 yz final -0.010947365785257208784 remap Changing box ... triclinic box = (-5.6457272 -7.3999304 -11.231632) to (5.6457272 7.3999304 11.231632) with tilt (0.0078043111 -0.0040813979 -0.010944629) triclinic box = (-5.6457272 -7.4017808 -11.231632) to (5.6457272 7.4017808 11.231632) with tilt (0.0078043111 -0.0040813979 -0.010944629) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078043111 -0.0040813979 -0.010944629) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078062626 -0.0040813979 -0.010944629) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010944629) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010947366) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29473895 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021316433 estimated relative force accuracy = 6.4193805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.0017559571 -2.824145 692.80756 630.70636 -2547.4545 391.29694 -376.74636 -624.592 -65.126332 683.7479 622.45878 -2514.1421 386.18005 -371.81975 -616.42438 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188802 ave 188802 max 188802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188802 Ave neighs/atom = 536.36932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 402.64513772037611261 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 -5.6471386796618876502 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 7.4036312592566488888 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 7.4036312592566488888 z final -11.237249280459479905 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 7.4036312592566488888 z final -11.237249280459479905 11.237249280459479905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 7.4036312592566488888 z final -11.237249280459479905 11.237249280459479905 xy final 0.0078082142044558220176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 7.4036312592566488888 z final -11.237249280459479905 11.237249280459479905 xy final 0.0078082142044558220176 xz final -0.0040834391194805629358 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6471386796618876502 5.6471386796618876502 y final -7.4036312592566488888 7.4036312592566488888 z final -11.237249280459479905 11.237249280459479905 xy final 0.0078082142044558220176 xz final -0.0040834391194805629358 yz final -0.010950102626703523898 remap Changing box ... triclinic box = (-5.6471387 -7.4017808 -11.234441) to (5.6471387 7.4017808 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010947366) triclinic box = (-5.6471387 -7.4036313 -11.234441) to (5.6471387 7.4036313 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010947366) triclinic box = (-5.6471387 -7.4036313 -11.237249) to (5.6471387 7.4036313 11.237249) with tilt (0.0078062626 -0.0040824185 -0.010947366) triclinic box = (-5.6471387 -7.4036313 -11.237249) to (5.6471387 7.4036313 11.237249) with tilt (0.0078082142 -0.0040824185 -0.010947366) triclinic box = (-5.6471387 -7.4036313 -11.237249) to (5.6471387 7.4036313 11.237249) with tilt (0.0078082142 -0.0040834391 -0.010947366) triclinic box = (-5.6471387 -7.4036313 -11.237249) to (5.6471387 7.4036313 11.237249) with tilt (0.0078082142 -0.0040834391 -0.010950103) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29472673 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021330683 estimated relative force accuracy = 6.4236718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.013823864 -2.824139 -394.73421 -320.47584 -3563.0619 400.57767 -375.90745 -634.74669 -65.126193 -389.57238 -316.28506 -3516.4687 395.33942 -370.99181 -626.44628 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188688 ave 188688 max 188688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188688 Ave neighs/atom = 536.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 7.4054817044601612963 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 7.4054817044601612963 z final -11.240057890627051407 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 7.4054817044601612963 z final -11.240057890627051407 11.240057890627051407 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 7.4054817044601612963 z final -11.240057890627051407 11.240057890627051407 xy final 0.0078101657701155199551 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 7.4054817044601612963 z final -11.240057890627051407 11.240057890627051407 xy final 0.0078101657701155199551 xz final -0.0040844597241092754983 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6485501114738490003 5.6485501114738490003 y final -7.4054817044601612963 7.4054817044601612963 z final -11.240057890627051407 11.240057890627051407 xy final 0.0078101657701155199551 xz final -0.0040844597241092754983 yz final -0.010952839468149837276 remap Changing box ... triclinic box = (-5.6485501 -7.4036313 -11.237249) to (5.6485501 7.4036313 11.237249) with tilt (0.0078082142 -0.0040834391 -0.010950103) triclinic box = (-5.6485501 -7.4054817 -11.237249) to (5.6485501 7.4054817 11.237249) with tilt (0.0078082142 -0.0040834391 -0.010950103) triclinic box = (-5.6485501 -7.4054817 -11.240058) to (5.6485501 7.4054817 11.240058) with tilt (0.0078082142 -0.0040834391 -0.010950103) triclinic box = (-5.6485501 -7.4054817 -11.240058) to (5.6485501 7.4054817 11.240058) with tilt (0.0078101658 -0.0040834391 -0.010950103) triclinic box = (-5.6485501 -7.4054817 -11.240058) to (5.6485501 7.4054817 11.240058) with tilt (0.0078101658 -0.0040844597 -0.010950103) triclinic box = (-5.6485501 -7.4054817 -11.240058) to (5.6485501 7.4054817 11.240058) with tilt (0.0078101658 -0.0040844597 -0.010952839) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29471451 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021344941 estimated relative force accuracy = 6.4279657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.027628256 -2.8241278 -1479.9944 -1269.327 -4576.7587 409.82057 -375.06919 -644.79835 -65.125934 -1460.6409 -1252.7284 -4516.9097 404.46145 -370.16451 -636.36649 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188574 ave 188574 max 188574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188574 Ave neighs/atom = 535.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 7.407332149663674592 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 7.407332149663674592 z final -11.242866500794626461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 7.407332149663674592 z final -11.242866500794626461 11.242866500794626461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 7.407332149663674592 z final -11.242866500794626461 11.242866500794626461 xy final 0.0078121173357752196273 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 7.407332149663674592 z final -11.242866500794626461 11.242866500794626461 xy final 0.0078121173357752196273 xz final -0.0040854803287379889282 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6499615432858121267 5.6499615432858121267 y final -7.407332149663674592 7.407332149663674592 z final -11.242866500794626461 11.242866500794626461 xy final 0.0078121173357752196273 xz final -0.0040854803287379889282 yz final -0.01095557630959615239 remap Changing box ... triclinic box = (-5.6499615 -7.4054817 -11.240058) to (5.6499615 7.4054817 11.240058) with tilt (0.0078101658 -0.0040844597 -0.010952839) triclinic box = (-5.6499615 -7.4073321 -11.240058) to (5.6499615 7.4073321 11.240058) with tilt (0.0078101658 -0.0040844597 -0.010952839) triclinic box = (-5.6499615 -7.4073321 -11.242867) to (5.6499615 7.4073321 11.242867) with tilt (0.0078101658 -0.0040844597 -0.010952839) triclinic box = (-5.6499615 -7.4073321 -11.242867) to (5.6499615 7.4073321 11.242867) with tilt (0.0078121173 -0.0040844597 -0.010952839) triclinic box = (-5.6499615 -7.4073321 -11.242867) to (5.6499615 7.4073321 11.242867) with tilt (0.0078121173 -0.0040854803 -0.010952839) triclinic box = (-5.6499615 -7.4073321 -11.242867) to (5.6499615 7.4073321 11.242867) with tilt (0.0078121173 -0.0040854803 -0.010955576) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29470229 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021359209 estimated relative force accuracy = 6.4322623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.041403778 -2.8241113 -2563.0622 -2216.3442 -5588.2418 419.03056 -374.25859 -654.98628 -65.125555 -2529.5457 -2187.3617 -5515.1659 413.55101 -369.36451 -646.4212 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188466 ave 188466 max 188466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188466 Ave neighs/atom = 535.41477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 7.4091825948671869995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 7.4091825948671869995 z final -11.245675110962197962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 7.4091825948671869995 z final -11.245675110962197962 11.245675110962197962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 7.4091825948671869995 z final -11.245675110962197962 11.245675110962197962 xy final 0.0078140689014349184321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 7.4091825948671869995 z final -11.245675110962197962 11.245675110962197962 xy final 0.0078140689014349184321 xz final -0.0040865009333667006233 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6513729750977734767 5.6513729750977734767 y final -7.4091825948671869995 7.4091825948671869995 z final -11.245675110962197962 11.245675110962197962 xy final 0.0078140689014349184321 xz final -0.0040865009333667006233 yz final -0.010958313151042464034 remap Changing box ... triclinic box = (-5.651373 -7.4073321 -11.242867) to (5.651373 7.4073321 11.242867) with tilt (0.0078121173 -0.0040854803 -0.010955576) triclinic box = (-5.651373 -7.4091826 -11.242867) to (5.651373 7.4091826 11.242867) with tilt (0.0078121173 -0.0040854803 -0.010955576) triclinic box = (-5.651373 -7.4091826 -11.245675) to (5.651373 7.4091826 11.245675) with tilt (0.0078121173 -0.0040854803 -0.010955576) triclinic box = (-5.651373 -7.4091826 -11.245675) to (5.651373 7.4091826 11.245675) with tilt (0.0078140689 -0.0040854803 -0.010955576) triclinic box = (-5.651373 -7.4091826 -11.245675) to (5.651373 7.4091826 11.245675) with tilt (0.0078140689 -0.0040865009 -0.010955576) triclinic box = (-5.651373 -7.4091826 -11.245675) to (5.651373 7.4091826 11.245675) with tilt (0.0078140689 -0.0040865009 -0.010958313) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29469007 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021373485 estimated relative force accuracy = 6.4365614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.055151074 -2.82409 -3643.8383 -3161.3929 -6598.075 428.30715 -373.63372 -665.08646 -65.125063 -3596.1888 -3120.0522 -6511.7937 422.70629 -368.74781 -656.38931 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188348 ave 188348 max 188348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188348 Ave neighs/atom = 535.07955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 7.4110330400707011833 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 7.4110330400707011833 z final -11.24848372112977124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 7.4110330400707011833 z final -11.24848372112977124 11.24848372112977124 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 7.4110330400707011833 z final -11.24848372112977124 11.24848372112977124 xy final 0.0078160204670946181044 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 7.4110330400707011833 z final -11.24848372112977124 11.24848372112977124 xy final 0.0078160204670946181044 xz final -0.0040875215379954140532 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6527844069097366031 5.6527844069097366031 y final -7.4110330400707011833 7.4110330400707011833 z final -11.24848372112977124 11.24848372112977124 xy final 0.0078160204670946181044 xz final -0.0040875215379954140532 yz final -0.010961049992488779148 remap Changing box ... triclinic box = (-5.6527844 -7.4091826 -11.245675) to (5.6527844 7.4091826 11.245675) with tilt (0.0078140689 -0.0040865009 -0.010958313) triclinic box = (-5.6527844 -7.411033 -11.245675) to (5.6527844 7.411033 11.245675) with tilt (0.0078140689 -0.0040865009 -0.010958313) triclinic box = (-5.6527844 -7.411033 -11.248484) to (5.6527844 7.411033 11.248484) with tilt (0.0078140689 -0.0040865009 -0.010958313) triclinic box = (-5.6527844 -7.411033 -11.248484) to (5.6527844 7.411033 11.248484) with tilt (0.0078160205 -0.0040865009 -0.010958313) triclinic box = (-5.6527844 -7.411033 -11.248484) to (5.6527844 7.411033 11.248484) with tilt (0.0078160205 -0.0040875215 -0.010958313) triclinic box = (-5.6527844 -7.411033 -11.248484) to (5.6527844 7.411033 11.248484) with tilt (0.0078160205 -0.0040875215 -0.01096105) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29467785 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021387769 estimated relative force accuracy = 6.4408632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.068870757 -2.8240628 -4721.9768 -4104.2879 -7605.8648 437.56105 -372.90474 -675.2309 -65.124436 -4660.2287 -4050.6173 -7506.4049 431.83918 -368.02837 -666.40109 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188222 ave 188222 max 188222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188222 Ave neighs/atom = 534.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 7.412883485274214479 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 7.412883485274214479 z final -11.251292331297344518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 7.412883485274214479 z final -11.251292331297344518 11.251292331297344518 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 7.412883485274214479 z final -11.251292331297344518 11.251292331297344518 xy final 0.0078179720327543177766 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 7.412883485274214479 z final -11.251292331297344518 11.251292331297344518 xy final 0.0078179720327543177766 xz final -0.0040885421426241274831 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6541958387216997295 5.6541958387216997295 y final -7.412883485274214479 7.412883485274214479 z final -11.251292331297344518 11.251292331297344518 xy final 0.0078179720327543177766 xz final -0.0040885421426241274831 yz final -0.010963786833935095996 remap Changing box ... triclinic box = (-5.6541958 -7.411033 -11.248484) to (5.6541958 7.411033 11.248484) with tilt (0.0078160205 -0.0040875215 -0.01096105) triclinic box = (-5.6541958 -7.4128835 -11.248484) to (5.6541958 7.4128835 11.248484) with tilt (0.0078160205 -0.0040875215 -0.01096105) triclinic box = (-5.6541958 -7.4128835 -11.251292) to (5.6541958 7.4128835 11.251292) with tilt (0.0078160205 -0.0040875215 -0.01096105) triclinic box = (-5.6541958 -7.4128835 -11.251292) to (5.6541958 7.4128835 11.251292) with tilt (0.007817972 -0.0040875215 -0.01096105) triclinic box = (-5.6541958 -7.4128835 -11.251292) to (5.6541958 7.4128835 11.251292) with tilt (0.007817972 -0.0040885421 -0.01096105) triclinic box = (-5.6541958 -7.4128835 -11.251292) to (5.6541958 7.4128835 11.251292) with tilt (0.007817972 -0.0040885421 -0.010963787) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29466564 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021402063 estimated relative force accuracy = 6.4451676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.082559782 -2.8240311 -5798.1233 -5045.3719 -8611.7353 446.75268 -372.13201 -685.18161 -65.123706 -5722.3028 -4979.3949 -8499.1219 440.91061 -367.26574 -676.22167 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188110 ave 188110 max 188110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188110 Ave neighs/atom = 534.40341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 7.4147339304777268865 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 7.4147339304777268865 z final -11.254100941464916019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 7.4147339304777268865 z final -11.254100941464916019 11.254100941464916019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 7.4147339304777268865 z final -11.254100941464916019 11.254100941464916019 xy final 0.0078199235984140157141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 7.4147339304777268865 z final -11.254100941464916019 11.254100941464916019 xy final 0.0078199235984140157141 xz final -0.0040895627472528400456 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6556072705336610795 5.6556072705336610795 y final -7.4147339304777268865 7.4147339304777268865 z final -11.254100941464916019 11.254100941464916019 xy final 0.0078199235984140157141 xz final -0.0040895627472528400456 yz final -0.01096652367538140764 remap Changing box ... triclinic box = (-5.6556073 -7.4128835 -11.251292) to (5.6556073 7.4128835 11.251292) with tilt (0.007817972 -0.0040885421 -0.010963787) triclinic box = (-5.6556073 -7.4147339 -11.251292) to (5.6556073 7.4147339 11.251292) with tilt (0.007817972 -0.0040885421 -0.010963787) triclinic box = (-5.6556073 -7.4147339 -11.254101) to (5.6556073 7.4147339 11.254101) with tilt (0.007817972 -0.0040885421 -0.010963787) triclinic box = (-5.6556073 -7.4147339 -11.254101) to (5.6556073 7.4147339 11.254101) with tilt (0.0078199236 -0.0040885421 -0.010963787) triclinic box = (-5.6556073 -7.4147339 -11.254101) to (5.6556073 7.4147339 11.254101) with tilt (0.0078199236 -0.0040895627 -0.010963787) triclinic box = (-5.6556073 -7.4147339 -11.254101) to (5.6556073 7.4147339 11.254101) with tilt (0.0078199236 -0.0040895627 -0.010966524) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465342 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021416365 estimated relative force accuracy = 6.4494747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.096223823 -2.8239943 -6871.9096 -5984.5697 -9615.6642 455.89977 -371.29659 -694.96958 -65.122855 -6782.0474 -5906.3111 -9489.9227 449.93809 -366.44124 -685.88165 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187968 ave 187968 max 187968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187968 Ave neighs/atom = 534 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 7.4165843756812410703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 7.4165843756812410703 z final -11.256909551632491073 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 7.4165843756812410703 z final -11.256909551632491073 11.256909551632491073 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 7.4165843756812410703 z final -11.256909551632491073 11.256909551632491073 xy final 0.0078218751640737153863 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 7.4165843756812410703 z final -11.256909551632491073 11.256909551632491073 xy final 0.0078218751640737153863 xz final -0.0040905833518815534755 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6570187023456242059 5.6570187023456242059 y final -7.4165843756812410703 7.4165843756812410703 z final -11.256909551632491073 11.256909551632491073 xy final 0.0078218751640737153863 xz final -0.0040905833518815534755 yz final -0.010969260516827722754 remap Changing box ... triclinic box = (-5.6570187 -7.4147339 -11.254101) to (5.6570187 7.4147339 11.254101) with tilt (0.0078199236 -0.0040895627 -0.010966524) triclinic box = (-5.6570187 -7.4165844 -11.254101) to (5.6570187 7.4165844 11.254101) with tilt (0.0078199236 -0.0040895627 -0.010966524) triclinic box = (-5.6570187 -7.4165844 -11.25691) to (5.6570187 7.4165844 11.25691) with tilt (0.0078199236 -0.0040895627 -0.010966524) triclinic box = (-5.6570187 -7.4165844 -11.25691) to (5.6570187 7.4165844 11.25691) with tilt (0.0078218752 -0.0040895627 -0.010966524) triclinic box = (-5.6570187 -7.4165844 -11.25691) to (5.6570187 7.4165844 11.25691) with tilt (0.0078218752 -0.0040905834 -0.010966524) triclinic box = (-5.6570187 -7.4165844 -11.25691) to (5.6570187 7.4165844 11.25691) with tilt (0.0078218752 -0.0040905834 -0.010969261) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464121 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021430676 estimated relative force accuracy = 6.4537843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.10985948 -2.8239524 -7943.498 -6921.5814 -10618.067 464.93684 -370.48569 -704.85637 -65.12189 -7839.623 -6831.0697 -10479.217 458.85699 -365.64095 -695.63915 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187856 ave 187856 max 187856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187856 Ave neighs/atom = 533.68182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 7.4184348208847552542 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 7.4184348208847552542 z final -11.259718161800064351 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 7.4184348208847552542 z final -11.259718161800064351 11.259718161800064351 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 7.4184348208847552542 z final -11.259718161800064351 11.259718161800064351 xy final 0.0078238267297334150585 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 7.4184348208847552542 z final -11.259718161800064351 11.259718161800064351 xy final 0.0078238267297334150585 xz final -0.0040916039565102669054 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6584301341575873323 5.6584301341575873323 y final -7.4184348208847552542 7.4184348208847552542 z final -11.259718161800064351 11.259718161800064351 xy final 0.0078238267297334150585 xz final -0.0040916039565102669054 yz final -0.010971997358274037868 remap Changing box ... triclinic box = (-5.6584301 -7.4165844 -11.25691) to (5.6584301 7.4165844 11.25691) with tilt (0.0078218752 -0.0040905834 -0.010969261) triclinic box = (-5.6584301 -7.4184348 -11.25691) to (5.6584301 7.4184348 11.25691) with tilt (0.0078218752 -0.0040905834 -0.010969261) triclinic box = (-5.6584301 -7.4184348 -11.259718) to (5.6584301 7.4184348 11.259718) with tilt (0.0078218752 -0.0040905834 -0.010969261) triclinic box = (-5.6584301 -7.4184348 -11.259718) to (5.6584301 7.4184348 11.259718) with tilt (0.0078238267 -0.0040905834 -0.010969261) triclinic box = (-5.6584301 -7.4184348 -11.259718) to (5.6584301 7.4184348 11.259718) with tilt (0.0078238267 -0.004091604 -0.010969261) triclinic box = (-5.6584301 -7.4184348 -11.259718) to (5.6584301 7.4184348 11.259718) with tilt (0.0078238267 -0.004091604 -0.010971997) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462899 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021444995 estimated relative force accuracy = 6.4580966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.12346853 -2.8239056 -9012.7867 -7856.7356 -11618.345 473.98289 -369.59141 -714.73829 -65.12081 -8894.9289 -7753.9951 -11466.415 467.78474 -364.75836 -705.39185 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187726 ave 187726 max 187726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187726 Ave neighs/atom = 533.3125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 7.4202852660882667735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 7.4202852660882667735 z final -11.262526771967635852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 7.4202852660882667735 z final -11.262526771967635852 11.262526771967635852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 7.4202852660882667735 z final -11.262526771967635852 11.262526771967635852 xy final 0.007825778295393112996 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 7.4202852660882667735 z final -11.262526771967635852 11.262526771967635852 xy final 0.007825778295393112996 xz final -0.0040926245611389786005 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6598415659695486823 5.6598415659695486823 y final -7.4202852660882667735 7.4202852660882667735 z final -11.262526771967635852 11.262526771967635852 xy final 0.007825778295393112996 xz final -0.0040926245611389786005 yz final -0.010974734199720351246 remap Changing box ... triclinic box = (-5.6598416 -7.4184348 -11.259718) to (5.6598416 7.4184348 11.259718) with tilt (0.0078238267 -0.004091604 -0.010971997) triclinic box = (-5.6598416 -7.4202853 -11.259718) to (5.6598416 7.4202853 11.259718) with tilt (0.0078238267 -0.004091604 -0.010971997) triclinic box = (-5.6598416 -7.4202853 -11.262527) to (5.6598416 7.4202853 11.262527) with tilt (0.0078238267 -0.004091604 -0.010971997) triclinic box = (-5.6598416 -7.4202853 -11.262527) to (5.6598416 7.4202853 11.262527) with tilt (0.0078257783 -0.004091604 -0.010971997) triclinic box = (-5.6598416 -7.4202853 -11.262527) to (5.6598416 7.4202853 11.262527) with tilt (0.0078257783 -0.0040926246 -0.010971997) triclinic box = (-5.6598416 -7.4202853 -11.262527) to (5.6598416 7.4202853 11.262527) with tilt (0.0078257783 -0.0040926246 -0.010974734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461678 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021459323 estimated relative force accuracy = 6.4624115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.13704955 -2.8238543 -10080.315 -8790.0246 -12616.875 483.02788 -368.76666 -724.57301 -65.119628 -9948.4974 -8675.0798 -12451.888 476.71146 -363.94439 -715.09796 Loop time of 4.8e-07 on 1 procs for 0 steps with 352 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187610 ave 187610 max 187610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187610 Ave neighs/atom = 532.98295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 7.4221357112917809573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 7.4221357112917809573 z final -11.26533538213520913 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 7.4221357112917809573 z final -11.26533538213520913 11.26533538213520913 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 7.4221357112917809573 z final -11.26533538213520913 11.26533538213520913 xy final 0.0078277298610528126682 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 7.4221357112917809573 z final -11.26533538213520913 11.26533538213520913 xy final 0.0078277298610528126682 xz final -0.0040936451657676920304 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6612529977815118087 5.6612529977815118087 y final -7.4221357112917809573 7.4221357112917809573 z final -11.26533538213520913 11.26533538213520913 xy final 0.0078277298610528126682 xz final -0.0040936451657676920304 yz final -0.01097747104116666636 remap Changing box ... triclinic box = (-5.661253 -7.4202853 -11.262527) to (5.661253 7.4202853 11.262527) with tilt (0.0078257783 -0.0040926246 -0.010974734) triclinic box = (-5.661253 -7.4221357 -11.262527) to (5.661253 7.4221357 11.262527) with tilt (0.0078257783 -0.0040926246 -0.010974734) triclinic box = (-5.661253 -7.4221357 -11.265335) to (5.661253 7.4221357 11.265335) with tilt (0.0078257783 -0.0040926246 -0.010974734) triclinic box = (-5.661253 -7.4221357 -11.265335) to (5.661253 7.4221357 11.265335) with tilt (0.0078277299 -0.0040926246 -0.010974734) triclinic box = (-5.661253 -7.4221357 -11.265335) to (5.661253 7.4221357 11.265335) with tilt (0.0078277299 -0.0040936452 -0.010974734) triclinic box = (-5.661253 -7.4221357 -11.265335) to (5.661253 7.4221357 11.265335) with tilt (0.0078277299 -0.0040936452 -0.010977471) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460456 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002147366 estimated relative force accuracy = 6.466729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.1506028 -2.8237978 -11145.708 -9721.0965 -13613.297 492.07959 -367.95404 -734.53487 -65.118326 -10999.959 -9593.9763 -13435.28 485.6448 -363.1424 -724.92955 Loop time of 4.5e-07 on 1 procs for 0 steps with 352 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187512 ave 187512 max 187512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187512 Ave neighs/atom = 532.70455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 7.4239861564952933648 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 7.4239861564952933648 z final -11.268143992302780632 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 7.4239861564952933648 z final -11.268143992302780632 11.268143992302780632 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 7.4239861564952933648 z final -11.268143992302780632 11.268143992302780632 xy final 0.0078296814267125106057 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 7.4239861564952933648 z final -11.268143992302780632 11.268143992302780632 xy final 0.0078296814267125106057 xz final -0.004094665770396404593 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.662664429593474047 5.662664429593474047 y final -7.4239861564952933648 7.4239861564952933648 z final -11.268143992302780632 11.268143992302780632 xy final 0.0078296814267125106057 xz final -0.004094665770396404593 yz final -0.010980207882612979739 remap Changing box ... triclinic box = (-5.6626644 -7.4221357 -11.265335) to (5.6626644 7.4221357 11.265335) with tilt (0.0078277299 -0.0040936452 -0.010977471) triclinic box = (-5.6626644 -7.4239862 -11.265335) to (5.6626644 7.4239862 11.265335) with tilt (0.0078277299 -0.0040936452 -0.010977471) triclinic box = (-5.6626644 -7.4239862 -11.268144) to (5.6626644 7.4239862 11.268144) with tilt (0.0078277299 -0.0040936452 -0.010977471) triclinic box = (-5.6626644 -7.4239862 -11.268144) to (5.6626644 7.4239862 11.268144) with tilt (0.0078296814 -0.0040936452 -0.010977471) triclinic box = (-5.6626644 -7.4239862 -11.268144) to (5.6626644 7.4239862 11.268144) with tilt (0.0078296814 -0.0040946658 -0.010977471) triclinic box = (-5.6626644 -7.4239862 -11.268144) to (5.6626644 7.4239862 11.268144) with tilt (0.0078296814 -0.0040946658 -0.010980208) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459235 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021488006 estimated relative force accuracy = 6.4710492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.16412653 -2.8237356 -12208.682 -10650.166 -14607.503 500.93855 -367.1759 -744.2772 -65.116889 -12049.032 -10510.896 -14416.484 494.38791 -362.37444 -734.54448 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187426 ave 187426 max 187426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187426 Ave neighs/atom = 532.46023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 7.4258366016988075486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 7.4258366016988075486 z final -11.270952602470355686 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 7.4258366016988075486 z final -11.270952602470355686 11.270952602470355686 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 7.4258366016988075486 z final -11.270952602470355686 11.270952602470355686 xy final 0.0078316329923722102779 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 7.4258366016988075486 z final -11.270952602470355686 11.270952602470355686 xy final 0.0078316329923722102779 xz final -0.0040956863750251180228 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6640758614054362852 5.6640758614054362852 y final -7.4258366016988075486 7.4258366016988075486 z final -11.270952602470355686 11.270952602470355686 xy final 0.0078316329923722102779 xz final -0.0040956863750251180228 yz final -0.010982944724059294853 remap Changing box ... triclinic box = (-5.6640759 -7.4239862 -11.268144) to (5.6640759 7.4239862 11.268144) with tilt (0.0078296814 -0.0040946658 -0.010980208) triclinic box = (-5.6640759 -7.4258366 -11.268144) to (5.6640759 7.4258366 11.268144) with tilt (0.0078296814 -0.0040946658 -0.010980208) triclinic box = (-5.6640759 -7.4258366 -11.270953) to (5.6640759 7.4258366 11.270953) with tilt (0.0078296814 -0.0040946658 -0.010980208) triclinic box = (-5.6640759 -7.4258366 -11.270953) to (5.6640759 7.4258366 11.270953) with tilt (0.007831633 -0.0040946658 -0.010980208) triclinic box = (-5.6640759 -7.4258366 -11.270953) to (5.6640759 7.4258366 11.270953) with tilt (0.007831633 -0.0040956864 -0.010980208) triclinic box = (-5.6640759 -7.4258366 -11.270953) to (5.6640759 7.4258366 11.270953) with tilt (0.007831633 -0.0040956864 -0.010982945) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458014 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002150236 estimated relative force accuracy = 6.4753719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.17762546 -2.8236695 -13269.735 -11577.494 -15600.385 509.91232 -366.37897 -754.01017 -65.115366 -13096.21 -11426.099 -15396.383 503.24433 -361.58793 -744.15018 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187342 ave 187342 max 187342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187342 Ave neighs/atom = 532.22159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 7.4276870469023208443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 7.4276870469023208443 z final -11.273761212637928963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 7.4276870469023208443 z final -11.273761212637928963 11.273761212637928963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 7.4276870469023208443 z final -11.273761212637928963 11.273761212637928963 xy final 0.0078335845580319099501 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 7.4276870469023208443 z final -11.273761212637928963 11.273761212637928963 xy final 0.0078335845580319099501 xz final -0.0040967069796538314527 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6654872932173994116 5.6654872932173994116 y final -7.4276870469023208443 7.4276870469023208443 z final -11.273761212637928963 11.273761212637928963 xy final 0.0078335845580319099501 xz final -0.0040967069796538314527 yz final -0.010985681565505609966 remap Changing box ... triclinic box = (-5.6654873 -7.4258366 -11.270953) to (5.6654873 7.4258366 11.270953) with tilt (0.007831633 -0.0040956864 -0.010982945) triclinic box = (-5.6654873 -7.427687 -11.270953) to (5.6654873 7.427687 11.270953) with tilt (0.007831633 -0.0040956864 -0.010982945) triclinic box = (-5.6654873 -7.427687 -11.273761) to (5.6654873 7.427687 11.273761) with tilt (0.007831633 -0.0040956864 -0.010982945) triclinic box = (-5.6654873 -7.427687 -11.273761) to (5.6654873 7.427687 11.273761) with tilt (0.0078335846 -0.0040956864 -0.010982945) triclinic box = (-5.6654873 -7.427687 -11.273761) to (5.6654873 7.427687 11.273761) with tilt (0.0078335846 -0.004096707 -0.010982945) triclinic box = (-5.6654873 -7.427687 -11.273761) to (5.6654873 7.427687 11.273761) with tilt (0.0078335846 -0.004096707 -0.010985682) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456793 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021516723 estimated relative force accuracy = 6.4796973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.19110448 -2.8235972 -14328.062 -12502.61 -16591.104 518.73847 -365.49062 -763.83428 -65.113699 -14140.698 -12339.116 -16374.147 511.95507 -360.7112 -753.84582 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187232 ave 187232 max 187232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187232 Ave neighs/atom = 531.90909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 7.4295374921058332518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 7.4295374921058332518 z final -11.276569822805500465 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 7.4295374921058332518 z final -11.276569822805500465 11.276569822805500465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 7.4295374921058332518 z final -11.276569822805500465 11.276569822805500465 xy final 0.0078355361236916078876 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 7.4295374921058332518 z final -11.276569822805500465 11.276569822805500465 xy final 0.0078355361236916078876 xz final -0.0040977275842825440152 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6668987250293616498 5.6668987250293616498 y final -7.4295374921058332518 7.4295374921058332518 z final -11.276569822805500465 11.276569822805500465 xy final 0.0078355361236916078876 xz final -0.0040977275842825440152 yz final -0.01098841840695192161 remap Changing box ... triclinic box = (-5.6668987 -7.427687 -11.273761) to (5.6668987 7.427687 11.273761) with tilt (0.0078335846 -0.004096707 -0.010985682) triclinic box = (-5.6668987 -7.4295375 -11.273761) to (5.6668987 7.4295375 11.273761) with tilt (0.0078335846 -0.004096707 -0.010985682) triclinic box = (-5.6668987 -7.4295375 -11.27657) to (5.6668987 7.4295375 11.27657) with tilt (0.0078335846 -0.004096707 -0.010985682) triclinic box = (-5.6668987 -7.4295375 -11.27657) to (5.6668987 7.4295375 11.27657) with tilt (0.0078355361 -0.004096707 -0.010985682) triclinic box = (-5.6668987 -7.4295375 -11.27657) to (5.6668987 7.4295375 11.27657) with tilt (0.0078355361 -0.0040977276 -0.010985682) triclinic box = (-5.6668987 -7.4295375 -11.27657) to (5.6668987 7.4295375 11.27657) with tilt (0.0078355361 -0.0040977276 -0.010988418) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455572 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021531095 estimated relative force accuracy = 6.4840253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.2045475 -2.8235211 -15384.726 -13426.02 -17580.282 527.74001 -364.63213 -773.68282 -65.111944 -15183.544 -13250.452 -17350.389 520.83889 -359.86393 -763.56558 Loop time of 4.4e-07 on 1 procs for 0 steps with 352 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187088 ave 187088 max 187088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187088 Ave neighs/atom = 531.5 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 7.4313879373093474356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 7.4313879373093474356 z final -11.279378432973073743 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 7.4313879373093474356 z final -11.279378432973073743 11.279378432973073743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 7.4313879373093474356 z final -11.279378432973073743 11.279378432973073743 xy final 0.0078374876893513075599 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 7.4313879373093474356 z final -11.279378432973073743 11.279378432973073743 xy final 0.0078374876893513075599 xz final -0.0040987481889112565778 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.668310156841323888 5.668310156841323888 y final -7.4313879373093474356 7.4313879373093474356 z final -11.279378432973073743 11.279378432973073743 xy final 0.0078374876893513075599 xz final -0.0040987481889112565778 yz final -0.010991155248398238459 remap Changing box ... triclinic box = (-5.6683102 -7.4295375 -11.27657) to (5.6683102 7.4295375 11.27657) with tilt (0.0078355361 -0.0040977276 -0.010988418) triclinic box = (-5.6683102 -7.4313879 -11.27657) to (5.6683102 7.4313879 11.27657) with tilt (0.0078355361 -0.0040977276 -0.010988418) triclinic box = (-5.6683102 -7.4313879 -11.279378) to (5.6683102 7.4313879 11.279378) with tilt (0.0078355361 -0.0040977276 -0.010988418) triclinic box = (-5.6683102 -7.4313879 -11.279378) to (5.6683102 7.4313879 11.279378) with tilt (0.0078374877 -0.0040977276 -0.010988418) triclinic box = (-5.6683102 -7.4313879 -11.279378) to (5.6683102 7.4313879 11.279378) with tilt (0.0078374877 -0.0040987482 -0.010988418) triclinic box = (-5.6683102 -7.4313879 -11.279378) to (5.6683102 7.4313879 11.279378) with tilt (0.0078374877 -0.0040987482 -0.010991155) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454351 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021545475 estimated relative force accuracy = 6.4883559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.21796334 -2.8234384 -16438.659 -14346.987 -18567.216 536.60792 -363.8898 -783.33456 -65.110037 -16223.695 -14159.376 -18324.418 529.59084 -359.13131 -773.0911 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186982 ave 186982 max 186982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186982 Ave neighs/atom = 531.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 7.4332383825128607313 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 7.4332383825128607313 z final -11.282187043140648797 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 7.4332383825128607313 z final -11.282187043140648797 11.282187043140648797 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 7.4332383825128607313 z final -11.282187043140648797 11.282187043140648797 xy final 0.0078394392550110072321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 7.4332383825128607313 z final -11.282187043140648797 11.282187043140648797 xy final 0.0078394392550110072321 xz final -0.0040997687935399700077 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6697215886532870144 5.6697215886532870144 y final -7.4332383825128607313 7.4332383825128607313 z final -11.282187043140648797 11.282187043140648797 xy final 0.0078394392550110072321 xz final -0.0040997687935399700077 yz final -0.010993892089844553572 remap Changing box ... triclinic box = (-5.6697216 -7.4313879 -11.279378) to (5.6697216 7.4313879 11.279378) with tilt (0.0078374877 -0.0040987482 -0.010991155) triclinic box = (-5.6697216 -7.4332384 -11.279378) to (5.6697216 7.4332384 11.279378) with tilt (0.0078374877 -0.0040987482 -0.010991155) triclinic box = (-5.6697216 -7.4332384 -11.282187) to (5.6697216 7.4332384 11.282187) with tilt (0.0078374877 -0.0040987482 -0.010991155) triclinic box = (-5.6697216 -7.4332384 -11.282187) to (5.6697216 7.4332384 11.282187) with tilt (0.0078394393 -0.0040987482 -0.010991155) triclinic box = (-5.6697216 -7.4332384 -11.282187) to (5.6697216 7.4332384 11.282187) with tilt (0.0078394393 -0.0040997688 -0.010991155) triclinic box = (-5.6697216 -7.4332384 -11.282187) to (5.6697216 7.4332384 11.282187) with tilt (0.0078394393 -0.0040997688 -0.010993892) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2945313 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021559865 estimated relative force accuracy = 6.4926892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.23135377 -2.8233516 -17490.66 -15266.271 -19552.438 545.60306 -363.13149 -793.01558 -65.108035 -17261.939 -15066.638 -19296.756 538.46835 -358.38292 -782.64553 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186862 ave 186862 max 186862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186862 Ave neighs/atom = 530.85795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 7.4350888277163731388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 7.4350888277163731388 z final -11.284995653308220298 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 7.4350888277163731388 z final -11.284995653308220298 11.284995653308220298 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 7.4350888277163731388 z final -11.284995653308220298 11.284995653308220298 xy final 0.0078413908206707051696 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 7.4350888277163731388 z final -11.284995653308220298 11.284995653308220298 xy final 0.0078413908206707051696 xz final -0.0041007893981686825702 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6711330204652492526 5.6711330204652492526 y final -7.4350888277163731388 7.4350888277163731388 z final -11.284995653308220298 11.284995653308220298 xy final 0.0078413908206707051696 xz final -0.0041007893981686825702 yz final -0.010996628931290865216 remap Changing box ... triclinic box = (-5.671133 -7.4332384 -11.282187) to (5.671133 7.4332384 11.282187) with tilt (0.0078394393 -0.0040997688 -0.010993892) triclinic box = (-5.671133 -7.4350888 -11.282187) to (5.671133 7.4350888 11.282187) with tilt (0.0078394393 -0.0040997688 -0.010993892) triclinic box = (-5.671133 -7.4350888 -11.284996) to (5.671133 7.4350888 11.284996) with tilt (0.0078394393 -0.0040997688 -0.010993892) triclinic box = (-5.671133 -7.4350888 -11.284996) to (5.671133 7.4350888 11.284996) with tilt (0.0078413908 -0.0040997688 -0.010993892) triclinic box = (-5.671133 -7.4350888 -11.284996) to (5.671133 7.4350888 11.284996) with tilt (0.0078413908 -0.0041007894 -0.010993892) triclinic box = (-5.671133 -7.4350888 -11.284996) to (5.671133 7.4350888 11.284996) with tilt (0.0078413908 -0.0041007894 -0.010996629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2945191 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021574262 estimated relative force accuracy = 6.4970251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.24471423 -2.8232601 -18540.555 -16183.874 -20535.923 554.43388 -362.23365 -802.7694 -65.105925 -18298.105 -15972.242 -20267.38 547.18369 -357.49682 -792.27179 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186780 ave 186780 max 186780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186780 Ave neighs/atom = 530.625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 7.4369392729198873226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 7.4369392729198873226 z final -11.287804263475793576 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 7.4369392729198873226 z final -11.287804263475793576 11.287804263475793576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 7.4369392729198873226 z final -11.287804263475793576 11.287804263475793576 xy final 0.0078433423863304048418 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 7.4369392729198873226 z final -11.287804263475793576 11.287804263475793576 xy final 0.0078433423863304048418 xz final -0.0041018100027973960001 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6725444522772114908 5.6725444522772114908 y final -7.4369392729198873226 7.4369392729198873226 z final -11.287804263475793576 11.287804263475793576 xy final 0.0078433423863304048418 xz final -0.0041018100027973960001 yz final -0.01099936577273718033 remap Changing box ... triclinic box = (-5.6725445 -7.4350888 -11.284996) to (5.6725445 7.4350888 11.284996) with tilt (0.0078413908 -0.0041007894 -0.010996629) triclinic box = (-5.6725445 -7.4369393 -11.284996) to (5.6725445 7.4369393 11.284996) with tilt (0.0078413908 -0.0041007894 -0.010996629) triclinic box = (-5.6725445 -7.4369393 -11.287804) to (5.6725445 7.4369393 11.287804) with tilt (0.0078413908 -0.0041007894 -0.010996629) triclinic box = (-5.6725445 -7.4369393 -11.287804) to (5.6725445 7.4369393 11.287804) with tilt (0.0078433424 -0.0041007894 -0.010996629) triclinic box = (-5.6725445 -7.4369393 -11.287804) to (5.6725445 7.4369393 11.287804) with tilt (0.0078433424 -0.00410181 -0.010996629) triclinic box = (-5.6725445 -7.4369393 -11.287804) to (5.6725445 7.4369393 11.287804) with tilt (0.0078433424 -0.00410181 -0.010999366) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450689 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021588669 estimated relative force accuracy = 6.5013636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.2580453 -2.8231638 -19588.434 -17099.545 -21517.598 563.29666 -361.4473 -812.35168 -65.103705 -19332.281 -16875.938 -21236.218 555.93058 -356.72075 -801.72877 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186648 ave 186648 max 186648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186648 Ave neighs/atom = 530.25 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 7.4387897181233997301 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 7.4387897181233997301 z final -11.290612873643365077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 7.4387897181233997301 z final -11.290612873643365077 11.290612873643365077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 7.4387897181233997301 z final -11.290612873643365077 11.290612873643365077 xy final 0.0078452939519901027793 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 7.4387897181233997301 z final -11.290612873643365077 11.290612873643365077 xy final 0.0078452939519901027793 xz final -0.0041028306074261085626 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.673955884089173729 5.673955884089173729 y final -7.4387897181233997301 7.4387897181233997301 z final -11.290612873643365077 11.290612873643365077 xy final 0.0078452939519901027793 xz final -0.0041028306074261085626 yz final -0.011002102614183493709 remap Changing box ... triclinic box = (-5.6739559 -7.4369393 -11.287804) to (5.6739559 7.4369393 11.287804) with tilt (0.0078433424 -0.00410181 -0.010999366) triclinic box = (-5.6739559 -7.4387897 -11.287804) to (5.6739559 7.4387897 11.287804) with tilt (0.0078433424 -0.00410181 -0.010999366) triclinic box = (-5.6739559 -7.4387897 -11.290613) to (5.6739559 7.4387897 11.290613) with tilt (0.0078433424 -0.00410181 -0.010999366) triclinic box = (-5.6739559 -7.4387897 -11.290613) to (5.6739559 7.4387897 11.290613) with tilt (0.007845294 -0.00410181 -0.010999366) triclinic box = (-5.6739559 -7.4387897 -11.290613) to (5.6739559 7.4387897 11.290613) with tilt (0.007845294 -0.0041028306 -0.010999366) triclinic box = (-5.6739559 -7.4387897 -11.290613) to (5.6739559 7.4387897 11.290613) with tilt (0.007845294 -0.0041028306 -0.011002103) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29449469 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021603084 estimated relative force accuracy = 6.5057047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0.27135219 -2.8230625 -20634.362 -18013.127 -22497.448 572.12903 -360.69585 -821.98842 -65.101369 -20364.532 -17777.574 -22203.255 564.64745 -355.97913 -811.2395 Loop time of 4.5e-07 on 1 procs for 0 steps with 352 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186552 ave 186552 max 186552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186552 Ave neighs/atom = 529.97727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 402.64513772037611261 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 -5.6457272478499245238 $(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 -5.6457272478499245238 5.6457272478499245238 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 -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 $(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 -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 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 -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 $(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 -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 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 -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final 0.0078062626387961223454 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final 0.0078062626387961223454 xz final -0.0040824185148518495059 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6457272478499245238 5.6457272478499245238 y final -7.401780814053134705 7.401780814053134705 z final -11.234440670291906628 11.234440670291906628 xy final 0.0078062626387961223454 xz final -0.0040824185148518495059 yz final -0.010947365785257208784 remap Changing box ... triclinic box = (-5.6457272 -7.4387897 -11.290613) to (5.6457272 7.4387897 11.290613) with tilt (0.007845294 -0.0041028306 -0.011002103) triclinic box = (-5.6457272 -7.4017808 -11.290613) to (5.6457272 7.4017808 11.290613) with tilt (0.007845294 -0.0041028306 -0.011002103) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.007845294 -0.0041028306 -0.011002103) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078062626 -0.0041028306 -0.011002103) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078062626 -0.0040824185 -0.011002103) triclinic box = (-5.6457272 -7.4017808 -11.234441) to (5.6457272 7.4017808 11.234441) with tilt (0.0078062626 -0.0040824185 -0.010947366) # 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) = 0.29473895 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021316433 estimated relative force accuracy = 6.4193805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 666 0 -2.824145 692.80756 630.70636 -2547.4545 391.29694 -376.74636 -624.592 -65.126332 683.7479 622.45878 -2514.1421 386.18005 -371.81975 -616.42438 681 0 -2.8241565 1.4875953 2.6381555 -0.38529032 142.28101 -224.02299 -273.35613 -65.126596 1.4681424 2.603657 -0.38025199 140.42043 -221.0935 -269.78153 Loop time of 0.376166 on 1 procs for 15 steps with 352 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -65.1263316918541 -65.1265957501219 -65.1265957501219 Force two-norm initial, final = 149.65792 12.900879 Force max component initial, final = 137.74883 9.744829 Final line search alpha, max atom move = 2.0042681e-08 1.953125e-07 Iterations, force evaluations = 15 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16862 | 0.16862 | 0.16862 | 0.0 | 44.83 Bond | 0.0092292 | 0.0092292 | 0.0092292 | 0.0 | 2.45 Kspace | 0.073182 | 0.073182 | 0.073182 | 0.0 | 19.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010704 | 0.0010704 | 0.0010704 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5885e-05 | 5.5885e-05 | 5.5885e-05 | 0.0 | 0.01 Other | | 0.124 | | | 32.97 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188802 ave 188802 max 188802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188802 Ave neighs/atom = 536.36932 Ave special neighs/atom = 3.9090909 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) = 0.29475378 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021292305 estimated relative force accuracy = 6.4121144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.050577764 -2.8241565 1.2645942 2.2617579 -1.1175799 142.25198 -224.02575 -273.42966 -65.126596 1.2480575 2.2321815 -1.1029656 140.39179 -221.09623 -269.85409 743 0.0018317077 -2.8241617 358.48444 267.31605 -1071.04 266.65283 -347.18731 -499.52217 -65.126716 353.79663 263.82043 -1057.0343 263.16589 -342.64724 -492.99005 Loop time of 0.380661 on 1 procs for 62 steps with 352 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -65.1265957556124 -65.1267138129145 -65.1267163298105 Force two-norm initial, final = 10.112364 0.22708476 Force max component initial, final = 1.1663509 0.042240183 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2544 | 0.2544 | 0.2544 | 0.0 | 66.83 Bond | 0.013579 | 0.013579 | 0.013579 | 0.0 | 3.57 Kspace | 0.11043 | 0.11043 | 0.11043 | 0.0 | 29.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006219 | | | 0.16 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188862 ave 188862 max 188862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188862 Ave neighs/atom = 536.53977 Ave special neighs/atom = 3.9090909 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 -5.647677250447076247 variable xhi_orig string $(xhi) variable xhi_orig string 5.647677250447076247 variable ylo_orig string $(ylo) variable ylo_orig string -7.404115880862035759 variable yhi_orig string $(yhi) variable yhi_orig string 7.404115880862035759 variable zlo_orig string $(zlo) variable zlo_orig string -11.223663117317782323 variable zhi_orig string $(zhi) variable zhi_orig string 11.223663117317782323 variable xy_orig string $(xy) variable xy_orig string 0.011386633604850388696 variable xz_orig string $(xz) variable xz_orig string -0.0067488121171930459327 variable yz_orig string $(yz) variable yz_orig string -0.017643168816158183443 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 -5.6194388641948407326 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 7.3670953014577253981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 7.3670953014577253981 z final -11.167544801731192905 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 7.3670953014577253981 z final -11.167544801731192905 11.167544801731192905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 7.3670953014577253981 z final -11.167544801731192905 11.167544801731192905 xy final 0.011329700436826135868 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 7.3670953014577253981 z final -11.167544801731192905 11.167544801731192905 xy final 0.011329700436826135868 xz final -0.0067150680566070803865 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6194388641948407326 5.6194388641948407326 y final -7.3670953014577253981 7.3670953014577253981 z final -11.167544801731192905 11.167544801731192905 xy final 0.011329700436826135868 xz final -0.0067150680566070803865 yz final -0.017554952972077392942 remap Changing box ... triclinic box = (-5.6194389 -7.4041159 -11.223663) to (5.6194389 7.4041159 11.223663) with tilt (0.011386634 -0.0067488121 -0.017643169) triclinic box = (-5.6194389 -7.3670953 -11.223663) to (5.6194389 7.3670953 11.223663) with tilt (0.011386634 -0.0067488121 -0.017643169) triclinic box = (-5.6194389 -7.3670953 -11.167545) to (5.6194389 7.3670953 11.167545) with tilt (0.011386634 -0.0067488121 -0.017643169) triclinic box = (-5.6194389 -7.3670953 -11.167545) to (5.6194389 7.3670953 11.167545) with tilt (0.0113297 -0.0067488121 -0.017643169) triclinic box = (-5.6194389 -7.3670953 -11.167545) to (5.6194389 7.3670953 11.167545) with tilt (0.0113297 -0.0067150681 -0.017643169) triclinic box = (-5.6194389 -7.3670953 -11.167545) to (5.6194389 7.3670953 11.167545) with tilt (0.0113297 -0.0067150681 -0.017554953) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29499826 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021009576 estimated relative force accuracy = 6.3269714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.2825602 -2.8231838 22587.373 19716.989 19698.458 72.176087 -364.05006 -293.58387 -65.104165 22292.004 19459.155 19440.866 71.23226 -359.28947 -289.74476 Loop time of 4.4e-07 on 1 procs for 0 steps with 352 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191636 ave 191636 max 191636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191636 Ave neighs/atom = 544.42045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20397.341838151216507 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 -5.6208507835074525971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 7.368946330427941227 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 7.368946330427941227 z final -11.170350717510522998 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 7.368946330427941227 z final -11.170350717510522998 11.170350717510522998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 7.368946330427941227 z final -11.170350717510522998 11.170350717510522998 xy final 0.011332547095227348682 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 7.368946330427941227 z final -11.170350717510522998 11.170350717510522998 xy final 0.011332547095227348682 xz final -0.0067167552596363788373 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6208507835074525971 5.6208507835074525971 y final -7.368946330427941227 7.368946330427941227 z final -11.170350717510522998 11.170350717510522998 xy final 0.011332547095227348682 xz final -0.0067167552596363788373 yz final -0.017559363764281431253 remap Changing box ... triclinic box = (-5.6208508 -7.3670953 -11.167545) to (5.6208508 7.3670953 11.167545) with tilt (0.0113297 -0.0067150681 -0.017554953) triclinic box = (-5.6208508 -7.3689463 -11.167545) to (5.6208508 7.3689463 11.167545) with tilt (0.0113297 -0.0067150681 -0.017554953) triclinic box = (-5.6208508 -7.3689463 -11.170351) to (5.6208508 7.3689463 11.170351) with tilt (0.0113297 -0.0067150681 -0.017554953) triclinic box = (-5.6208508 -7.3689463 -11.170351) to (5.6208508 7.3689463 11.170351) with tilt (0.011332547 -0.0067150681 -0.017554953) triclinic box = (-5.6208508 -7.3689463 -11.170351) to (5.6208508 7.3689463 11.170351) with tilt (0.011332547 -0.0067167553 -0.017554953) triclinic box = (-5.6208508 -7.3689463 -11.170351) to (5.6208508 7.3689463 11.170351) with tilt (0.011332547 -0.0067167553 -0.017559364) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29498603 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002102363 estimated relative force accuracy = 6.3312037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.26816045 -2.823282 21453.646 18724.339 18640.46 81.980059 -363.0995 -304.17828 -65.106431 21173.102 18479.486 18396.703 80.908028 -358.35134 -300.20062 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191468 ave 191468 max 191468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191468 Ave neighs/atom = 543.94318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19349.763746992495726 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 -5.6222627028200644617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 7.3707973593981570559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 7.3707973593981570559 z final -11.17315663328985309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 7.3707973593981570559 z final -11.17315663328985309 11.17315663328985309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 7.3707973593981570559 z final -11.17315663328985309 11.17315663328985309 xy final 0.011335393753628563232 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 7.3707973593981570559 z final -11.17315663328985309 11.17315663328985309 xy final 0.011335393753628563232 xz final -0.006718442462665677288 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6222627028200644617 5.6222627028200644617 y final -7.3707973593981570559 7.3707973593981570559 z final -11.17315663328985309 11.17315663328985309 xy final 0.011335393753628563232 xz final -0.006718442462665677288 yz final -0.017563774556485473033 remap Changing box ... triclinic box = (-5.6222627 -7.3689463 -11.170351) to (5.6222627 7.3689463 11.170351) with tilt (0.011332547 -0.0067167553 -0.017559364) triclinic box = (-5.6222627 -7.3707974 -11.170351) to (5.6222627 7.3707974 11.170351) with tilt (0.011332547 -0.0067167553 -0.017559364) triclinic box = (-5.6222627 -7.3707974 -11.173157) to (5.6222627 7.3707974 11.173157) with tilt (0.011332547 -0.0067167553 -0.017559364) triclinic box = (-5.6222627 -7.3707974 -11.173157) to (5.6222627 7.3707974 11.173157) with tilt (0.011335394 -0.0067167553 -0.017559364) triclinic box = (-5.6222627 -7.3707974 -11.173157) to (5.6222627 7.3707974 11.173157) with tilt (0.011335394 -0.0067184425 -0.017559364) triclinic box = (-5.6222627 -7.3707974 -11.173157) to (5.6222627 7.3707974 11.173157) with tilt (0.011335394 -0.0067184425 -0.017563775) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2949738 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021037692 estimated relative force accuracy = 6.3354386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.25379038 -2.8233747 20322.17 17734.058 17584.705 91.876145 -362.11055 -314.68348 -65.108568 20056.422 17502.154 17354.755 90.674705 -357.37533 -310.56844 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191338 ave 191338 max 191338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191338 Ave neighs/atom = 543.57386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18304.443658664542454 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 -5.6236746221326763262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 7.3726483883683719966 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 7.3726483883683719966 z final -11.175962549069181406 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 7.3726483883683719966 z final -11.175962549069181406 11.175962549069181406 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 7.3726483883683719966 z final -11.175962549069181406 11.175962549069181406 xy final 0.011338240412029774312 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 7.3726483883683719966 z final -11.175962549069181406 11.175962549069181406 xy final 0.011338240412029774312 xz final -0.0067201296656949757388 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6236746221326763262 5.6236746221326763262 y final -7.3726483883683719966 7.3726483883683719966 z final -11.175962549069181406 11.175962549069181406 xy final 0.011338240412029774312 xz final -0.0067201296656949757388 yz final -0.017568185348689511344 remap Changing box ... triclinic box = (-5.6236746 -7.3707974 -11.173157) to (5.6236746 7.3707974 11.173157) with tilt (0.011335394 -0.0067184425 -0.017563775) triclinic box = (-5.6236746 -7.3726484 -11.173157) to (5.6236746 7.3726484 11.173157) with tilt (0.011335394 -0.0067184425 -0.017563775) triclinic box = (-5.6236746 -7.3726484 -11.175963) to (5.6236746 7.3726484 11.175963) with tilt (0.011335394 -0.0067184425 -0.017563775) triclinic box = (-5.6236746 -7.3726484 -11.175963) to (5.6236746 7.3726484 11.175963) with tilt (0.01133824 -0.0067184425 -0.017563775) triclinic box = (-5.6236746 -7.3726484 -11.175963) to (5.6236746 7.3726484 11.175963) with tilt (0.01133824 -0.0067201297 -0.017563775) triclinic box = (-5.6236746 -7.3726484 -11.175963) to (5.6236746 7.3726484 11.175963) with tilt (0.01133824 -0.0067201297 -0.017568185) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29496157 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021051764 estimated relative force accuracy = 6.3396761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.23944837 -2.8234626 19193.078 16745.797 16530.94 101.72525 -361.34894 -325.16283 -65.110596 18942.095 16526.816 16314.769 100.39502 -356.62367 -320.91077 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191164 ave 191164 max 191164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191164 Ave neighs/atom = 543.07955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17261.226736619031726 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 -5.6250865414452881907 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 7.3744994173385878256 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 7.3744994173385878256 z final -11.178768464848511499 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 7.3744994173385878256 z final -11.178768464848511499 11.178768464848511499 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 7.3744994173385878256 z final -11.178768464848511499 11.178768464848511499 xy final 0.011341087070430987127 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 7.3744994173385878256 z final -11.178768464848511499 11.178768464848511499 xy final 0.011341087070430987127 xz final -0.0067218168687242733222 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6250865414452881907 5.6250865414452881907 y final -7.3744994173385878256 7.3744994173385878256 z final -11.178768464848511499 11.178768464848511499 xy final 0.011341087070430987127 xz final -0.0067218168687242733222 yz final -0.017572596140893549654 remap Changing box ... triclinic box = (-5.6250865 -7.3726484 -11.175963) to (5.6250865 7.3726484 11.175963) with tilt (0.01133824 -0.0067201297 -0.017568185) triclinic box = (-5.6250865 -7.3744994 -11.175963) to (5.6250865 7.3744994 11.175963) with tilt (0.01133824 -0.0067201297 -0.017568185) triclinic box = (-5.6250865 -7.3744994 -11.178768) to (5.6250865 7.3744994 11.178768) with tilt (0.01133824 -0.0067201297 -0.017568185) triclinic box = (-5.6250865 -7.3744994 -11.178768) to (5.6250865 7.3744994 11.178768) with tilt (0.011341087 -0.0067201297 -0.017568185) triclinic box = (-5.6250865 -7.3744994 -11.178768) to (5.6250865 7.3744994 11.178768) with tilt (0.011341087 -0.0067218169 -0.017568185) triclinic box = (-5.6250865 -7.3744994 -11.178768) to (5.6250865 7.3744994 11.178768) with tilt (0.011341087 -0.0067218169 -0.017572596) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29494934 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021065844 estimated relative force accuracy = 6.3439163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.22513693 -2.8235459 18066.154 15759.491 15479.08 111.59823 -360.56365 -335.56239 -65.112515 17829.907 15553.408 15276.664 110.13889 -355.84866 -331.17433 Loop time of 4.4e-07 on 1 procs for 0 steps with 352 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191030 ave 191030 max 191030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191030 Ave neighs/atom = 542.69886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16219.993188466198262 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 -5.6264984607578991671 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 7.3763504463088027663 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 7.3763504463088027663 z final -11.181574380627839815 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 7.3763504463088027663 z final -11.181574380627839815 11.181574380627839815 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 7.3763504463088027663 z final -11.181574380627839815 11.181574380627839815 xy final 0.011343933728832199942 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 7.3763504463088027663 z final -11.181574380627839815 11.181574380627839815 xy final 0.011343933728832199942 xz final -0.006723504071753571773 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6264984607578991671 5.6264984607578991671 y final -7.3763504463088027663 7.3763504463088027663 z final -11.181574380627839815 11.181574380627839815 xy final 0.011343933728832199942 xz final -0.006723504071753571773 yz final -0.017577006933097591435 remap Changing box ... triclinic box = (-5.6264985 -7.3744994 -11.178768) to (5.6264985 7.3744994 11.178768) with tilt (0.011341087 -0.0067218169 -0.017572596) triclinic box = (-5.6264985 -7.3763504 -11.178768) to (5.6264985 7.3763504 11.178768) with tilt (0.011341087 -0.0067218169 -0.017572596) triclinic box = (-5.6264985 -7.3763504 -11.181574) to (5.6264985 7.3763504 11.181574) with tilt (0.011341087 -0.0067218169 -0.017572596) triclinic box = (-5.6264985 -7.3763504 -11.181574) to (5.6264985 7.3763504 11.181574) with tilt (0.011343934 -0.0067218169 -0.017572596) triclinic box = (-5.6264985 -7.3763504 -11.181574) to (5.6264985 7.3763504 11.181574) with tilt (0.011343934 -0.0067235041 -0.017572596) triclinic box = (-5.6264985 -7.3763504 -11.181574) to (5.6264985 7.3763504 11.181574) with tilt (0.011343934 -0.0067235041 -0.017577007) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29493711 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021079932 estimated relative force accuracy = 6.348159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.21085258 -2.8236234 16941.844 14775.38 14429.374 121.5013 -359.68571 -345.98179 -65.114303 16720.3 14582.166 14240.685 119.91246 -354.98219 -341.45748 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190872 ave 190872 max 190872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190872 Ave neighs/atom = 542.25 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15181.050215768018461 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 -5.6279103800705119198 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 7.3782014752790185952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 7.3782014752790185952 z final -11.184380296407169908 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 7.3782014752790185952 z final -11.184380296407169908 11.184380296407169908 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 7.3782014752790185952 z final -11.184380296407169908 11.184380296407169908 xy final 0.011346780387233412757 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 7.3782014752790185952 z final -11.184380296407169908 11.184380296407169908 xy final 0.011346780387233412757 xz final -0.0067251912747828702238 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6279103800705119198 5.6279103800705119198 y final -7.3782014752790185952 7.3782014752790185952 z final -11.184380296407169908 11.184380296407169908 xy final 0.011346780387233412757 xz final -0.0067251912747828702238 yz final -0.017581417725301629745 remap Changing box ... triclinic box = (-5.6279104 -7.3763504 -11.181574) to (5.6279104 7.3763504 11.181574) with tilt (0.011343934 -0.0067235041 -0.017577007) triclinic box = (-5.6279104 -7.3782015 -11.181574) to (5.6279104 7.3782015 11.181574) with tilt (0.011343934 -0.0067235041 -0.017577007) triclinic box = (-5.6279104 -7.3782015 -11.18438) to (5.6279104 7.3782015 11.18438) with tilt (0.011343934 -0.0067235041 -0.017577007) triclinic box = (-5.6279104 -7.3782015 -11.18438) to (5.6279104 7.3782015 11.18438) with tilt (0.01134678 -0.0067235041 -0.017577007) triclinic box = (-5.6279104 -7.3782015 -11.18438) to (5.6279104 7.3782015 11.18438) with tilt (0.01134678 -0.0067251913 -0.017577007) triclinic box = (-5.6279104 -7.3782015 -11.18438) to (5.6279104 7.3782015 11.18438) with tilt (0.01134678 -0.0067251913 -0.017581418) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29492488 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002109403 estimated relative force accuracy = 6.3524044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.19659693 -2.8236954 15820.043 13793.639 13381.786 131.23288 -358.83803 -356.41328 -65.115963 15613.168 13613.263 13206.796 129.51679 -354.14561 -351.75256 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190734 ave 190734 max 190734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190734 Ave neighs/atom = 541.85795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14144.409054213838317 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 -5.6293222993831237844 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 7.3800525042492344241 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 7.3800525042492344241 z final -11.187186212186500001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 7.3800525042492344241 z final -11.187186212186500001 11.187186212186500001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 7.3800525042492344241 z final -11.187186212186500001 11.187186212186500001 xy final 0.011349627045634625572 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 7.3800525042492344241 z final -11.187186212186500001 11.187186212186500001 xy final 0.011349627045634625572 xz final -0.0067268784778121686746 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6293222993831237844 5.6293222993831237844 y final -7.3800525042492344241 7.3800525042492344241 z final -11.187186212186500001 11.187186212186500001 xy final 0.011349627045634625572 xz final -0.0067268784778121686746 yz final -0.017585828517505668056 remap Changing box ... triclinic box = (-5.6293223 -7.3782015 -11.18438) to (5.6293223 7.3782015 11.18438) with tilt (0.01134678 -0.0067251913 -0.017581418) triclinic box = (-5.6293223 -7.3800525 -11.18438) to (5.6293223 7.3800525 11.18438) with tilt (0.01134678 -0.0067251913 -0.017581418) triclinic box = (-5.6293223 -7.3800525 -11.187186) to (5.6293223 7.3800525 11.187186) with tilt (0.01134678 -0.0067251913 -0.017581418) triclinic box = (-5.6293223 -7.3800525 -11.187186) to (5.6293223 7.3800525 11.187186) with tilt (0.011349627 -0.0067251913 -0.017581418) triclinic box = (-5.6293223 -7.3800525 -11.187186) to (5.6293223 7.3800525 11.187186) with tilt (0.011349627 -0.0067268785 -0.017581418) triclinic box = (-5.6293223 -7.3800525 -11.187186) to (5.6293223 7.3800525 11.187186) with tilt (0.011349627 -0.0067268785 -0.017585829) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29491266 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021108136 estimated relative force accuracy = 6.3566524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.18237043 -2.8237628 14700.35 12813.717 12336.116 141.07341 -358.08591 -366.8124 -65.117517 14508.117 12646.155 12174.8 139.22863 -353.40332 -362.01569 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190632 ave 190632 max 190632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190632 Ave neighs/atom = 541.56818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13109.691112553624407 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 -5.6307342186957347607 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 7.3819035332194493648 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 7.3819035332194493648 z final -11.189992127965828317 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 7.3819035332194493648 z final -11.189992127965828317 11.189992127965828317 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 7.3819035332194493648 z final -11.189992127965828317 11.189992127965828317 xy final 0.011352473704035836652 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 7.3819035332194493648 z final -11.189992127965828317 11.189992127965828317 xy final 0.011352473704035836652 xz final -0.0067285656808414671254 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6307342186957347607 5.6307342186957347607 y final -7.3819035332194493648 7.3819035332194493648 z final -11.189992127965828317 11.189992127965828317 xy final 0.011352473704035836652 xz final -0.0067285656808414671254 yz final -0.017590239309709709836 remap Changing box ... triclinic box = (-5.6307342 -7.3800525 -11.187186) to (5.6307342 7.3800525 11.187186) with tilt (0.011349627 -0.0067268785 -0.017585829) triclinic box = (-5.6307342 -7.3819035 -11.187186) to (5.6307342 7.3819035 11.187186) with tilt (0.011349627 -0.0067268785 -0.017585829) triclinic box = (-5.6307342 -7.3819035 -11.189992) to (5.6307342 7.3819035 11.189992) with tilt (0.011349627 -0.0067268785 -0.017585829) triclinic box = (-5.6307342 -7.3819035 -11.189992) to (5.6307342 7.3819035 11.189992) with tilt (0.011352474 -0.0067268785 -0.017585829) triclinic box = (-5.6307342 -7.3819035 -11.189992) to (5.6307342 7.3819035 11.189992) with tilt (0.011352474 -0.0067285657 -0.017585829) triclinic box = (-5.6307342 -7.3819035 -11.189992) to (5.6307342 7.3819035 11.189992) with tilt (0.011352474 -0.0067285657 -0.017590239) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29490043 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002112225 estimated relative force accuracy = 6.360903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.16817197 -2.8238235 13583.63 11836.192 11292.894 150.8463 -357.23041 -377.0917 -65.118918 13406 11681.413 11145.22 148.87373 -352.559 -372.16057 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190472 ave 190472 max 190472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190472 Ave neighs/atom = 541.11364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12077.544415500558898 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 -5.6321461380083466253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 7.3837545621896651937 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 7.3837545621896651937 z final -11.192798043745158409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 7.3837545621896651937 z final -11.192798043745158409 11.192798043745158409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 7.3837545621896651937 z final -11.192798043745158409 11.192798043745158409 xy final 0.011355320362437049467 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 7.3837545621896651937 z final -11.192798043745158409 11.192798043745158409 xy final 0.011355320362437049467 xz final -0.0067302528838707647088 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6321461380083466253 5.6321461380083466253 y final -7.3837545621896651937 7.3837545621896651937 z final -11.192798043745158409 11.192798043745158409 xy final 0.011355320362437049467 xz final -0.0067302528838707647088 yz final -0.017594650101913748147 remap Changing box ... triclinic box = (-5.6321461 -7.3819035 -11.189992) to (5.6321461 7.3819035 11.189992) with tilt (0.011352474 -0.0067285657 -0.017590239) triclinic box = (-5.6321461 -7.3837546 -11.189992) to (5.6321461 7.3837546 11.189992) with tilt (0.011352474 -0.0067285657 -0.017590239) triclinic box = (-5.6321461 -7.3837546 -11.192798) to (5.6321461 7.3837546 11.192798) with tilt (0.011352474 -0.0067285657 -0.017590239) triclinic box = (-5.6321461 -7.3837546 -11.192798) to (5.6321461 7.3837546 11.192798) with tilt (0.01135532 -0.0067285657 -0.017590239) triclinic box = (-5.6321461 -7.3837546 -11.192798) to (5.6321461 7.3837546 11.192798) with tilt (0.01135532 -0.0067302529 -0.017590239) triclinic box = (-5.6321461 -7.3837546 -11.192798) to (5.6321461 7.3837546 11.192798) with tilt (0.01135532 -0.0067302529 -0.01759465) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29488821 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021136374 estimated relative force accuracy = 6.3651562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.15400217 -2.8238798 12468.913 10860.704 10251.715 160.71485 -356.50082 -387.45475 -65.120215 12305.861 10718.681 10117.656 158.61323 -351.83895 -382.38811 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190340 ave 190340 max 190340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190340 Ave neighs/atom = 540.73864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11047.399303220818183 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 -5.6335580573209584898 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 7.3856055911598810226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 7.3856055911598810226 z final -11.195603959524488502 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 7.3856055911598810226 z final -11.195603959524488502 11.195603959524488502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 7.3856055911598810226 z final -11.195603959524488502 11.195603959524488502 xy final 0.011358167020838264016 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 7.3856055911598810226 z final -11.195603959524488502 11.195603959524488502 xy final 0.011358167020838264016 xz final -0.006731940086900064027 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6335580573209584898 5.6335580573209584898 y final -7.3856055911598810226 7.3856055911598810226 z final -11.195603959524488502 11.195603959524488502 xy final 0.011358167020838264016 xz final -0.006731940086900064027 yz final -0.017599060894117789927 remap Changing box ... triclinic box = (-5.6335581 -7.3837546 -11.192798) to (5.6335581 7.3837546 11.192798) with tilt (0.01135532 -0.0067302529 -0.01759465) triclinic box = (-5.6335581 -7.3856056 -11.192798) to (5.6335581 7.3856056 11.192798) with tilt (0.01135532 -0.0067302529 -0.01759465) triclinic box = (-5.6335581 -7.3856056 -11.195604) to (5.6335581 7.3856056 11.195604) with tilt (0.01135532 -0.0067302529 -0.01759465) triclinic box = (-5.6335581 -7.3856056 -11.195604) to (5.6335581 7.3856056 11.195604) with tilt (0.011358167 -0.0067302529 -0.01759465) triclinic box = (-5.6335581 -7.3856056 -11.195604) to (5.6335581 7.3856056 11.195604) with tilt (0.011358167 -0.0067319401 -0.01759465) triclinic box = (-5.6335581 -7.3856056 -11.195604) to (5.6335581 7.3856056 11.195604) with tilt (0.011358167 -0.0067319401 -0.017599061) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29487598 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021150506 estimated relative force accuracy = 6.3694121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.13986089 -2.8239308 11356.681 9887.182 9212.43 170.55824 -355.66657 -397.67927 -65.121392 11208.173 9757.8899 9091.9615 168.32789 -351.01562 -392.47893 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190188 ave 190188 max 190188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190188 Ave neighs/atom = 540.30682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10019.34133755111543 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 -5.6349699766335703544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 7.3874566201300959634 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 7.3874566201300959634 z final -11.198409875303816818 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 7.3874566201300959634 z final -11.198409875303816818 11.198409875303816818 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 7.3874566201300959634 z final -11.198409875303816818 11.198409875303816818 xy final 0.011361013679239475097 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 7.3874566201300959634 z final -11.198409875303816818 11.198409875303816818 xy final 0.011361013679239475097 xz final -0.0067336272899293616104 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6349699766335703544 5.6349699766335703544 y final -7.3874566201300959634 7.3874566201300959634 z final -11.198409875303816818 11.198409875303816818 xy final 0.011361013679239475097 xz final -0.0067336272899293616104 yz final -0.017603471686321828238 remap Changing box ... triclinic box = (-5.63497 -7.3856056 -11.195604) to (5.63497 7.3856056 11.195604) with tilt (0.011358167 -0.0067319401 -0.017599061) triclinic box = (-5.63497 -7.3874566 -11.195604) to (5.63497 7.3874566 11.195604) with tilt (0.011358167 -0.0067319401 -0.017599061) triclinic box = (-5.63497 -7.3874566 -11.19841) to (5.63497 7.3874566 11.19841) with tilt (0.011358167 -0.0067319401 -0.017599061) triclinic box = (-5.63497 -7.3874566 -11.19841) to (5.63497 7.3874566 11.19841) with tilt (0.011361014 -0.0067319401 -0.017599061) triclinic box = (-5.63497 -7.3874566 -11.19841) to (5.63497 7.3874566 11.19841) with tilt (0.011361014 -0.0067336273 -0.017599061) triclinic box = (-5.63497 -7.3874566 -11.19841) to (5.63497 7.3874566 11.19841) with tilt (0.011361014 -0.0067336273 -0.017603472) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29486376 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021164647 estimated relative force accuracy = 6.3736705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.12574827 -2.8239768 10246.744 8915.9682 8175.0342 180.21734 -354.75296 -407.98618 -65.122453 10112.75 8799.3764 8068.1315 177.86069 -350.11395 -402.65105 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190030 ave 190030 max 190030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190030 Ave neighs/atom = 539.85795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8993.4194334018829977 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 -5.6363818959461822189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 7.3893076491003117923 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 7.3893076491003117923 z final -11.201215791083146911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 7.3893076491003117923 z final -11.201215791083146911 11.201215791083146911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 7.3893076491003117923 z final -11.201215791083146911 11.201215791083146911 xy final 0.011363860337640687911 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 7.3893076491003117923 z final -11.201215791083146911 11.201215791083146911 xy final 0.011363860337640687911 xz final -0.0067353144929586600612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6363818959461822189 5.6363818959461822189 y final -7.3893076491003117923 7.3893076491003117923 z final -11.201215791083146911 11.201215791083146911 xy final 0.011363860337640687911 xz final -0.0067353144929586600612 yz final -0.017607882478525866549 remap Changing box ... triclinic box = (-5.6363819 -7.3874566 -11.19841) to (5.6363819 7.3874566 11.19841) with tilt (0.011361014 -0.0067336273 -0.017603472) triclinic box = (-5.6363819 -7.3893076 -11.19841) to (5.6363819 7.3893076 11.19841) with tilt (0.011361014 -0.0067336273 -0.017603472) triclinic box = (-5.6363819 -7.3893076 -11.201216) to (5.6363819 7.3893076 11.201216) with tilt (0.011361014 -0.0067336273 -0.017603472) triclinic box = (-5.6363819 -7.3893076 -11.201216) to (5.6363819 7.3893076 11.201216) with tilt (0.01136386 -0.0067336273 -0.017603472) triclinic box = (-5.6363819 -7.3893076 -11.201216) to (5.6363819 7.3893076 11.201216) with tilt (0.01136386 -0.0067353145 -0.017603472) triclinic box = (-5.6363819 -7.3893076 -11.201216) to (5.6363819 7.3893076 11.201216) with tilt (0.01136386 -0.0067353145 -0.017607882) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29485153 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021178796 estimated relative force accuracy = 6.3779316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.11166393 -2.8240173 9138.9369 7946.7118 7140.1132 189.98302 -353.82829 -418.2201 -65.123385 9019.4294 7842.7948 7046.7438 187.49866 -349.20138 -412.75115 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189884 ave 189884 max 189884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189884 Ave neighs/atom = 539.44318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7969.6560206548365386 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 -5.6377938152587940834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 7.391158678070526733 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 7.391158678070526733 z final -11.204021706862475227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 7.391158678070526733 z final -11.204021706862475227 11.204021706862475227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 7.391158678070526733 z final -11.204021706862475227 11.204021706862475227 xy final 0.011366706996041900726 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 7.391158678070526733 z final -11.204021706862475227 11.204021706862475227 xy final 0.011366706996041900726 xz final -0.0067370016959879576446 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6377938152587940834 5.6377938152587940834 y final -7.391158678070526733 7.391158678070526733 z final -11.204021706862475227 11.204021706862475227 xy final 0.011366706996041900726 xz final -0.0067370016959879576446 yz final -0.017612293270729904859 remap Changing box ... triclinic box = (-5.6377938 -7.3893076 -11.201216) to (5.6377938 7.3893076 11.201216) with tilt (0.01136386 -0.0067353145 -0.017607882) triclinic box = (-5.6377938 -7.3911587 -11.201216) to (5.6377938 7.3911587 11.201216) with tilt (0.01136386 -0.0067353145 -0.017607882) triclinic box = (-5.6377938 -7.3911587 -11.204022) to (5.6377938 7.3911587 11.204022) with tilt (0.01136386 -0.0067353145 -0.017607882) triclinic box = (-5.6377938 -7.3911587 -11.204022) to (5.6377938 7.3911587 11.204022) with tilt (0.011366707 -0.0067353145 -0.017607882) triclinic box = (-5.6377938 -7.3911587 -11.204022) to (5.6377938 7.3911587 11.204022) with tilt (0.011366707 -0.0067370017 -0.017607882) triclinic box = (-5.6377938 -7.3911587 -11.204022) to (5.6377938 7.3911587 11.204022) with tilt (0.011366707 -0.0067370017 -0.017612293) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29483931 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021192954 estimated relative force accuracy = 6.3821953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.097606719 -2.8240531 8033.3403 6979.6418 6106.9171 199.63718 -353.08185 -428.19611 -65.124211 7928.2905 6888.3708 6027.0586 197.02657 -348.4647 -422.5967 Loop time of 4.4e-07 on 1 procs for 0 steps with 352 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189744 ave 189744 max 189744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189744 Ave neighs/atom = 539.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6947.9066265784986172 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 -5.639205734571405948 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 7.3930097070407434501 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 7.3930097070407434501 z final -11.206827622641807096 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 7.3930097070407434501 z final -11.206827622641807096 11.206827622641807096 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 7.3930097070407434501 z final -11.206827622641807096 11.206827622641807096 xy final 0.011369553654443113541 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 7.3930097070407434501 z final -11.206827622641807096 11.206827622641807096 xy final 0.011369553654443113541 xz final -0.0067386888990172569627 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.639205734571405948 5.639205734571405948 y final -7.3930097070407434501 7.3930097070407434501 z final -11.206827622641807096 11.206827622641807096 xy final 0.011369553654443113541 xz final -0.0067386888990172569627 yz final -0.01761670406293394664 remap Changing box ... triclinic box = (-5.6392057 -7.3911587 -11.204022) to (5.6392057 7.3911587 11.204022) with tilt (0.011366707 -0.0067370017 -0.017612293) triclinic box = (-5.6392057 -7.3930097 -11.204022) to (5.6392057 7.3930097 11.204022) with tilt (0.011366707 -0.0067370017 -0.017612293) triclinic box = (-5.6392057 -7.3930097 -11.206828) to (5.6392057 7.3930097 11.206828) with tilt (0.011366707 -0.0067370017 -0.017612293) triclinic box = (-5.6392057 -7.3930097 -11.206828) to (5.6392057 7.3930097 11.206828) with tilt (0.011369554 -0.0067370017 -0.017612293) triclinic box = (-5.6392057 -7.3930097 -11.206828) to (5.6392057 7.3930097 11.206828) with tilt (0.011369554 -0.0067386889 -0.017612293) triclinic box = (-5.6392057 -7.3930097 -11.206828) to (5.6392057 7.3930097 11.206828) with tilt (0.011369554 -0.0067386889 -0.017616704) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29482709 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021207121 estimated relative force accuracy = 6.3864616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.083579007 -2.8240835 6930.2589 6014.7155 5075.6483 209.07824 -352.19 -438.50383 -65.124914 6839.6337 5936.0627 5009.2754 206.34418 -347.5845 -432.76964 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189602 ave 189602 max 189602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189602 Ave neighs/atom = 538.64205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5928.3239309615355523 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 -5.6406176538840178125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 7.3948607360109583908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 7.3948607360109583908 z final -11.209633538421135412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 7.3948607360109583908 z final -11.209633538421135412 11.209633538421135412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 7.3948607360109583908 z final -11.209633538421135412 11.209633538421135412 xy final 0.011372400312844326356 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 7.3948607360109583908 z final -11.209633538421135412 11.209633538421135412 xy final 0.011372400312844326356 xz final -0.0067403761020465545462 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6406176538840178125 5.6406176538840178125 y final -7.3948607360109583908 7.3948607360109583908 z final -11.209633538421135412 11.209633538421135412 xy final 0.011372400312844326356 xz final -0.0067403761020465545462 yz final -0.01762111485513798495 remap Changing box ... triclinic box = (-5.6406177 -7.3930097 -11.206828) to (5.6406177 7.3930097 11.206828) with tilt (0.011369554 -0.0067386889 -0.017616704) triclinic box = (-5.6406177 -7.3948607 -11.206828) to (5.6406177 7.3948607 11.206828) with tilt (0.011369554 -0.0067386889 -0.017616704) triclinic box = (-5.6406177 -7.3948607 -11.209634) to (5.6406177 7.3948607 11.209634) with tilt (0.011369554 -0.0067386889 -0.017616704) triclinic box = (-5.6406177 -7.3948607 -11.209634) to (5.6406177 7.3948607 11.209634) with tilt (0.0113724 -0.0067386889 -0.017616704) triclinic box = (-5.6406177 -7.3948607 -11.209634) to (5.6406177 7.3948607 11.209634) with tilt (0.0113724 -0.0067403761 -0.017616704) triclinic box = (-5.6406177 -7.3948607 -11.209634) to (5.6406177 7.3948607 11.209634) with tilt (0.0113724 -0.0067403761 -0.017621115) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29481487 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021221297 estimated relative force accuracy = 6.3907305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.069580102 -2.8241093 5829.0855 5051.8637 4046.2446 218.68693 -351.36209 -448.82625 -65.125507 5752.8601 4985.8018 3993.3329 215.82722 -346.76742 -442.95707 Loop time of 4.21e-07 on 1 procs for 0 steps with 352 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189482 ave 189482 max 189482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189482 Ave neighs/atom = 538.30114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4910.6649407413151494 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 -5.6420295731966287889 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 7.3967117649811733315 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 7.3967117649811733315 z final -11.212439454200463729 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 7.3967117649811733315 z final -11.212439454200463729 11.212439454200463729 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 7.3967117649811733315 z final -11.212439454200463729 11.212439454200463729 xy final 0.011375246971245537436 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 7.3967117649811733315 z final -11.212439454200463729 11.212439454200463729 xy final 0.011375246971245537436 xz final -0.0067420633050758529969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6420295731966287889 5.6420295731966287889 y final -7.3967117649811733315 7.3967117649811733315 z final -11.212439454200463729 11.212439454200463729 xy final 0.011375246971245537436 xz final -0.0067420633050758529969 yz final -0.01762552564734202673 remap Changing box ... triclinic box = (-5.6420296 -7.3948607 -11.209634) to (5.6420296 7.3948607 11.209634) with tilt (0.0113724 -0.0067403761 -0.017621115) triclinic box = (-5.6420296 -7.3967118 -11.209634) to (5.6420296 7.3967118 11.209634) with tilt (0.0113724 -0.0067403761 -0.017621115) triclinic box = (-5.6420296 -7.3967118 -11.212439) to (5.6420296 7.3967118 11.212439) with tilt (0.0113724 -0.0067403761 -0.017621115) triclinic box = (-5.6420296 -7.3967118 -11.212439) to (5.6420296 7.3967118 11.212439) with tilt (0.011375247 -0.0067403761 -0.017621115) triclinic box = (-5.6420296 -7.3967118 -11.212439) to (5.6420296 7.3967118 11.212439) with tilt (0.011375247 -0.0067420633 -0.017621115) triclinic box = (-5.6420296 -7.3967118 -11.212439) to (5.6420296 7.3967118 11.212439) with tilt (0.011375247 -0.0067420633 -0.017625526) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29480265 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021235481 estimated relative force accuracy = 6.3950021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.055608309 -2.8241301 4730.3746 4090.8407 3018.8716 228.38156 -350.4922 -458.99556 -65.125987 4668.5167 4037.3459 2979.3946 225.39507 -345.9089 -452.9934 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189356 ave 189356 max 189356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189356 Ave neighs/atom = 537.94318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3895.0857391782396917 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 -5.6434414925092406534 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 7.3985627939513891604 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 7.3985627939513891604 z final -11.215245369979793821 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 7.3985627939513891604 z final -11.215245369979793821 11.215245369979793821 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 7.3985627939513891604 z final -11.215245369979793821 11.215245369979793821 xy final 0.011378093629646750251 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 7.3985627939513891604 z final -11.215245369979793821 11.215245369979793821 xy final 0.011378093629646750251 xz final -0.0067437505081051505804 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6434414925092406534 5.6434414925092406534 y final -7.3985627939513891604 7.3985627939513891604 z final -11.215245369979793821 11.215245369979793821 xy final 0.011378093629646750251 xz final -0.0067437505081051505804 yz final -0.017629936439546065041 remap Changing box ... triclinic box = (-5.6434415 -7.3967118 -11.212439) to (5.6434415 7.3967118 11.212439) with tilt (0.011375247 -0.0067420633 -0.017625526) triclinic box = (-5.6434415 -7.3985628 -11.212439) to (5.6434415 7.3985628 11.212439) with tilt (0.011375247 -0.0067420633 -0.017625526) triclinic box = (-5.6434415 -7.3985628 -11.215245) to (5.6434415 7.3985628 11.215245) with tilt (0.011375247 -0.0067420633 -0.017625526) triclinic box = (-5.6434415 -7.3985628 -11.215245) to (5.6434415 7.3985628 11.215245) with tilt (0.011378094 -0.0067420633 -0.017625526) triclinic box = (-5.6434415 -7.3985628 -11.215245) to (5.6434415 7.3985628 11.215245) with tilt (0.011378094 -0.0067437505 -0.017625526) triclinic box = (-5.6434415 -7.3985628 -11.215245) to (5.6434415 7.3985628 11.215245) with tilt (0.011378094 -0.0067437505 -0.017629936) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29479043 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021249674 estimated relative force accuracy = 6.3992763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.04166818 -2.8241453 3634.2544 3131.7877 1993.6526 237.97227 -349.58272 -469.03242 -65.126337 3586.7303 3090.8341 1967.5822 234.86037 -345.01132 -462.89901 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189240 ave 189240 max 189240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189240 Ave neighs/atom = 537.61364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2881.7155132347129438 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 -5.6448534118218534061 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 7.4004138229216049893 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 7.4004138229216049893 z final -11.218051285759123914 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 7.4004138229216049893 z final -11.218051285759123914 11.218051285759123914 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 7.4004138229216049893 z final -11.218051285759123914 11.218051285759123914 xy final 0.011380940288047964801 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 7.4004138229216049893 z final -11.218051285759123914 11.218051285759123914 xy final 0.011380940288047964801 xz final -0.0067454377111344498985 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6448534118218534061 5.6448534118218534061 y final -7.4004138229216049893 7.4004138229216049893 z final -11.218051285759123914 11.218051285759123914 xy final 0.011380940288047964801 xz final -0.0067454377111344498985 yz final -0.017634347231750106821 remap Changing box ... triclinic box = (-5.6448534 -7.3985628 -11.215245) to (5.6448534 7.3985628 11.215245) with tilt (0.011378094 -0.0067437505 -0.017629936) triclinic box = (-5.6448534 -7.4004138 -11.215245) to (5.6448534 7.4004138 11.215245) with tilt (0.011378094 -0.0067437505 -0.017629936) triclinic box = (-5.6448534 -7.4004138 -11.218051) to (5.6448534 7.4004138 11.218051) with tilt (0.011378094 -0.0067437505 -0.017629936) triclinic box = (-5.6448534 -7.4004138 -11.218051) to (5.6448534 7.4004138 11.218051) with tilt (0.01138094 -0.0067437505 -0.017629936) triclinic box = (-5.6448534 -7.4004138 -11.218051) to (5.6448534 7.4004138 11.218051) with tilt (0.01138094 -0.0067454377 -0.017629936) triclinic box = (-5.6448534 -7.4004138 -11.218051) to (5.6448534 7.4004138 11.218051) with tilt (0.01138094 -0.0067454377 -0.017634347) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29477821 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021263876 estimated relative force accuracy = 6.403553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.027753349 -2.8241556 2540.0987 2174.9433 970.15179 247.51129 -348.76445 -479.16054 -65.126577 2506.8825 2146.5022 957.46538 244.27465 -344.20375 -472.89468 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189114 ave 189114 max 189114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189114 Ave neighs/atom = 537.25568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1870.2833617363219219 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 -5.6462653311344643825 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 7.4022648518918208183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 7.4022648518918208183 z final -11.220857201538454007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 7.4022648518918208183 z final -11.220857201538454007 11.220857201538454007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 7.4022648518918208183 z final -11.220857201538454007 11.220857201538454007 xy final 0.011383786946449175881 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 7.4022648518918208183 z final -11.220857201538454007 11.220857201538454007 xy final 0.011383786946449175881 xz final -0.0067471249141637474819 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6462653311344643825 5.6462653311344643825 y final -7.4022648518918208183 7.4022648518918208183 z final -11.220857201538454007 11.220857201538454007 xy final 0.011383786946449175881 xz final -0.0067471249141637474819 yz final -0.017638758023954145132 remap Changing box ... triclinic box = (-5.6462653 -7.4004138 -11.218051) to (5.6462653 7.4004138 11.218051) with tilt (0.01138094 -0.0067454377 -0.017634347) triclinic box = (-5.6462653 -7.4022649 -11.218051) to (5.6462653 7.4022649 11.218051) with tilt (0.01138094 -0.0067454377 -0.017634347) triclinic box = (-5.6462653 -7.4022649 -11.220857) to (5.6462653 7.4022649 11.220857) with tilt (0.01138094 -0.0067454377 -0.017634347) triclinic box = (-5.6462653 -7.4022649 -11.220857) to (5.6462653 7.4022649 11.220857) with tilt (0.011383787 -0.0067454377 -0.017634347) triclinic box = (-5.6462653 -7.4022649 -11.220857) to (5.6462653 7.4022649 11.220857) with tilt (0.011383787 -0.0067471249 -0.017634347) triclinic box = (-5.6462653 -7.4022649 -11.220857) to (5.6462653 7.4022649 11.220857) with tilt (0.011383787 -0.0067471249 -0.017638758) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29476599 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021278086 estimated relative force accuracy = 6.4078324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.013866835 -2.8241612 1448.1979 1220.0587 -51.367055 257.05642 -348.05331 -489.36901 -65.126704 1429.2602 1204.1043 -50.695341 253.69496 -343.50191 -482.96966 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188968 ave 188968 max 188968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188968 Ave neighs/atom = 536.84091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 860.88973351214360719 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 -5.647677250447076247 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final 0.011386633604850388696 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final 0.011386633604850388696 xz final -0.0067488121171930459327 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final 0.011386633604850388696 xz final -0.0067488121171930459327 yz final -0.017643168816158183443 remap Changing box ... triclinic box = (-5.6476773 -7.4022649 -11.220857) to (5.6476773 7.4022649 11.220857) with tilt (0.011383787 -0.0067471249 -0.017638758) triclinic box = (-5.6476773 -7.4041159 -11.220857) to (5.6476773 7.4041159 11.220857) with tilt (0.011383787 -0.0067471249 -0.017638758) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011383787 -0.0067471249 -0.017638758) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011386634 -0.0067471249 -0.017638758) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011386634 -0.0067488121 -0.017638758) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011386634 -0.0067488121 -0.017643169) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29475378 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021292305 estimated relative force accuracy = 6.4121144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.0018317077 -2.8241617 358.48444 267.31605 -1071.04 266.65283 -347.18731 -499.52217 -65.126716 353.79663 263.82043 -1057.0343 263.16589 -342.64724 -492.99005 Loop time of 4.7e-07 on 1 procs for 0 steps with 352 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188856 ave 188856 max 188856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188856 Ave neighs/atom = 536.52273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 146.47240048370684917 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 -5.6490891697596881116 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 7.4059669098322515879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 7.4059669098322515879 z final -11.226469033097112415 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 7.4059669098322515879 z final -11.226469033097112415 11.226469033097112415 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 7.4059669098322515879 z final -11.226469033097112415 11.226469033097112415 xy final 0.011389480263251601511 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 7.4059669098322515879 z final -11.226469033097112415 11.226469033097112415 xy final 0.011389480263251601511 xz final -0.0067504993202223443835 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6490891697596881116 5.6490891697596881116 y final -7.4059669098322515879 7.4059669098322515879 z final -11.226469033097112415 11.226469033097112415 xy final 0.011389480263251601511 xz final -0.0067504993202223443835 yz final -0.017647579608362225223 remap Changing box ... triclinic box = (-5.6490892 -7.4041159 -11.223663) to (5.6490892 7.4041159 11.223663) with tilt (0.011386634 -0.0067488121 -0.017643169) triclinic box = (-5.6490892 -7.4059669 -11.223663) to (5.6490892 7.4059669 11.223663) with tilt (0.011386634 -0.0067488121 -0.017643169) triclinic box = (-5.6490892 -7.4059669 -11.226469) to (5.6490892 7.4059669 11.226469) with tilt (0.011386634 -0.0067488121 -0.017643169) triclinic box = (-5.6490892 -7.4059669 -11.226469) to (5.6490892 7.4059669 11.226469) with tilt (0.01138948 -0.0067488121 -0.017643169) triclinic box = (-5.6490892 -7.4059669 -11.226469) to (5.6490892 7.4059669 11.226469) with tilt (0.01138948 -0.0067504993 -0.017643169) triclinic box = (-5.6490892 -7.4059669 -11.226469) to (5.6490892 7.4059669 11.226469) with tilt (0.01138948 -0.0067504993 -0.01764758) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29474156 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021306533 estimated relative force accuracy = 6.4163991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.013825021 -2.8241575 -729.1895 -683.35854 -2088.9107 276.08382 -346.41236 -509.62208 -65.12662 -719.65409 -674.42244 -2061.5945 272.47355 -341.88242 -502.95788 Loop time of 3.4e-07 on 1 procs for 0 steps with 352 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188756 ave 188756 max 188756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188756 Ave neighs/atom = 536.23864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 7.4078179388024665286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 7.4078179388024665286 z final -11.229274948876440732 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 7.4078179388024665286 z final -11.229274948876440732 11.229274948876440732 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 7.4078179388024665286 z final -11.229274948876440732 11.229274948876440732 xy final 0.011392326921652812591 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 7.4078179388024665286 z final -11.229274948876440732 11.229274948876440732 xy final 0.011392326921652812591 xz final -0.0067521865232516419669 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6505010890722990879 5.6505010890722990879 y final -7.4078179388024665286 7.4078179388024665286 z final -11.229274948876440732 11.229274948876440732 xy final 0.011392326921652812591 xz final -0.0067521865232516419669 yz final -0.017651990400566260064 remap Changing box ... triclinic box = (-5.6505011 -7.4059669 -11.226469) to (5.6505011 7.4059669 11.226469) with tilt (0.01138948 -0.0067504993 -0.01764758) triclinic box = (-5.6505011 -7.4078179 -11.226469) to (5.6505011 7.4078179 11.226469) with tilt (0.01138948 -0.0067504993 -0.01764758) triclinic box = (-5.6505011 -7.4078179 -11.229275) to (5.6505011 7.4078179 11.229275) with tilt (0.01138948 -0.0067504993 -0.01764758) triclinic box = (-5.6505011 -7.4078179 -11.229275) to (5.6505011 7.4078179 11.229275) with tilt (0.011392327 -0.0067504993 -0.01764758) triclinic box = (-5.6505011 -7.4078179 -11.229275) to (5.6505011 7.4078179 11.229275) with tilt (0.011392327 -0.0067521865 -0.01764758) triclinic box = (-5.6505011 -7.4078179 -11.229275) to (5.6505011 7.4078179 11.229275) with tilt (0.011392327 -0.0067521865 -0.01765199) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29472934 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021320769 estimated relative force accuracy = 6.4206863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.027627228 -2.8241475 -1814.4292 -1631.8654 -3104.4581 285.5576 -345.474 -519.75084 -65.126389 -1790.7024 -1610.526 -3063.8619 281.82344 -340.95633 -512.95419 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188636 ave 188636 max 188636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188636 Ave neighs/atom = 535.89773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 7.4096689677726823575 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 7.4096689677726823575 z final -11.232080864655770824 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 7.4096689677726823575 z final -11.232080864655770824 11.232080864655770824 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 7.4096689677726823575 z final -11.232080864655770824 11.232080864655770824 xy final 0.01139517358005402714 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 7.4096689677726823575 z final -11.232080864655770824 11.232080864655770824 xy final 0.01139517358005402714 xz final -0.0067538737262809412851 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6519130083849118407 5.6519130083849118407 y final -7.4096689677726823575 7.4096689677726823575 z final -11.232080864655770824 11.232080864655770824 xy final 0.01139517358005402714 xz final -0.0067538737262809412851 yz final -0.017656401192770301845 remap Changing box ... triclinic box = (-5.651913 -7.4078179 -11.229275) to (5.651913 7.4078179 11.229275) with tilt (0.011392327 -0.0067521865 -0.01765199) triclinic box = (-5.651913 -7.409669 -11.229275) to (5.651913 7.409669 11.229275) with tilt (0.011392327 -0.0067521865 -0.01765199) triclinic box = (-5.651913 -7.409669 -11.232081) to (5.651913 7.409669 11.232081) with tilt (0.011392327 -0.0067521865 -0.01765199) triclinic box = (-5.651913 -7.409669 -11.232081) to (5.651913 7.409669 11.232081) with tilt (0.011395174 -0.0067521865 -0.01765199) triclinic box = (-5.651913 -7.409669 -11.232081) to (5.651913 7.409669 11.232081) with tilt (0.011395174 -0.0067538737 -0.01765199) triclinic box = (-5.651913 -7.409669 -11.232081) to (5.651913 7.409669 11.232081) with tilt (0.011395174 -0.0067538737 -0.017656401) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29471713 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021335014 estimated relative force accuracy = 6.4249762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.041402081 -2.8241325 -2897.2751 -2578.5413 -4118.3023 295.14621 -344.57594 -529.84926 -65.126044 -2859.3882 -2544.8224 -4064.4483 291.28666 -340.07001 -522.92056 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188520 ave 188520 max 188520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188520 Ave neighs/atom = 535.56818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 7.4115199967428972982 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 7.4115199967428972982 z final -11.234886780435099141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 7.4115199967428972982 z final -11.234886780435099141 11.234886780435099141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 7.4115199967428972982 z final -11.234886780435099141 11.234886780435099141 xy final 0.011398020238455238221 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 7.4115199967428972982 z final -11.234886780435099141 11.234886780435099141 xy final 0.011398020238455238221 xz final -0.0067555609293102380011 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.653324927697522817 5.653324927697522817 y final -7.4115199967428972982 7.4115199967428972982 z final -11.234886780435099141 11.234886780435099141 xy final 0.011398020238455238221 xz final -0.0067555609293102380011 yz final -0.017660811984974340155 remap Changing box ... triclinic box = (-5.6533249 -7.409669 -11.232081) to (5.6533249 7.409669 11.232081) with tilt (0.011395174 -0.0067538737 -0.017656401) triclinic box = (-5.6533249 -7.41152 -11.232081) to (5.6533249 7.41152 11.232081) with tilt (0.011395174 -0.0067538737 -0.017656401) triclinic box = (-5.6533249 -7.41152 -11.234887) to (5.6533249 7.41152 11.234887) with tilt (0.011395174 -0.0067538737 -0.017656401) triclinic box = (-5.6533249 -7.41152 -11.234887) to (5.6533249 7.41152 11.234887) with tilt (0.01139802 -0.0067538737 -0.017656401) triclinic box = (-5.6533249 -7.41152 -11.234887) to (5.6533249 7.41152 11.234887) with tilt (0.01139802 -0.0067555609 -0.017656401) triclinic box = (-5.6533249 -7.41152 -11.234887) to (5.6533249 7.41152 11.234887) with tilt (0.01139802 -0.0067555609 -0.017660812) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29470491 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021349268 estimated relative force accuracy = 6.4292687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.05514846 -2.8241124 -3977.8961 -3523.1474 -5130.0771 304.57928 -343.90212 -540.0163 -65.12558 -3925.8782 -3477.0762 -5062.9924 300.59638 -339.405 -532.95465 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188394 ave 188394 max 188394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188394 Ave neighs/atom = 535.21023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 7.4133710257131131272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 7.4133710257131131272 z final -11.237692696214429233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 7.4133710257131131272 z final -11.237692696214429233 11.237692696214429233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 7.4133710257131131272 z final -11.237692696214429233 11.237692696214429233 xy final 0.011400866896856451035 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 7.4133710257131131272 z final -11.237692696214429233 11.237692696214429233 xy final 0.011400866896856451035 xz final -0.0067572481323395373193 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6547368470101346816 5.6547368470101346816 y final -7.4133710257131131272 7.4133710257131131272 z final -11.237692696214429233 11.237692696214429233 xy final 0.011400866896856451035 xz final -0.0067572481323395373193 yz final -0.017665222777178381935 remap Changing box ... triclinic box = (-5.6547368 -7.41152 -11.234887) to (5.6547368 7.41152 11.234887) with tilt (0.01139802 -0.0067555609 -0.017660812) triclinic box = (-5.6547368 -7.413371 -11.234887) to (5.6547368 7.413371 11.234887) with tilt (0.01139802 -0.0067555609 -0.017660812) triclinic box = (-5.6547368 -7.413371 -11.237693) to (5.6547368 7.413371 11.237693) with tilt (0.01139802 -0.0067555609 -0.017660812) triclinic box = (-5.6547368 -7.413371 -11.237693) to (5.6547368 7.413371 11.237693) with tilt (0.011400867 -0.0067555609 -0.017660812) triclinic box = (-5.6547368 -7.413371 -11.237693) to (5.6547368 7.413371 11.237693) with tilt (0.011400867 -0.0067572481 -0.017660812) triclinic box = (-5.6547368 -7.413371 -11.237693) to (5.6547368 7.413371 11.237693) with tilt (0.011400867 -0.0067572481 -0.017665223) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946927 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021363531 estimated relative force accuracy = 6.4335638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.068866519 -2.8240863 -5056.1257 -4465.4013 -6139.5036 313.92373 -343.19944 -550.13337 -65.124978 -4990.0081 -4407.0084 -6059.219 309.81863 -338.71151 -542.93943 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188272 ave 188272 max 188272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188272 Ave neighs/atom = 534.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 7.4152220546833289561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 7.4152220546833289561 z final -11.240498611993759326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 7.4152220546833289561 z final -11.240498611993759326 11.240498611993759326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 7.4152220546833289561 z final -11.240498611993759326 11.240498611993759326 xy final 0.011403713555257665585 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 7.4152220546833289561 z final -11.240498611993759326 11.240498611993759326 xy final 0.011403713555257665585 xz final -0.0067589353353688357701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6561487663227474343 5.6561487663227474343 y final -7.4152220546833289561 7.4152220546833289561 z final -11.240498611993759326 11.240498611993759326 xy final 0.011403713555257665585 xz final -0.0067589353353688357701 yz final -0.017669633569382420246 remap Changing box ... triclinic box = (-5.6561488 -7.413371 -11.237693) to (5.6561488 7.413371 11.237693) with tilt (0.011400867 -0.0067572481 -0.017665223) triclinic box = (-5.6561488 -7.4152221 -11.237693) to (5.6561488 7.4152221 11.237693) with tilt (0.011400867 -0.0067572481 -0.017665223) triclinic box = (-5.6561488 -7.4152221 -11.240499) to (5.6561488 7.4152221 11.240499) with tilt (0.011400867 -0.0067572481 -0.017665223) triclinic box = (-5.6561488 -7.4152221 -11.240499) to (5.6561488 7.4152221 11.240499) with tilt (0.011403714 -0.0067572481 -0.017665223) triclinic box = (-5.6561488 -7.4152221 -11.240499) to (5.6561488 7.4152221 11.240499) with tilt (0.011403714 -0.0067589353 -0.017665223) triclinic box = (-5.6561488 -7.4152221 -11.240499) to (5.6561488 7.4152221 11.240499) with tilt (0.011403714 -0.0067589353 -0.017669634) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29468049 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021377802 estimated relative force accuracy = 6.4378615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.082554253 -2.8240561 -6132.2643 -5406.1598 -7147.3898 323.22841 -342.37485 -560.04487 -65.124282 -6052.0743 -5335.4649 -7053.9253 319.00163 -337.89771 -552.72131 Loop time of 4.31e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188132 ave 188132 max 188132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188132 Ave neighs/atom = 534.46591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 7.4170730836535438968 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 7.4170730836535438968 z final -11.243304527773087642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 7.4170730836535438968 z final -11.243304527773087642 11.243304527773087642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 7.4170730836535438968 z final -11.243304527773087642 11.243304527773087642 xy final 0.011406560213658876665 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 7.4170730836535438968 z final -11.243304527773087642 11.243304527773087642 xy final 0.011406560213658876665 xz final -0.0067606225383981333535 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6575606856353584107 5.6575606856353584107 y final -7.4170730836535438968 7.4170730836535438968 z final -11.243304527773087642 11.243304527773087642 xy final 0.011406560213658876665 xz final -0.0067606225383981333535 yz final -0.017674044361586458557 remap Changing box ... triclinic box = (-5.6575607 -7.4152221 -11.240499) to (5.6575607 7.4152221 11.240499) with tilt (0.011403714 -0.0067589353 -0.017669634) triclinic box = (-5.6575607 -7.4170731 -11.240499) to (5.6575607 7.4170731 11.240499) with tilt (0.011403714 -0.0067589353 -0.017669634) triclinic box = (-5.6575607 -7.4170731 -11.243305) to (5.6575607 7.4170731 11.243305) with tilt (0.011403714 -0.0067589353 -0.017669634) triclinic box = (-5.6575607 -7.4170731 -11.243305) to (5.6575607 7.4170731 11.243305) with tilt (0.01140656 -0.0067589353 -0.017669634) triclinic box = (-5.6575607 -7.4170731 -11.243305) to (5.6575607 7.4170731 11.243305) with tilt (0.01140656 -0.0067606225 -0.017669634) triclinic box = (-5.6575607 -7.4170731 -11.243305) to (5.6575607 7.4170731 11.243305) with tilt (0.01140656 -0.0067606225 -0.017674044) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29466828 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021392082 estimated relative force accuracy = 6.4421618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.096216819 -2.8240198 -7205.6839 -6344.6956 -8153.2326 332.63951 -341.73995 -569.9864 -65.123444 -7111.4571 -6261.7277 -8046.6149 328.28967 -337.27111 -562.53284 Loop time of 4.81e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188020 ave 188020 max 188020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188020 Ave neighs/atom = 534.14773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 7.4189241126237597257 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 7.4189241126237597257 z final -11.246110443552417735 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 7.4189241126237597257 z final -11.246110443552417735 11.246110443552417735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 7.4189241126237597257 z final -11.246110443552417735 11.246110443552417735 xy final 0.01140940687206008948 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 7.4189241126237597257 z final -11.246110443552417735 11.246110443552417735 xy final 0.01140940687206008948 xz final -0.0067623097414274318043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6589726049479702752 5.6589726049479702752 y final -7.4189241126237597257 7.4189241126237597257 z final -11.246110443552417735 11.246110443552417735 xy final 0.01140940687206008948 xz final -0.0067623097414274318043 yz final -0.017678455153790500337 remap Changing box ... triclinic box = (-5.6589726 -7.4170731 -11.243305) to (5.6589726 7.4170731 11.243305) with tilt (0.01140656 -0.0067606225 -0.017674044) triclinic box = (-5.6589726 -7.4189241 -11.243305) to (5.6589726 7.4189241 11.243305) with tilt (0.01140656 -0.0067606225 -0.017674044) triclinic box = (-5.6589726 -7.4189241 -11.24611) to (5.6589726 7.4189241 11.24611) with tilt (0.01140656 -0.0067606225 -0.017674044) triclinic box = (-5.6589726 -7.4189241 -11.24611) to (5.6589726 7.4189241 11.24611) with tilt (0.011409407 -0.0067606225 -0.017674044) triclinic box = (-5.6589726 -7.4189241 -11.24611) to (5.6589726 7.4189241 11.24611) with tilt (0.011409407 -0.0067623097 -0.017674044) triclinic box = (-5.6589726 -7.4189241 -11.24611) to (5.6589726 7.4189241 11.24611) with tilt (0.011409407 -0.0067623097 -0.017678455) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465607 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002140637 estimated relative force accuracy = 6.4464648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.1098519 -2.8239797 -8277.4188 -7281.4536 -9157.4543 341.82254 -340.99762 -579.9117 -65.122519 -8169.1772 -7186.236 -9037.7047 337.35262 -336.53849 -572.32835 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187910 ave 187910 max 187910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187910 Ave neighs/atom = 533.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 7.4207751415939755546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 7.4207751415939755546 z final -11.248916359331747827 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 7.4207751415939755546 z final -11.248916359331747827 11.248916359331747827 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 7.4207751415939755546 z final -11.248916359331747827 11.248916359331747827 xy final 0.011412253530461302295 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 7.4207751415939755546 z final -11.248916359331747827 11.248916359331747827 xy final 0.011412253530461302295 xz final -0.0067639969444567311224 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603845242605830279 5.6603845242605830279 y final -7.4207751415939755546 7.4207751415939755546 z final -11.248916359331747827 11.248916359331747827 xy final 0.011412253530461302295 xz final -0.0067639969444567311224 yz final -0.017682865945994542117 remap Changing box ... triclinic box = (-5.6603845 -7.4189241 -11.24611) to (5.6603845 7.4189241 11.24611) with tilt (0.011409407 -0.0067623097 -0.017678455) triclinic box = (-5.6603845 -7.4207751 -11.24611) to (5.6603845 7.4207751 11.24611) with tilt (0.011409407 -0.0067623097 -0.017678455) triclinic box = (-5.6603845 -7.4207751 -11.248916) to (5.6603845 7.4207751 11.248916) with tilt (0.011409407 -0.0067623097 -0.017678455) triclinic box = (-5.6603845 -7.4207751 -11.248916) to (5.6603845 7.4207751 11.248916) with tilt (0.011412254 -0.0067623097 -0.017678455) triclinic box = (-5.6603845 -7.4207751 -11.248916) to (5.6603845 7.4207751 11.248916) with tilt (0.011412254 -0.0067639969 -0.017678455) triclinic box = (-5.6603845 -7.4207751 -11.248916) to (5.6603845 7.4207751 11.248916) with tilt (0.011412254 -0.0067639969 -0.017682866) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464386 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021420667 estimated relative force accuracy = 6.4507704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.12345899 -2.8239347 -9347.1313 -8216.1094 -10159.775 351.00906 -340.22102 -589.8011 -65.121482 -9224.9013 -8108.6695 -10026.919 346.41901 -335.77204 -582.08843 Loop time of 4.91e-07 on 1 procs for 0 steps with 352 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187786 ave 187786 max 187786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187786 Ave neighs/atom = 533.48295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 7.4226261705641904953 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 7.4226261705641904953 z final -11.251722275111076144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 7.4226261705641904953 z final -11.251722275111076144 11.251722275111076144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 7.4226261705641904953 z final -11.251722275111076144 11.251722275111076144 xy final 0.011415100188862513375 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 7.4226261705641904953 z final -11.251722275111076144 11.251722275111076144 xy final 0.011415100188862513375 xz final -0.0067656841474860278385 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617964435731940043 5.6617964435731940043 y final -7.4226261705641904953 7.4226261705641904953 z final -11.251722275111076144 11.251722275111076144 xy final 0.011415100188862513375 xz final -0.0067656841474860278385 yz final -0.017687276738198576959 remap Changing box ... triclinic box = (-5.6617964 -7.4207751 -11.248916) to (5.6617964 7.4207751 11.248916) with tilt (0.011412254 -0.0067639969 -0.017682866) triclinic box = (-5.6617964 -7.4226262 -11.248916) to (5.6617964 7.4226262 11.248916) with tilt (0.011412254 -0.0067639969 -0.017682866) triclinic box = (-5.6617964 -7.4226262 -11.251722) to (5.6617964 7.4226262 11.251722) with tilt (0.011412254 -0.0067639969 -0.017682866) triclinic box = (-5.6617964 -7.4226262 -11.251722) to (5.6617964 7.4226262 11.251722) with tilt (0.0114151 -0.0067639969 -0.017682866) triclinic box = (-5.6617964 -7.4226262 -11.251722) to (5.6617964 7.4226262 11.251722) with tilt (0.0114151 -0.0067656841 -0.017682866) triclinic box = (-5.6617964 -7.4226262 -11.251722) to (5.6617964 7.4226262 11.251722) with tilt (0.0114151 -0.0067656841 -0.017687277) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463165 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021434973 estimated relative force accuracy = 6.4550785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.13703956 -2.8238844 -10414.711 -9148.6839 -11159.871 360.31292 -339.41621 -599.58812 -65.120322 -10278.521 -9029.049 -11013.936 355.60121 -334.97776 -591.74747 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187682 ave 187682 max 187682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187682 Ave neighs/atom = 533.1875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 7.4244771995344063242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 7.4244771995344063242 z final -11.254528190890406236 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 7.4244771995344063242 z final -11.254528190890406236 11.254528190890406236 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 7.4244771995344063242 z final -11.254528190890406236 11.254528190890406236 xy final 0.011417946847263727925 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 7.4244771995344063242 z final -11.254528190890406236 11.254528190890406236 xy final 0.011417946847263727925 xz final -0.0067673713505153271566 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6632083628858058688 5.6632083628858058688 y final -7.4244771995344063242 7.4244771995344063242 z final -11.254528190890406236 11.254528190890406236 xy final 0.011417946847263727925 xz final -0.0067673713505153271566 yz final -0.017691687530402618739 remap Changing box ... triclinic box = (-5.6632084 -7.4226262 -11.251722) to (5.6632084 7.4226262 11.251722) with tilt (0.0114151 -0.0067656841 -0.017687277) triclinic box = (-5.6632084 -7.4244772 -11.251722) to (5.6632084 7.4244772 11.251722) with tilt (0.0114151 -0.0067656841 -0.017687277) triclinic box = (-5.6632084 -7.4244772 -11.254528) to (5.6632084 7.4244772 11.254528) with tilt (0.0114151 -0.0067656841 -0.017687277) triclinic box = (-5.6632084 -7.4244772 -11.254528) to (5.6632084 7.4244772 11.254528) with tilt (0.011417947 -0.0067656841 -0.017687277) triclinic box = (-5.6632084 -7.4244772 -11.254528) to (5.6632084 7.4244772 11.254528) with tilt (0.011417947 -0.0067673714 -0.017687277) triclinic box = (-5.6632084 -7.4244772 -11.254528) to (5.6632084 7.4244772 11.254528) with tilt (0.011417947 -0.0067673714 -0.017691688) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461944 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021449288 estimated relative force accuracy = 6.4593894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.15059167 -2.8238296 -11480.16 -10079.521 -12158.303 369.5856 -338.55311 -609.36893 -65.119057 -11330.037 -9947.7142 -11999.312 364.75262 -334.12594 -601.40038 Loop time of 3.41e-07 on 1 procs for 0 steps with 352 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187572 ave 187572 max 187572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187572 Ave neighs/atom = 532.875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 7.426328228504621265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 7.426328228504621265 z final -11.257334106669734552 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 7.426328228504621265 z final -11.257334106669734552 11.257334106669734552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 7.426328228504621265 z final -11.257334106669734552 11.257334106669734552 xy final 0.011420793505664939005 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 7.426328228504621265 z final -11.257334106669734552 11.257334106669734552 xy final 0.011420793505664939005 xz final -0.0067690585535446247401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6646202821984168452 5.6646202821984168452 y final -7.426328228504621265 7.426328228504621265 z final -11.257334106669734552 11.257334106669734552 xy final 0.011420793505664939005 xz final -0.0067690585535446247401 yz final -0.01769609832260665705 remap Changing box ... triclinic box = (-5.6646203 -7.4244772 -11.254528) to (5.6646203 7.4244772 11.254528) with tilt (0.011417947 -0.0067673714 -0.017691688) triclinic box = (-5.6646203 -7.4263282 -11.254528) to (5.6646203 7.4263282 11.254528) with tilt (0.011417947 -0.0067673714 -0.017691688) triclinic box = (-5.6646203 -7.4263282 -11.257334) to (5.6646203 7.4263282 11.257334) with tilt (0.011417947 -0.0067673714 -0.017691688) triclinic box = (-5.6646203 -7.4263282 -11.257334) to (5.6646203 7.4263282 11.257334) with tilt (0.011420794 -0.0067673714 -0.017691688) triclinic box = (-5.6646203 -7.4263282 -11.257334) to (5.6646203 7.4263282 11.257334) with tilt (0.011420794 -0.0067690586 -0.017691688) triclinic box = (-5.6646203 -7.4263282 -11.257334) to (5.6646203 7.4263282 11.257334) with tilt (0.011420794 -0.0067690586 -0.017696098) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460723 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021463611 estimated relative force accuracy = 6.4637028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.16411482 -2.8237694 -12543.3 -11008.324 -13154.805 378.71727 -337.85146 -619.22546 -65.117671 -12379.275 -10864.371 -12982.783 373.76488 -333.43347 -611.12801 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187470 ave 187470 max 187470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187470 Ave neighs/atom = 532.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 7.4281792574748370939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 7.4281792574748370939 z final -11.260140022449064645 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 7.4281792574748370939 z final -11.260140022449064645 11.260140022449064645 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 7.4281792574748370939 z final -11.260140022449064645 11.260140022449064645 xy final 0.01142364016406615182 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 7.4281792574748370939 z final -11.260140022449064645 11.260140022449064645 xy final 0.01142364016406615182 xz final -0.0067707457565739231908 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660322015110287097 5.6660322015110287097 y final -7.4281792574748370939 7.4281792574748370939 z final -11.260140022449064645 11.260140022449064645 xy final 0.01142364016406615182 xz final -0.0067707457565739231908 yz final -0.01770050911481069883 remap Changing box ... triclinic box = (-5.6660322 -7.4263282 -11.257334) to (5.6660322 7.4263282 11.257334) with tilt (0.011420794 -0.0067690586 -0.017696098) triclinic box = (-5.6660322 -7.4281793 -11.257334) to (5.6660322 7.4281793 11.257334) with tilt (0.011420794 -0.0067690586 -0.017696098) triclinic box = (-5.6660322 -7.4281793 -11.26014) to (5.6660322 7.4281793 11.26014) with tilt (0.011420794 -0.0067690586 -0.017696098) triclinic box = (-5.6660322 -7.4281793 -11.26014) to (5.6660322 7.4281793 11.26014) with tilt (0.01142364 -0.0067690586 -0.017696098) triclinic box = (-5.6660322 -7.4281793 -11.26014) to (5.6660322 7.4281793 11.26014) with tilt (0.01142364 -0.0067707458 -0.017696098) triclinic box = (-5.6660322 -7.4281793 -11.26014) to (5.6660322 7.4281793 11.26014) with tilt (0.01142364 -0.0067707458 -0.017700509) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459503 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021477943 estimated relative force accuracy = 6.4680188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.17762048 -2.8237038 -13603.899 -11934.956 -14149.337 387.84507 -337.11054 -628.96112 -65.116156 -13426.005 -11778.886 -13964.31 382.77333 -332.70223 -620.73636 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187374 ave 187374 max 187374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187374 Ave neighs/atom = 532.3125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 7.4300302864450529228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 7.4300302864450529228 z final -11.262945938228394738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 7.4300302864450529228 z final -11.262945938228394738 11.262945938228394738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 7.4300302864450529228 z final -11.262945938228394738 11.262945938228394738 xy final 0.011426486822467366369 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 7.4300302864450529228 z final -11.262945938228394738 11.262945938228394738 xy final 0.011426486822467366369 xz final -0.0067724329596032216416 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674441208236414624 5.6674441208236414624 y final -7.4300302864450529228 7.4300302864450529228 z final -11.262945938228394738 11.262945938228394738 xy final 0.011426486822467366369 xz final -0.0067724329596032216416 yz final -0.01770491990701473714 remap Changing box ... triclinic box = (-5.6674441 -7.4281793 -11.26014) to (5.6674441 7.4281793 11.26014) with tilt (0.01142364 -0.0067707458 -0.017700509) triclinic box = (-5.6674441 -7.4300303 -11.26014) to (5.6674441 7.4300303 11.26014) with tilt (0.01142364 -0.0067707458 -0.017700509) triclinic box = (-5.6674441 -7.4300303 -11.262946) to (5.6674441 7.4300303 11.262946) with tilt (0.01142364 -0.0067707458 -0.017700509) triclinic box = (-5.6674441 -7.4300303 -11.262946) to (5.6674441 7.4300303 11.262946) with tilt (0.011426487 -0.0067707458 -0.017700509) triclinic box = (-5.6674441 -7.4300303 -11.262946) to (5.6674441 7.4300303 11.262946) with tilt (0.011426487 -0.006772433 -0.017700509) triclinic box = (-5.6674441 -7.4300303 -11.262946) to (5.6674441 7.4300303 11.262946) with tilt (0.011426487 -0.006772433 -0.01770492) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458282 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021492284 estimated relative force accuracy = 6.4723375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.1910903 -2.8236329 -14662.537 -12859.613 -15141.891 396.98029 -336.28134 -638.79099 -65.114523 -14470.799 -12691.451 -14943.885 391.78908 -331.88388 -630.43769 Loop time of 4.6e-07 on 1 procs for 0 steps with 352 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187284 ave 187284 max 187284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187284 Ave neighs/atom = 532.05682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 7.4318813154152678635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 7.4318813154152678635 z final -11.265751854007723054 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 7.4318813154152678635 z final -11.265751854007723054 11.265751854007723054 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 7.4318813154152678635 z final -11.265751854007723054 11.265751854007723054 xy final 0.01142933348086857745 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 7.4318813154152678635 z final -11.265751854007723054 11.265751854007723054 xy final 0.01142933348086857745 xz final -0.006774120162632519225 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688560401362524388 5.6688560401362524388 y final -7.4318813154152678635 7.4318813154152678635 z final -11.265751854007723054 11.265751854007723054 xy final 0.01142933348086857745 xz final -0.006774120162632519225 yz final -0.017709330699218775451 remap Changing box ... triclinic box = (-5.668856 -7.4300303 -11.262946) to (5.668856 7.4300303 11.262946) with tilt (0.011426487 -0.006772433 -0.01770492) triclinic box = (-5.668856 -7.4318813 -11.262946) to (5.668856 7.4318813 11.262946) with tilt (0.011426487 -0.006772433 -0.01770492) triclinic box = (-5.668856 -7.4318813 -11.265752) to (5.668856 7.4318813 11.265752) with tilt (0.011426487 -0.006772433 -0.01770492) triclinic box = (-5.668856 -7.4318813 -11.265752) to (5.668856 7.4318813 11.265752) with tilt (0.011429333 -0.006772433 -0.01770492) triclinic box = (-5.668856 -7.4318813 -11.265752) to (5.668856 7.4318813 11.265752) with tilt (0.011429333 -0.0067741202 -0.01770492) triclinic box = (-5.668856 -7.4318813 -11.265752) to (5.668856 7.4318813 11.265752) with tilt (0.011429333 -0.0067741202 -0.017709331) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457062 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021506633 estimated relative force accuracy = 6.4766588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.20453209 -2.8235573 -15718.966 -13782.332 -16132.619 406.21449 -335.43206 -648.60504 -65.112779 -15513.413 -13602.104 -15921.657 400.90253 -331.0457 -640.12341 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187170 ave 187170 max 187170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187170 Ave neighs/atom = 531.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 7.4337323443854836924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 7.4337323443854836924 z final -11.268557769787053147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 7.4337323443854836924 z final -11.268557769787053147 11.268557769787053147 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 7.4337323443854836924 z final -11.268557769787053147 11.268557769787053147 xy final 0.011432180139269790264 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 7.4337323443854836924 z final -11.268557769787053147 11.268557769787053147 xy final 0.011432180139269790264 xz final -0.0067758073656618185432 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702679594488643033 5.6702679594488643033 y final -7.4337323443854836924 7.4337323443854836924 z final -11.268557769787053147 11.268557769787053147 xy final 0.011432180139269790264 xz final -0.0067758073656618185432 yz final -0.017713741491422817231 remap Changing box ... triclinic box = (-5.670268 -7.4318813 -11.265752) to (5.670268 7.4318813 11.265752) with tilt (0.011429333 -0.0067741202 -0.017709331) triclinic box = (-5.670268 -7.4337323 -11.265752) to (5.670268 7.4337323 11.265752) with tilt (0.011429333 -0.0067741202 -0.017709331) triclinic box = (-5.670268 -7.4337323 -11.268558) to (5.670268 7.4337323 11.268558) with tilt (0.011429333 -0.0067741202 -0.017709331) triclinic box = (-5.670268 -7.4337323 -11.268558) to (5.670268 7.4337323 11.268558) with tilt (0.01143218 -0.0067741202 -0.017709331) triclinic box = (-5.670268 -7.4337323 -11.268558) to (5.670268 7.4337323 11.268558) with tilt (0.01143218 -0.0067758074 -0.017709331) triclinic box = (-5.670268 -7.4337323 -11.268558) to (5.670268 7.4337323 11.268558) with tilt (0.01143218 -0.0067758074 -0.017713741) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455841 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021520991 estimated relative force accuracy = 6.4809827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.21794675 -2.8234765 -16772.947 -14703.121 -17121.537 415.23284 -334.51772 -658.27427 -65.110917 -16553.611 -14510.852 -16897.643 409.80295 -330.14332 -649.66619 Loop time of 4.61e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187048 ave 187048 max 187048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187048 Ave neighs/atom = 531.38636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 7.4355833733557004095 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 7.4355833733557004095 z final -11.271363685566383239 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 7.4355833733557004095 z final -11.271363685566383239 11.271363685566383239 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 7.4355833733557004095 z final -11.271363685566383239 11.271363685566383239 xy final 0.011435026797671003079 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 7.4355833733557004095 z final -11.271363685566383239 11.271363685566383239 xy final 0.011435026797671003079 xz final -0.006777494568691116994 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716798787614770561 5.6716798787614770561 y final -7.4355833733557004095 7.4355833733557004095 z final -11.271363685566383239 11.271363685566383239 xy final 0.011435026797671003079 xz final -0.006777494568691116994 yz final -0.017718152283626855542 remap Changing box ... triclinic box = (-5.6716799 -7.4337323 -11.268558) to (5.6716799 7.4337323 11.268558) with tilt (0.01143218 -0.0067758074 -0.017713741) triclinic box = (-5.6716799 -7.4355834 -11.268558) to (5.6716799 7.4355834 11.268558) with tilt (0.01143218 -0.0067758074 -0.017713741) triclinic box = (-5.6716799 -7.4355834 -11.271364) to (5.6716799 7.4355834 11.271364) with tilt (0.01143218 -0.0067758074 -0.017713741) triclinic box = (-5.6716799 -7.4355834 -11.271364) to (5.6716799 7.4355834 11.271364) with tilt (0.011435027 -0.0067758074 -0.017713741) triclinic box = (-5.6716799 -7.4355834 -11.271364) to (5.6716799 7.4355834 11.271364) with tilt (0.011435027 -0.0067774946 -0.017713741) triclinic box = (-5.6716799 -7.4355834 -11.271364) to (5.6716799 7.4355834 11.271364) with tilt (0.011435027 -0.0067774946 -0.017718152) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454621 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021535358 estimated relative force accuracy = 6.4853092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.23133591 -2.8233906 -17824.777 -15622.086 -18108.36 424.37889 -333.82685 -667.94361 -65.108935 -17591.688 -15417.8 -17871.562 418.8294 -329.46149 -659.20909 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186936 ave 186936 max 186936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186936 Ave neighs/atom = 531.06818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 7.437434402325914462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 7.437434402325914462 z final -11.274169601345711555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 7.437434402325914462 z final -11.274169601345711555 11.274169601345711555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 7.437434402325914462 z final -11.274169601345711555 11.274169601345711555 xy final 0.011437873456072214159 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 7.437434402325914462 z final -11.274169601345711555 11.274169601345711555 xy final 0.011437873456072214159 xz final -0.0067791817717204145774 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6730917980740880324 5.6730917980740880324 y final -7.437434402325914462 7.437434402325914462 z final -11.274169601345711555 11.274169601345711555 xy final 0.011437873456072214159 xz final -0.0067791817717204145774 yz final -0.017722563075830893853 remap Changing box ... triclinic box = (-5.6730918 -7.4355834 -11.271364) to (5.6730918 7.4355834 11.271364) with tilt (0.011435027 -0.0067774946 -0.017718152) triclinic box = (-5.6730918 -7.4374344 -11.271364) to (5.6730918 7.4374344 11.271364) with tilt (0.011435027 -0.0067774946 -0.017718152) triclinic box = (-5.6730918 -7.4374344 -11.27417) to (5.6730918 7.4374344 11.27417) with tilt (0.011435027 -0.0067774946 -0.017718152) triclinic box = (-5.6730918 -7.4374344 -11.27417) to (5.6730918 7.4374344 11.27417) with tilt (0.011437873 -0.0067774946 -0.017718152) triclinic box = (-5.6730918 -7.4374344 -11.27417) to (5.6730918 7.4374344 11.27417) with tilt (0.011437873 -0.0067791818 -0.017718152) triclinic box = (-5.6730918 -7.4374344 -11.27417) to (5.6730918 7.4374344 11.27417) with tilt (0.011437873 -0.0067791818 -0.017722563) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453401 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021549734 estimated relative force accuracy = 6.4896383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.24469533 -2.8233007 -18874.777 -16539.259 -19093.814 433.46791 -333.08107 -677.69858 -65.106862 -18627.957 -16322.979 -18844.129 427.79957 -328.72546 -668.8365 Loop time of 4.71e-07 on 1 procs for 0 steps with 352 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186806 ave 186806 max 186806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186806 Ave neighs/atom = 530.69886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 7.4392854312961302909 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 7.4392854312961302909 z final -11.276975517125041648 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 7.4392854312961302909 z final -11.276975517125041648 11.276975517125041648 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 7.4392854312961302909 z final -11.276975517125041648 11.276975517125041648 xy final 0.011440720114473428709 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 7.4392854312961302909 z final -11.276975517125041648 11.276975517125041648 xy final 0.011440720114473428709 xz final -0.0067808689747497130282 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674503717386699897 5.674503717386699897 y final -7.4392854312961302909 7.4392854312961302909 z final -11.276975517125041648 11.276975517125041648 xy final 0.011440720114473428709 xz final -0.0067808689747497130282 yz final -0.017726973868034935633 remap Changing box ... triclinic box = (-5.6745037 -7.4374344 -11.27417) to (5.6745037 7.4374344 11.27417) with tilt (0.011437873 -0.0067791818 -0.017722563) triclinic box = (-5.6745037 -7.4392854 -11.27417) to (5.6745037 7.4392854 11.27417) with tilt (0.011437873 -0.0067791818 -0.017722563) triclinic box = (-5.6745037 -7.4392854 -11.276976) to (5.6745037 7.4392854 11.276976) with tilt (0.011437873 -0.0067791818 -0.017722563) triclinic box = (-5.6745037 -7.4392854 -11.276976) to (5.6745037 7.4392854 11.276976) with tilt (0.01144072 -0.0067791818 -0.017722563) triclinic box = (-5.6745037 -7.4392854 -11.276976) to (5.6745037 7.4392854 11.276976) with tilt (0.01144072 -0.006780869 -0.017722563) triclinic box = (-5.6745037 -7.4392854 -11.276976) to (5.6745037 7.4392854 11.276976) with tilt (0.01144072 -0.006780869 -0.017726974) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2945218 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021564118 estimated relative force accuracy = 6.4939701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.25802784 -2.8232054 -19922.57 -17454.414 -20077.214 442.56514 -332.22908 -687.26267 -65.104663 -19662.048 -17226.167 -19814.669 436.77783 -327.88461 -678.27552 Loop time of 4.41e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186712 ave 186712 max 186712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186712 Ave neighs/atom = 530.43182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 7.4411364602663452317 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 7.4411364602663452317 z final -11.279781432904369964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 7.4411364602663452317 z final -11.279781432904369964 11.279781432904369964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 7.4411364602663452317 z final -11.279781432904369964 11.279781432904369964 xy final 0.011443566772874639789 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 7.4411364602663452317 z final -11.279781432904369964 11.279781432904369964 xy final 0.011443566772874639789 xz final -0.0067825561777790106116 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759156366993108733 5.6759156366993108733 y final -7.4411364602663452317 7.4411364602663452317 z final -11.279781432904369964 11.279781432904369964 xy final 0.011443566772874639789 xz final -0.0067825561777790106116 yz final -0.017731384660238973944 remap Changing box ... triclinic box = (-5.6759156 -7.4392854 -11.276976) to (5.6759156 7.4392854 11.276976) with tilt (0.01144072 -0.006780869 -0.017726974) triclinic box = (-5.6759156 -7.4411365 -11.276976) to (5.6759156 7.4411365 11.276976) with tilt (0.01144072 -0.006780869 -0.017726974) triclinic box = (-5.6759156 -7.4411365 -11.279781) to (5.6759156 7.4411365 11.279781) with tilt (0.01144072 -0.006780869 -0.017726974) triclinic box = (-5.6759156 -7.4411365 -11.279781) to (5.6759156 7.4411365 11.279781) with tilt (0.011443567 -0.006780869 -0.017726974) triclinic box = (-5.6759156 -7.4411365 -11.279781) to (5.6759156 7.4411365 11.279781) with tilt (0.011443567 -0.0067825562 -0.017726974) triclinic box = (-5.6759156 -7.4411365 -11.279781) to (5.6759156 7.4411365 11.279781) with tilt (0.011443567 -0.0067825562 -0.017731385) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2945096 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021578511 estimated relative force accuracy = 6.4983044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0.27133352 -2.823105 -20968.383 -18367.49 -21058.738 451.59603 -331.47081 -696.93645 -65.102348 -20694.185 -18127.304 -20783.359 445.69063 -327.13626 -687.8228 Loop time of 4.51e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7355 ave 7355 max 7355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186586 ave 186586 max 186586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186586 Ave neighs/atom = 530.07386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 146.47240048370684917 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 -5.647677250447076247 $(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 -5.647677250447076247 5.647677250447076247 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 -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 $(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 -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 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 -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 $(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 -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 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 -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final 0.011386633604850388696 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final 0.011386633604850388696 xz final -0.0067488121171930459327 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.647677250447076247 5.647677250447076247 y final -7.404115880862035759 7.404115880862035759 z final -11.223663117317782323 11.223663117317782323 xy final 0.011386633604850388696 xz final -0.0067488121171930459327 yz final -0.017643168816158183443 remap Changing box ... triclinic box = (-5.6476773 -7.4411365 -11.279781) to (5.6476773 7.4411365 11.279781) with tilt (0.011443567 -0.0067825562 -0.017731385) triclinic box = (-5.6476773 -7.4041159 -11.279781) to (5.6476773 7.4041159 11.279781) with tilt (0.011443567 -0.0067825562 -0.017731385) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011443567 -0.0067825562 -0.017731385) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011386634 -0.0067825562 -0.017731385) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011386634 -0.0067488121 -0.017731385) triclinic box = (-5.6476773 -7.4041159 -11.223663) to (5.6476773 7.4041159 11.223663) with tilt (0.011386634 -0.0067488121 -0.017643169) # 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) = 0.29475378 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021292305 estimated relative force accuracy = 6.4121144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 743 0 -2.8241617 358.48444 267.31605 -1071.04 266.65283 -347.18731 -499.52217 -65.126716 353.79663 263.82043 -1057.0343 263.16589 -342.64724 -492.99005 755 0 -2.8241649 0.29960295 0.64115976 8.0859916 -7.9181054 -10.837469 16.223824 -65.126791 0.29568512 0.63277549 7.9802532 -7.8145625 -10.695751 16.01167 Loop time of 0.263223 on 1 procs for 12 steps with 352 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -65.1267163298104 -65.1267906822516 -65.1267906822516 Force two-norm initial, final = 66.807117 0.83637855 Force max component initial, final = 57.9026 0.57691111 Final line search alpha, max atom move = 3.9996274e-06 2.3074295e-06 Iterations, force evaluations = 12 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.119 | 0.119 | 0.119 | 0.0 | 45.21 Bond | 0.0065066 | 0.0065066 | 0.0065066 | 0.0 | 2.47 Kspace | 0.050977 | 0.050977 | 0.050977 | 0.0 | 19.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078078 | 0.00078078 | 0.00078078 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9595e-05 | 3.9595e-05 | 3.9595e-05 | 0.0 | 0.02 Other | | 0.08591 | | | 32.64 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188856 ave 188856 max 188856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188856 Ave neighs/atom = 536.52273 Ave special neighs/atom = 3.9090909 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) = 0.29477045 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021262633 estimated relative force accuracy = 6.4031788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.023825442 -2.8241649 0.1481138 0.42364861 7.6770713 -7.935642 -10.836856 16.177605 -65.126791 0.14617696 0.41810867 7.5766803 -7.8318697 -10.695145 15.966055 812 0.0018163297 -2.8241671 197.2453 102.99883 -452.77871 131.57501 -276.93014 -302.00816 -65.12684 194.66598 101.65194 -446.85785 129.85444 -273.3088 -298.05888 Loop time of 0.375755 on 1 procs for 57 steps with 352 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -65.1267906876346 -65.1268395762256 -65.1268398784854 Force two-norm initial, final = 5.837105 0.22995357 Force max component initial, final = 0.54942776 0.041885557 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25189 | 0.25189 | 0.25189 | 0.0 | 67.03 Bond | 0.013524 | 0.013524 | 0.013524 | 0.0 | 3.60 Kspace | 0.10798 | 0.10798 | 0.10798 | 0.0 | 28.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006811 | | | 0.18 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188898 ave 188898 max 188898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188898 Ave neighs/atom = 536.64205 Ave special neighs/atom = 3.9090909 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 = (11.2972666791396, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.0151734872105587, 14.8101691646274, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-0.0126933073978643, -0.0280142063486094, 22.4381852773839) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -2.82416705120794 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 11.2972666791396 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 14.8101691646274 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 22.4381852773839 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.0151734872105587 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -0.0126933073978643 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -0.0280142063486094 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -2.82416705120794 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) = 0.29477045 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021262633 estimated relative force accuracy = 6.4031788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:00:08