# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-d7805ad7-0b22-4554-9135-9e6f22eea937-007-6c109cac-bf4b-4133-87e6-147b3a8878f1/TE_770977003873_000-and-SM_232384752957_000-1709929890/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-d7805ad7-0b22-4554-9135-9e6f22eea937-007-6c109cac-bf4b-4133-87e6-147b3a8878f1/TE_770977003873_000-and-SM_232384752957_000-1709929890/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_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to real: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+03 variable _u_energy internal 2.306054801207e+01 variable _u_velocity internal 1.000000000000e-03 variable _u_force internal 2.306054801207e+01 variable _u_torque internal 2.306054801207e+01 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 9.869232667160e-01 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units real neighbor 2.0 bin # Angstroms timestep 1.0 # femtoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1224 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 36 = max dihedrals/atom reading bonds ... 1728 bonds reading angles ... 4536 angles reading dihedrals ... 10800 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 48 = max # of 1-4 neighbors 32 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.054 seconds change_box all triclinic Changing box ... triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 1224 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/cut 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/cut/coul/long 12 12" "kspace_style pppm 1.0e-6" else "pair_style lj/cut/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 1224==0 then "pair_style lj/cut 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/cut/coul/long 12 12" "kspace_style pppm 1.0e-6" else "pair_style lj/cut/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 1224==0 then "pair_style lj/cut 12" "special_bonds lj 0 0 1" elif 1!=0 "pair_style lj/cut/coul/long 12 12" "kspace_style pppm 1.0e-6" else "pair_style lj/cut/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" pair_style lj/cut/coul/long 12 12 kspace_style pppm 1.0e-6 if $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 1224>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 32 = max # of special neighbors special bonds CPU = 0.000 seconds if (${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)&&(1224>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXXGOQLsr/iff.lammps if """ $(is_typelabel(atom,IAY1)) """ then """ mass IAY1 26.981539 """ """ pair_coeff IAY1 IAY1 0.050000000000000 3.741774616189425 """ mass IAY1 26.981539 pair_coeff IAY1 IAY1 0.050000000000000 3.741774616189425 if """ $(is_typelabel(atom,IAY2)) """ then """ mass IAY2 26.981539 """ """ pair_coeff IAY2 IAY2 0.050000000000000 3.741774616189425 """ mass IAY2 26.981539 pair_coeff IAY2 IAY2 0.050000000000000 3.741774616189425 if """ $(is_typelabel(atom,IMY1)) """ then """ mass IMY1 24.305000 """ """ pair_coeff IMY1 IMY1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IHOK)) """ then """ mass IHOK 1.008000 """ """ pair_coeff IHOK IHOK 0.015000000000000 0.966625109182268 """ mass IHOK 1.008000 pair_coeff IHOK IHOK 0.015000000000000 0.966625109182268 if """ $(is_typelabel(atom,IHOY)) """ then """ mass IHOY 1.008000 """ """ pair_coeff IHOY IHOY 0.015000000000000 0.966625109182268 """ mass IHOY 1.008000 pair_coeff IHOY IHOY 0.015000000000000 0.966625109182268 if """ $(is_typelabel(atom,IOY1)) """ then """ mass IOY1 15.999400 """ """ pair_coeff IOY1 IOY1 0.025000000000000 3.118145513491188 """ mass IOY1 15.999400 pair_coeff IOY1 IOY1 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY2)) """ then """ mass IOY2 15.999400 """ """ pair_coeff IOY2 IOY2 0.025000000000000 3.118145513491188 """ mass IOY2 15.999400 pair_coeff IOY2 IOY2 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY3)) """ then """ mass IOY3 15.999400 """ """ pair_coeff IOY3 IOY3 0.025000000000000 3.118145513491188 """ mass IOY3 15.999400 pair_coeff IOY3 IOY3 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY4)) """ then """ mass IOY4 15.999400 """ """ pair_coeff IOY4 IOY4 0.025000000000000 3.118145513491188 """ mass IOY4 15.999400 pair_coeff IOY4 IOY4 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY5)) """ then """ mass IOY5 15.999400 """ """ pair_coeff IOY5 IOY5 0.025000000000000 3.118145513491188 """ mass IOY5 15.999400 pair_coeff IOY5 IOY5 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY6)) """ then """ mass IOY6 15.999400 """ """ pair_coeff IOY6 IOY6 0.025000000000000 3.118145513491188 """ mass IOY6 15.999400 pair_coeff IOY6 IOY6 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY7)) """ then """ mass IOY7 15.999400 """ """ pair_coeff IOY7 IOY7 0.025000000000000 3.118145513491188 """ mass IOY7 15.999400 pair_coeff IOY7 IOY7 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY8)) """ then """ mass IOY8 15.999400 """ """ pair_coeff IOY8 IOY8 0.025000000000000 3.118145513491188 """ mass IOY8 15.999400 pair_coeff IOY8 IOY8 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,IOY9)) """ then """ mass IOY9 15.999400 """ """ pair_coeff IOY9 IOY9 0.025000000000000 3.118145513491188 """ mass IOY9 15.999400 pair_coeff IOY9 IOY9 0.025000000000000 3.118145513491188 if """ $(is_typelabel(atom,ISY1)) """ then """ mass ISY1 28.086000 """ """ pair_coeff ISY1 ISY1 0.050000000000000 3.563594872561357 """ mass ISY1 28.086000 pair_coeff ISY1 ISY1 0.050000000000000 3.563594872561357 if """ $(is_typelabel(atom,ISY2)) """ then """ mass ISY2 28.086000 """ """ pair_coeff ISY2 ISY2 0.050000000000000 3.563594872561357 """ mass ISY2 28.086000 pair_coeff ISY2 ISY2 0.050000000000000 3.563594872561357 if """ $(is_typelabel(atom,IAYT1)) """ then """ mass IAYT1 26.981539 """ """ pair_coeff IAYT1 IAYT1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IAYT2)) """ then """ mass IAYT2 26.981539 """ """ pair_coeff IAYT2 IAYT2 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IK_CM)) """ then """ mass IK_CM 39.102000 """ """ pair_coeff IK_CM IK_CM 0.200000000000000 3.385415128933289 """ if """ $(is_typelabel(atom,IAC1)) """ then """ mass IAC1 26.981530 """ """ pair_coeff IAC1 IAC1 0.500000000000000 4.098134103445561 """ if """ $(is_typelabel(atom,IAC2)) """ then """ mass IAC2 26.981530 """ """ pair_coeff IAC2 IAC2 0.500000000000000 4.098134103445561 """ if """ $(is_typelabel(atom,ISC1)) """ then """ mass ISC1 28.086000 """ """ pair_coeff ISC1 ISC1 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC2)) """ then """ mass ISC2 28.086000 """ """ pair_coeff ISC2 ISC2 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC3)) """ then """ mass ISC3 28.086000 """ """ pair_coeff ISC3 ISC3 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC4)) """ then """ mass ISC4 28.086000 """ """ pair_coeff ISC4 ISC4 0.093000000000000 3.697229680282408 """ if """ $(is_typelabel(atom,ICA_S)) """ then """ mass ICA_S 40.080000 """ """ pair_coeff ICA_S ICA_S 0.280000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,ICA_A)) """ then """ mass ICA_A 40.080000 """ """ pair_coeff ICA_A ICA_A 0.150000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_G)) """ then """ mass ICA_G 40.080000 """ """ pair_coeff ICA_G ICA_G 0.220000000000000 2.761786026235052 """ if """ $(is_typelabel(atom,ISCS)) """ then """ mass ISCS 32.060000 """ """ pair_coeff ISCS ISCS 0.300000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IOCS)) """ then """ mass IOCS 15.999400 """ """ pair_coeff IOCS IOCS 0.120000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IO_SC)) """ then """ mass IO_SC 15.999400 """ """ pair_coeff IO_SC IO_SC 0.155400000000000 3.165541325296254 """ if """ $(is_typelabel(atom,IH_SC)) """ then """ mass IH_SC 1.007970 """ """ pair_coeff IH_SC IH_SC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,ICA_H)) """ then """ mass ICA_H 40.080000 """ """ pair_coeff ICA_H ICA_H 0.130000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_E)) """ then """ mass ICA_E 40.080000 """ """ pair_coeff ICA_E ICA_E 0.240000000000000 3.251780321212238 """ if """ $(is_typelabel(atom,ICA_T)) """ then """ mass ICA_T 40.080000 """ """ pair_coeff ICA_T ICA_T 0.240000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IOC1)) """ then """ mass IOC1 15.999400 """ """ pair_coeff IOC1 IOC1 0.080000000000000 2.806330962142069 """ if """ $(is_typelabel(atom,IOC2)) """ then """ mass IOC2 15.999400 """ """ pair_coeff IOC2 IOC2 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC3)) """ then """ mass IOC3 15.999400 """ """ pair_coeff IOC3 IOC3 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC4)) """ then """ mass IOC4 15.999400 """ """ pair_coeff IOC4 IOC4 0.080000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOC5)) """ then """ mass IOC5 15.999400 """ """ pair_coeff IOC5 IOC5 0.120000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC6)) """ then """ mass IOC6 15.999400 """ """ pair_coeff IOC6 IOC6 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC7)) """ then """ mass IOC7 15.999400 """ """ pair_coeff IOC7 IOC7 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC8)) """ then """ mass IOC8 15.999400 """ """ pair_coeff IOC8 IOC8 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC9)) """ then """ mass IOC9 15.999400 """ """ pair_coeff IOC9 IOC9 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC10)) """ then """ mass IOC10 15.999400 """ """ pair_coeff IOC10 IOC10 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC11)) """ then """ mass IOC11 15.999400 """ """ pair_coeff IOC11 IOC11 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC12)) """ then """ mass IOC12 15.999400 """ """ pair_coeff IOC12 IOC12 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC13)) """ then """ mass IOC13 15.999400 """ """ pair_coeff IOC13 IOC13 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC14)) """ then """ mass IOC14 15.999400 """ """ pair_coeff IOC14 IOC14 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IS_AN)) """ then """ mass IS_AN 32.080000 """ """ pair_coeff IS_AN IS_AN 0.450000000000000 3.586758239233006 """ if """ $(is_typelabel(atom,IO2_SC)) """ then """ mass IO2_SC 15.999400 """ """ pair_coeff IO2_SC IO2_SC 0.080000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IHOC)) """ then """ mass IHOC 1.007970 """ """ pair_coeff IHOC IHOC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IH1O)) """ then """ mass IH1O 1.007970 """ """ pair_coeff IH1O IH1O 0.008000000000000 0.968406906618549 """ if """ $(is_typelabel(atom,IOC23)) """ then """ mass IOC23 15.999400 """ """ pair_coeff IOC23 IOC23 0.054000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC24)) """ then """ mass IOC24 15.999400 """ """ pair_coeff IOC24 IOC24 0.122000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IPAP)) """ then """ mass IPAP 30.973800 """ """ pair_coeff IPAP IPAP 0.280000000000000 3.830864488003459 """ if """ $(is_typelabel(atom,IOAP1)) """ then """ mass IOAP1 15.999400 """ """ pair_coeff IOAP1 IOAP1 0.070000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOAP2)) """ then """ mass IOAP2 15.999400 """ """ pair_coeff IOAP2 IOAP2 0.080000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IHOP)) """ then """ mass IHOP 1.008000 """ """ pair_coeff IHOP IHOP 0.000000000000000 0.000178179743628 """ if """ $(is_typelabel(atom,ICPEO)) """ then """ mass ICPEO 12.011150 """ """ pair_coeff ICPEO ICPEO 0.068000000000000 3.723956641826618 """ if """ $(is_typelabel(atom,IHPEO)) """ then """ mass IHPEO 1.007970 """ """ pair_coeff IHPEO IHPEO 0.031000000000000 2.227246795350848 """ if """ $(is_typelabel(atom,IOPEO)) """ then """ mass IOPEO 15.999400 """ """ pair_coeff IOPEO IOPEO 0.300000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ST)) """ then """ mass ST 32.060000 """ """ pair_coeff ST ST 0.450000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,IMO1)) """ then """ mass IMO1 95.950000 """ """ pair_coeff IMO1 IMO1 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,IMO2)) """ then """ mass IMO2 95.950000 """ """ pair_coeff IMO2 IMO2 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,ISM1)) """ then """ mass ISM1 32.080000 """ """ pair_coeff ISM1 ISM1 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM2)) """ then """ mass ISM2 32.080000 """ """ pair_coeff ISM2 ISM2 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM3)) """ then """ mass ISM3 32.080000 """ """ pair_coeff ISM3 ISM3 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM4)) """ then """ mass ISM4 32.080000 """ """ pair_coeff ISM4 ISM4 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IAG)) """ then """ mass IAG 107.868200 """ """ pair_coeff IAG IAG 4.560000000000000 2.632605712104703 """ if """ $(is_typelabel(atom,IAL)) """ then """ mass IAL 26.981539 """ """ pair_coeff IAL IAL 4.020000000000000 2.605878750560492 """ if """ $(is_typelabel(atom,IAU)) """ then """ mass IAU 196.966500 """ """ pair_coeff IAU IAU 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUL)) """ then """ mass AUL 196.966500 """ """ pair_coeff AUL AUL 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUS)) """ then """ mass AUS 196.966500 """ """ pair_coeff AUS AUS 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUD)) """ then """ mass AUD 196.966500 """ """ pair_coeff AUD AUD 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,ICU)) """ then """ mass ICU 63.546000 """ """ pair_coeff ICU ICU 4.720000000000000 2.330591046655128 """ if """ $(is_typelabel(atom,INI)) """ then """ mass INI 58.693400 """ """ pair_coeff INI INI 5.650000000000000 2.273573528694146 """ if """ $(is_typelabel(atom,IPB)) """ then """ mass IPB 207.200000 """ """ pair_coeff IPB IPB 2.930000000000000 3.176053930170310 """ if """ $(is_typelabel(atom,IPD)) """ then """ mass IPD 106.420000 """ """ pair_coeff IPD IPD 6.150000000000000 2.511443486437616 """ if """ $(is_typelabel(atom,IPT)) """ then """ mass IPT 195.084000 """ """ pair_coeff IPT IPT 7.800000000000000 2.534606853109266 """ if """ $(is_typelabel(atom,IAC)) """ then """ mass IAC 227.000000 """ """ pair_coeff IAC IAC 6.510000000000000 3.423723773813324 """ if """ $(is_typelabel(atom,ICA)) """ then """ mass ICA 40.078000 """ """ pair_coeff ICA ICA 3.360000000000000 3.585867340514866 """ if """ $(is_typelabel(atom,ICE)) """ then """ mass ICE 140.116000 """ """ pair_coeff ICE ICE 6.380000000000000 3.326615813536027 """ if """ $(is_typelabel(atom,IES)) """ then """ mass IES 252.000000 """ """ pair_coeff IES IES 2.880000000000000 3.682084402074022 """ if """ $(is_typelabel(atom,IIR)) """ then """ mass IIR 192.217000 """ """ pair_coeff IIR IIR 9.199999999999999 2.481152930020845 """ if """ $(is_typelabel(atom,IFE)) """ then """ mass IFE 55.847000 """ """ pair_coeff IFE IFE 6.000000000000000 2.307427679983479 """ if """ $(is_typelabel(atom,IRH)) """ then """ mass IRH 102.905500 """ """ pair_coeff IRH IRH 7.840000000000000 2.456207765912915 """ if """ $(is_typelabel(atom,ISR)) """ then """ mass ISR 87.620000 """ """ pair_coeff ISR ISR 3.400000000000000 3.901245486736545 """ if """ $(is_typelabel(atom,ITH)) """ then """ mass ITH 232.037700 """ """ pair_coeff ITH ITH 8.470000000000001 3.281179978910870 """ if """ $(is_typelabel(atom,IYB)) """ then """ mass IYB 173.045000 """ """ pair_coeff IYB IYB 2.710000000000000 3.511922746909218 """ if """ $(is_typelabel(atom,ALO1)) """ then """ mass ALO1 26.981539 """ """ pair_coeff ALO1 ALO1 0.100000000000000 1.657071615741031 """ if """ $(is_typelabel(atom,OAL1)) """ then """ mass OAL1 15.999400 """ """ pair_coeff OAL1 OAL1 0.090000000000000 3.153781462216801 """ if """ $(is_typelabel(atom,CRO1)) """ then """ mass CRO1 51.996000 """ """ pair_coeff CRO1 CRO1 0.200000000000000 1.719434526010855 """ if """ $(is_typelabel(atom,OCR1)) """ then """ mass OCR1 15.999400 """ """ pair_coeff OCR1 OCR1 0.200000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,FEO1)) """ then """ mass FEO1 55.847000 """ """ pair_coeff FEO1 FEO1 0.200000000000000 1.808524397824889 """ if """ $(is_typelabel(atom,OFE1)) """ then """ mass OFE1 15.999400 """ """ pair_coeff OFE1 OFE1 0.200000000000000 3.100327539128381 """ if """ $(is_typelabel(atom,CAO1)) """ then """ mass CAO1 40.080000 """ """ pair_coeff CAO1 CAO1 0.300000000000000 2.583606282606984 """ if """ $(is_typelabel(atom,OCA1)) """ then """ mass OCA1 15.999400 """ """ pair_coeff OCA1 OCA1 0.250000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,MGO1)) """ then """ mass MGO1 24.305000 """ """ pair_coeff MGO1 MGO1 0.400000000000000 1.692707564466644 """ if """ $(is_typelabel(atom,OMG1)) """ then """ mass OMG1 15.999400 """ """ pair_coeff OMG1 OMG1 0.300000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,NIO1)) """ then """ mass NIO1 58.710000 """ """ pair_coeff NIO1 NIO1 0.350000000000000 1.665980602922434 """ if """ $(is_typelabel(atom,ONI1)) """ then """ mass ONI1 15.999400 """ """ pair_coeff ONI1 ONI1 0.400000000000000 2.957783744225926 """ if """ $(is_typelabel(atom,CAO2)) """ then """ mass CAO2 40.080000 """ """ pair_coeff CAO2 CAO2 0.200000000000000 2.637060205695404 """ if """ $(is_typelabel(atom,OCA2)) """ then """ mass OCA2 15.999400 """ """ pair_coeff OCA2 OCA2 0.250000000000000 3.198326398123818 """ if """ $(is_typelabel(atom,NIO2)) """ then """ mass NIO2 58.710000 """ """ pair_coeff NIO2 NIO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,ONI2)) """ then """ mass ONI2 15.999400 """ """ pair_coeff ONI2 ONI2 0.250000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,MGO2)) """ then """ mass MGO2 24.305000 """ """ pair_coeff MGO2 MGO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,OMG2)) """ then """ mass OMG2 15.999400 """ """ pair_coeff OMG2 OMG2 0.250000000000000 3.127054500672591 """ if """ $(is_typelabel(atom,ICG1)) """ then """ mass ICG1 10.011150 """ """ pair_coeff ICG1 ICG1 0.069000000000000 3.429960064840306 """ if """ $(is_typelabel(atom,ICGE)) """ then """ mass ICGE 1.000000 """ """ pair_coeff ICGE ICGE 0.000000000000000 0.001781797436281 """ if """ $(is_typelabel(atom,IW1)) """ then """ mass IW1 183.840000 """ """ pair_coeff IW1 IW1 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,IW2)) """ then """ mass IW2 183.840000 """ """ pair_coeff IW2 IW2 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,ISW1)) """ then """ mass ISW1 32.060000 """ """ pair_coeff ISW1 ISW1 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW2)) """ then """ mass ISW2 32.060000 """ """ pair_coeff ISW2 ISW2 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW3)) """ then """ mass ISW3 32.060000 """ """ pair_coeff ISW3 ISW3 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW4)) """ then """ mass ISW4 32.060000 """ """ pair_coeff ISW4 ISW4 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,LI)) """ then """ mass LI 6.941000 """ """ pair_coeff LI LI 0.035000000000000 1.541254782382787 """ if """ $(is_typelabel(atom,COO)) """ then """ mass COO 58.933200 """ """ pair_coeff COO COO 0.040000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,OCO1)) """ then """ mass OCO1 15.999400 """ """ pair_coeff OCO1 OCO1 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,OCO2)) """ then """ mass OCO2 15.999400 """ """ pair_coeff OCO2 OCO2 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,H2G)) """ then """ mass H2G 2.016000 """ """ pair_coeff H2G H2G 0.015300000000000 2.599642459533510 """ if """ $(is_typelabel(atom,N2G)) """ then """ mass N2G 28.014000 """ """ pair_coeff N2G N2G 0.079700000000000 3.219707967359186 """ if """ $(is_typelabel(atom,O2G)) """ then """ mass O2G 31.998800 """ """ pair_coeff O2G O2G 0.104700000000000 2.937293073708699 """ if """ $(is_typelabel(bond,IAY1-IOY4)) """ then """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 if """ $(is_typelabel(bond,IOY4-IAY1)) """ then """ bond_coeff IOY4-IAY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY5)) """ then """ bond_coeff IAY1-IOY5 430.000000000000000 2.023400000000000 """ bond_coeff IAY1-IOY5 430.000000000000000 2.023400000000000 if """ $(is_typelabel(bond,IOY5-IAY1)) """ then """ bond_coeff IOY5-IAY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY1-IOY6)) """ then """ bond_coeff IAY1-IOY6 430.000000000000000 2.017000000000000 """ bond_coeff IAY1-IOY6 430.000000000000000 2.017000000000000 if """ $(is_typelabel(bond,IOY6-IAY1)) """ then """ bond_coeff IOY6-IAY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAY1-IOY7)) """ then """ bond_coeff IAY1-IOY7 430.000000000000000 2.021200000000000 """ bond_coeff IAY1-IOY7 430.000000000000000 2.021200000000000 if """ $(is_typelabel(bond,IOY7-IAY1)) """ then """ bond_coeff IOY7-IAY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY8)) """ then """ bond_coeff IAY1-IOY8 430.000000000000000 2.043300000000000 """ bond_coeff IAY1-IOY8 430.000000000000000 2.043300000000000 if """ $(is_typelabel(bond,IOY8-IAY1)) """ then """ bond_coeff IOY8-IAY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY1-IOY9)) """ then """ bond_coeff IAY1-IOY9 430.000000000000000 2.012800000000000 """ bond_coeff IAY1-IOY9 430.000000000000000 2.012800000000000 if """ $(is_typelabel(bond,IOY9-IAY1)) """ then """ bond_coeff IOY9-IAY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IMY1-IOY4)) """ then """ bond_coeff IMY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IMY1)) """ then """ bond_coeff IOY4-IMY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY5)) """ then """ bond_coeff IMY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IMY1)) """ then """ bond_coeff IOY5-IMY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IMY1-IOY6)) """ then """ bond_coeff IMY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IMY1)) """ then """ bond_coeff IOY6-IMY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IMY1-IOY7)) """ then """ bond_coeff IMY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IMY1)) """ then """ bond_coeff IOY7-IMY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY8)) """ then """ bond_coeff IMY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IMY1)) """ then """ bond_coeff IOY8-IMY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IMY1-IOY9)) """ then """ bond_coeff IMY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IMY1)) """ then """ bond_coeff IOY9-IMY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY1)) """ then """ bond_coeff IAYT1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT1)) """ then """ bond_coeff IOY1-IAYT1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY2)) """ then """ bond_coeff IAYT1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT1)) """ then """ bond_coeff IOY2-IAYT1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY3)) """ then """ bond_coeff IAYT1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT1)) """ then """ bond_coeff IOY3-IAYT1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY4)) """ then """ bond_coeff IAYT1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-IAYT1)) """ then """ bond_coeff IOY4-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY7)) """ then """ bond_coeff IAYT1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-IAYT1)) """ then """ bond_coeff IOY7-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOC24)) """ then """ bond_coeff IAYT1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT1)) """ then """ bond_coeff IOC24-IAYT1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IAY2-IOY4)) """ then """ bond_coeff IAY2-IOY4 430.000000000000000 2.021200000000000 """ bond_coeff IAY2-IOY4 430.000000000000000 2.021200000000000 if """ $(is_typelabel(bond,IOY4-IAY2)) """ then """ bond_coeff IOY4-IAY2 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY5)) """ then """ bond_coeff IAY2-IOY5 430.000000000000000 2.043300000000000 """ bond_coeff IAY2-IOY5 430.000000000000000 2.043300000000000 if """ $(is_typelabel(bond,IOY5-IAY2)) """ then """ bond_coeff IOY5-IAY2 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY2-IOY6)) """ then """ bond_coeff IAY2-IOY6 430.000000000000000 2.012800000000000 """ bond_coeff IAY2-IOY6 430.000000000000000 2.012800000000000 if """ $(is_typelabel(bond,IOY6-IAY2)) """ then """ bond_coeff IOY6-IAY2 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAY2-IOY7)) """ then """ bond_coeff IAY2-IOY7 430.000000000000000 2.041200000000000 """ bond_coeff IAY2-IOY7 430.000000000000000 2.041200000000000 if """ $(is_typelabel(bond,IOY7-IAY2)) """ then """ bond_coeff IOY7-IAY2 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY8)) """ then """ bond_coeff IAY2-IOY8 430.000000000000000 2.023400000000000 """ bond_coeff IAY2-IOY8 430.000000000000000 2.023400000000000 if """ $(is_typelabel(bond,IOY8-IAY2)) """ then """ bond_coeff IOY8-IAY2 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY2-IOY9)) """ then """ bond_coeff IAY2-IOY9 430.000000000000000 2.017000000000000 """ bond_coeff IAY2-IOY9 430.000000000000000 2.017000000000000 if """ $(is_typelabel(bond,IOY9-IAY2)) """ then """ bond_coeff IOY9-IAY2 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY1)) """ then """ bond_coeff IAYT2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT2)) """ then """ bond_coeff IOY1-IAYT2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY2)) """ then """ bond_coeff IAYT2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT2)) """ then """ bond_coeff IOY2-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY3)) """ then """ bond_coeff IAYT2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT2)) """ then """ bond_coeff IOY3-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY5)) """ then """ bond_coeff IAYT2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-IAYT2)) """ then """ bond_coeff IOY5-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY8)) """ then """ bond_coeff IAYT2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-IAYT2)) """ then """ bond_coeff IOY8-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOC24)) """ then """ bond_coeff IAYT2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT2)) """ then """ bond_coeff IOC24-IAYT2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY1)) """ then """ bond_coeff ISY1-IOY1 430.000000000000000 1.726200000000000 """ bond_coeff ISY1-IOY1 430.000000000000000 1.726200000000000 if """ $(is_typelabel(bond,IOY1-ISY1)) """ then """ bond_coeff IOY1-ISY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,ISY1-IOY2)) """ then """ bond_coeff ISY1-IOY2 430.000000000000000 1.716700000000000 """ bond_coeff ISY1-IOY2 430.000000000000000 1.716700000000000 if """ $(is_typelabel(bond,IOY2-ISY1)) """ then """ bond_coeff IOY2-ISY1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,ISY1-IOY3)) """ then """ bond_coeff ISY1-IOY3 430.000000000000000 1.743000000000000 """ bond_coeff ISY1-IOY3 430.000000000000000 1.743000000000000 if """ $(is_typelabel(bond,IOY3-ISY1)) """ then """ bond_coeff IOY3-ISY1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY4)) """ then """ bond_coeff ISY1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-ISY1)) """ then """ bond_coeff IOY4-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOY7)) """ then """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 if """ $(is_typelabel(bond,IOY7-ISY1)) """ then """ bond_coeff IOY7-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOC24)) """ then """ bond_coeff ISY1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY1)) """ then """ bond_coeff IOC24-ISY1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY1)) """ then """ bond_coeff ISY2-IOY1 430.000000000000000 1.728300000000000 """ bond_coeff ISY2-IOY1 430.000000000000000 1.728300000000000 if """ $(is_typelabel(bond,IOY1-ISY2)) """ then """ bond_coeff IOY1-ISY2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,ISY2-IOY2)) """ then """ bond_coeff ISY2-IOY2 430.000000000000000 1.723000000000000 """ bond_coeff ISY2-IOY2 430.000000000000000 1.723000000000000 if """ $(is_typelabel(bond,IOY2-ISY2)) """ then """ bond_coeff IOY2-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY3)) """ then """ bond_coeff ISY2-IOY3 430.000000000000000 1.723000000000000 """ bond_coeff ISY2-IOY3 430.000000000000000 1.723000000000000 if """ $(is_typelabel(bond,IOY3-ISY2)) """ then """ bond_coeff IOY3-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY5)) """ then """ bond_coeff ISY2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-ISY2)) """ then """ bond_coeff IOY5-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOY8)) """ then """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 if """ $(is_typelabel(bond,IOY8-ISY2)) """ then """ bond_coeff IOY8-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOC24)) """ then """ bond_coeff ISY2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY2)) """ then """ bond_coeff IOC24-ISY2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOK)) """ then """ bond_coeff IOY1-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY1)) """ then """ bond_coeff IHOK-IOY1 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOK)) """ then """ bond_coeff IOY4-IHOK 495.000000000000000 0.929000000000000 """ bond_coeff IOY4-IHOK 495.000000000000000 0.929000000000000 if """ $(is_typelabel(bond,IHOK-IOY4)) """ then """ bond_coeff IHOK-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOY)) """ then """ bond_coeff IOY4-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY4)) """ then """ bond_coeff IHOY-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY5-IHOK)) """ then """ bond_coeff IOY5-IHOK 495.000000000000000 0.929000000000000 """ bond_coeff IOY5-IHOK 495.000000000000000 0.929000000000000 if """ $(is_typelabel(bond,IHOK-IOY5)) """ then """ bond_coeff IHOK-IOY5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOK)) """ then """ bond_coeff IOY6-IHOK 495.000000000000000 0.929000000000000 """ bond_coeff IOY6-IHOK 495.000000000000000 0.929000000000000 if """ $(is_typelabel(bond,IHOK-IOY6)) """ then """ bond_coeff IHOK-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOY)) """ then """ bond_coeff IOY6-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY6)) """ then """ bond_coeff IHOY-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOY)) """ then """ bond_coeff IOY7-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY7)) """ then """ bond_coeff IHOY-IOY7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOY)) """ then """ bond_coeff IOY9-IHOY 495.000000000000000 0.929000000000000 """ bond_coeff IOY9-IHOY 495.000000000000000 0.929000000000000 if """ $(is_typelabel(bond,IHOY-IOY9)) """ then """ bond_coeff IHOY-IOY9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC23)) """ then """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-ISC4)) """ then """ bond_coeff IOC23-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC24)) """ then """ bond_coeff ISC4-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISC4)) """ then """ bond_coeff IOC24-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-IHOY)) """ then """ bond_coeff IOC23-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC23)) """ then """ bond_coeff IHOY-IOC23 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOC24-IHOY)) """ then """ bond_coeff IOC24-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC24)) """ then """ bond_coeff IHOY-IOC24 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOK)) """ then """ bond_coeff IOY2-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY2)) """ then """ bond_coeff IHOK-IOY2 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOK)) """ then """ bond_coeff IOY3-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY3)) """ then """ bond_coeff IHOK-IOY3 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY8-IHOK)) """ then """ bond_coeff IOY8-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY8)) """ then """ bond_coeff IHOK-IOY8 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOK)) """ then """ bond_coeff IOY7-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY7)) """ then """ bond_coeff IHOK-IOY7 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOK)) """ then """ bond_coeff IOY9-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY9)) """ then """ bond_coeff IHOK-IOY9 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOY)) """ then """ bond_coeff IOY1-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY1)) """ then """ bond_coeff IHOY-IOY1 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOY)) """ then """ bond_coeff IOY2-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY2)) """ then """ bond_coeff IHOY-IOY2 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOY)) """ then """ bond_coeff IOY3-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY3)) """ then """ bond_coeff IHOY-IOY3 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,ISC1-IOC1)) """ then """ bond_coeff ISC1-IOC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC1-ISC1)) """ then """ bond_coeff IOC1-ISC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC12)) """ then """ bond_coeff ISC2-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC2)) """ then """ bond_coeff IOC12-ISC2 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC13)) """ then """ bond_coeff ISC2-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC2)) """ then """ bond_coeff IOC13-ISC2 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC14)) """ then """ bond_coeff ISC2-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC2)) """ then """ bond_coeff IOC14-ISC2 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC12)) """ then """ bond_coeff ISC3-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC3)) """ then """ bond_coeff IOC12-ISC3 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC13)) """ then """ bond_coeff ISC3-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC3)) """ then """ bond_coeff IOC13-ISC3 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC14)) """ then """ bond_coeff ISC3-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC3)) """ then """ bond_coeff IOC14-ISC3 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IS_AN-IOC11)) """ then """ bond_coeff IS_AN-IOC11 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IOC11-IS_AN)) """ then """ bond_coeff IOC11-IS_AN 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC3)) """ then """ bond_coeff IAC1-IOC3 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IOC3-IAC1)) """ then """ bond_coeff IOC3-IAC1 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC4)) """ then """ bond_coeff IAC1-IOC4 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IOC4-IAC1)) """ then """ bond_coeff IOC4-IAC1 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC5)) """ then """ bond_coeff IAC2-IOC5 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC5-IAC2)) """ then """ bond_coeff IOC5-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC6)) """ then """ bond_coeff IAC2-IOC6 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC6-IAC2)) """ then """ bond_coeff IOC6-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC7)) """ then """ bond_coeff IAC2-IOC7 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC7-IAC2)) """ then """ bond_coeff IOC7-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC8)) """ then """ bond_coeff IAC2-IOC8 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC8-IAC2)) """ then """ bond_coeff IOC8-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC9)) """ then """ bond_coeff IAC2-IOC9 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC9-IAC2)) """ then """ bond_coeff IOC9-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC10)) """ then """ bond_coeff IAC2-IOC10 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC10-IAC2)) """ then """ bond_coeff IOC10-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC4-IHOC)) """ then """ bond_coeff IOC4-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC4)) """ then """ bond_coeff IHOC-IOC4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC5-IHOC)) """ then """ bond_coeff IOC5-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC5)) """ then """ bond_coeff IHOC-IOC5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC6-IHOC)) """ then """ bond_coeff IOC6-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC6)) """ then """ bond_coeff IHOC-IOC6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC7-IHOC)) """ then """ bond_coeff IOC7-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC7)) """ then """ bond_coeff IHOC-IOC7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC8-IHOC)) """ then """ bond_coeff IOC8-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC8)) """ then """ bond_coeff IHOC-IOC8 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC9-IHOC)) """ then """ bond_coeff IOC9-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC9)) """ then """ bond_coeff IHOC-IOC9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC10-IHOC)) """ then """ bond_coeff IOC10-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC10)) """ then """ bond_coeff IHOC-IOC10 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC14-IHOY)) """ then """ bond_coeff IOC14-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC14)) """ then """ bond_coeff IHOY-IOC14 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IPAP-IOAP1)) """ then """ bond_coeff IPAP-IOAP1 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IPAP)) """ then """ bond_coeff IOAP1-IPAP 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IHOP)) """ then """ bond_coeff IOAP1-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP1)) """ then """ bond_coeff IHOP-IOAP1 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IOAP2-IHOP)) """ then """ bond_coeff IOAP2-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP2)) """ then """ bond_coeff IHOP-IOAP2 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,ICPEO-IOPEO)) """ then """ bond_coeff ICPEO-IOPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,IOPEO-ICPEO)) """ then """ bond_coeff IOPEO-ICPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,ICPEO-ICPEO)) """ then """ bond_coeff ICPEO-ICPEO 322.715800000000002 1.526000000000000 """ if """ $(is_typelabel(bond,ICPEO-IHPEO)) """ then """ bond_coeff ICPEO-IHPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,IHPEO-ICPEO)) """ then """ bond_coeff IHPEO-ICPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,ISCS-IOCS)) """ then """ bond_coeff ISCS-IOCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IOCS-ISCS)) """ then """ bond_coeff IOCS-ISCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IO_SC-IH_SC)) """ then """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IH_SC-IO_SC)) """ then """ bond_coeff IH_SC-IO_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IO2_SC-IH1O)) """ then """ bond_coeff IO2_SC-IH1O 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IH1O-IO2_SC)) """ then """ bond_coeff IH1O-IO2_SC 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IOC12-IHOY)) """ then """ bond_coeff IOC12-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC12)) """ then """ bond_coeff IHOY-IOC12 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO1)) """ then """ bond_coeff ISM1-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM1)) """ then """ bond_coeff IMO1-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO1)) """ then """ bond_coeff ISM2-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM2)) """ then """ bond_coeff IMO1-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO1)) """ then """ bond_coeff ISM3-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM3)) """ then """ bond_coeff IMO1-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO1)) """ then """ bond_coeff ISM4-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM4)) """ then """ bond_coeff IMO1-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO2)) """ then """ bond_coeff ISM1-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM1)) """ then """ bond_coeff IMO2-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO2)) """ then """ bond_coeff ISM2-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM2)) """ then """ bond_coeff IMO2-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO2)) """ then """ bond_coeff ISM3-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM3)) """ then """ bond_coeff IMO2-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO2)) """ then """ bond_coeff ISM4-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM4)) """ then """ bond_coeff IMO2-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,OCA2-IHOP)) """ then """ bond_coeff OCA2-IHOP 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,IHOP-OCA2)) """ then """ bond_coeff IHOP-OCA2 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,OMG2-IHOP)) """ then """ bond_coeff OMG2-IHOP 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,IHOP-OMG2)) """ then """ bond_coeff IHOP-OMG2 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,ONI2-IHOP)) """ then """ bond_coeff ONI2-IHOP 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,IHOP-ONI2)) """ then """ bond_coeff IHOP-ONI2 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,ICG1-ICG1)) """ then """ bond_coeff ICG1-ICG1 280.000000000000000 1.400000000000000 """ if """ $(is_typelabel(bond,ICG1-ICGE)) """ then """ bond_coeff ICG1-ICGE 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ICGE-ICG1)) """ then """ bond_coeff ICGE-ICG1 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ISW1-IW1)) """ then """ bond_coeff ISW1-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW1)) """ then """ bond_coeff IW1-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW1)) """ then """ bond_coeff ISW2-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW2)) """ then """ bond_coeff IW1-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW1)) """ then """ bond_coeff ISW3-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW3)) """ then """ bond_coeff IW1-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW1)) """ then """ bond_coeff ISW4-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW4)) """ then """ bond_coeff IW1-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW1-IW2)) """ then """ bond_coeff ISW1-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW1)) """ then """ bond_coeff IW2-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW2)) """ then """ bond_coeff ISW2-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW2)) """ then """ bond_coeff IW2-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW2)) """ then """ bond_coeff ISW3-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW3)) """ then """ bond_coeff IW2-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW2)) """ then """ bond_coeff ISW4-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW4)) """ then """ bond_coeff IW2-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,H2G-H2G)) """ then """ bond_coeff H2G-H2G 350.000000000000000 0.741400000000000 """ if """ $(is_typelabel(bond,N2G-N2G)) """ then """ bond_coeff N2G-N2G 1595.000000000000000 1.097700000000000 """ if """ $(is_typelabel(bond,O2G-O2G)) """ then """ bond_coeff O2G-O2G 820.200000000000045 1.207400000000000 """ if """ $(is_typelabel(bond,COO-OCO1)) """ then """ bond_coeff COO-OCO1 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO1-COO)) """ then """ bond_coeff OCO1-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,COO-OCO2)) """ then """ bond_coeff COO-OCO2 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO2-COO)) """ then """ bond_coeff OCO2-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(angle,IAU-ST-AUL)) """ then """ angle_coeff IAU-ST-AUL 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-IAU)) """ then """ angle_coeff AUL-ST-IAU 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ST-AUL-ST)) """ then """ angle_coeff ST-AUL-ST 110.000000000000000 172.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-AUL)) """ then """ angle_coeff AUL-ST-AUL 110.000000000000000 100.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY1)) """ then """ angle_coeff ISY1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-ISY1)) """ then """ angle_coeff IAY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IMY1)) """ then """ angle_coeff ISY1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-ISY1)) """ then """ angle_coeff IMY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY2)) """ then """ angle_coeff ISY1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-ISY1)) """ then """ angle_coeff IAY2-IOY4-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY1)) """ then """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY1-IOY7-ISY1)) """ then """ angle_coeff IAY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IMY1)) """ then """ angle_coeff ISY1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-ISY1)) """ then """ angle_coeff IMY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY2)) """ then """ angle_coeff ISY1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ angle_coeff ISY1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY7-ISY1)) """ then """ angle_coeff IAY2-IOY7-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY1)) """ then """ angle_coeff IAYT1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAYT1)) """ then """ angle_coeff IAY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IMY1)) """ then """ angle_coeff IAYT1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAYT1)) """ then """ angle_coeff IMY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY2)) """ then """ angle_coeff IAYT1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAYT1)) """ then """ angle_coeff IAY2-IOY4-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY1)) """ then """ angle_coeff IAYT1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAYT1)) """ then """ angle_coeff IAY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IMY1)) """ then """ angle_coeff IAYT1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAYT1)) """ then """ angle_coeff IMY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY2)) """ then """ angle_coeff IAYT1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAYT1)) """ then """ angle_coeff IAY2-IOY7-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY1)) """ then """ angle_coeff ISY2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-ISY2)) """ then """ angle_coeff IAY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IMY1)) """ then """ angle_coeff ISY2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-ISY2)) """ then """ angle_coeff IMY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY2)) """ then """ angle_coeff ISY2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-ISY2)) """ then """ angle_coeff IAY2-IOY5-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY1)) """ then """ angle_coeff ISY2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ angle_coeff ISY2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY1-IOY8-ISY2)) """ then """ angle_coeff IAY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IMY1)) """ then """ angle_coeff ISY2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-ISY2)) """ then """ angle_coeff IMY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY2)) """ then """ angle_coeff ISY2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff ISY2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY8-ISY2)) """ then """ angle_coeff IAY2-IOY8-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY1)) """ then """ angle_coeff IAYT2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAYT2)) """ then """ angle_coeff IAY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IMY1)) """ then """ angle_coeff IAYT2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAYT2)) """ then """ angle_coeff IMY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY2)) """ then """ angle_coeff IAYT2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAYT2)) """ then """ angle_coeff IAY2-IOY5-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY1)) """ then """ angle_coeff IAYT2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAYT2)) """ then """ angle_coeff IAY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IMY1)) """ then """ angle_coeff IAYT2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAYT2)) """ then """ angle_coeff IMY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY2)) """ then """ angle_coeff IAYT2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAYT2)) """ then """ angle_coeff IAY2-IOY8-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAY2)) """ then """ angle_coeff IAY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IAY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY4-IAY1)) """ then """ angle_coeff IAY2-IOY4-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAY2)) """ then """ angle_coeff IAY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IAY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY5-IAY1)) """ then """ angle_coeff IAY2-IOY5-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IAY2)) """ then """ angle_coeff IAY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IAY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY6-IAY1)) """ then """ angle_coeff IAY2-IOY6-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAY2)) """ then """ angle_coeff IAY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IAY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY7-IAY1)) """ then """ angle_coeff IAY2-IOY7-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAY2)) """ then """ angle_coeff IAY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IAY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY8-IAY1)) """ then """ angle_coeff IAY2-IOY8-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IAY2)) """ then """ angle_coeff IAY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IAY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY9-IAY1)) """ then """ angle_coeff IAY2-IOY9-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAY2)) """ then """ angle_coeff IMY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IMY1)) """ then """ angle_coeff IAY2-IOY4-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAY2)) """ then """ angle_coeff IMY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IMY1)) """ then """ angle_coeff IAY2-IOY5-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IAY2)) """ then """ angle_coeff IMY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IMY1)) """ then """ angle_coeff IAY2-IOY6-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAY2)) """ then """ angle_coeff IMY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IMY1)) """ then """ angle_coeff IAY2-IOY7-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAY2)) """ then """ angle_coeff IMY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IMY1)) """ then """ angle_coeff IAY2-IOY8-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IAY2)) """ then """ angle_coeff IMY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IMY1)) """ then """ angle_coeff IAY2-IOY9-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-ISY2)) """ then """ angle_coeff ISY1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ angle_coeff ISY1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,ISY2-IOY1-ISY1)) """ then """ angle_coeff ISY2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-ISY2)) """ then """ angle_coeff ISY1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ angle_coeff ISY1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,ISY2-IOY2-ISY1)) """ then """ angle_coeff ISY2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-ISY2)) """ then """ angle_coeff ISY1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ angle_coeff ISY1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,ISY2-IOY3-ISY1)) """ then """ angle_coeff ISY2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY1-ISY2)) """ then """ angle_coeff IAYT1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IAYT1)) """ then """ angle_coeff ISY2-IOY1-IAYT1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY2-ISY2)) """ then """ angle_coeff IAYT1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IAYT1)) """ then """ angle_coeff ISY2-IOY2-IAYT1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY3-ISY2)) """ then """ angle_coeff IAYT1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IAYT1)) """ then """ angle_coeff ISY2-IOY3-IAYT1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY1-ISY1)) """ then """ angle_coeff IAYT2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IAYT2)) """ then """ angle_coeff ISY1-IOY1-IAYT2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-ISY1)) """ then """ angle_coeff IAYT2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IAYT2)) """ then """ angle_coeff ISY1-IOY2-IAYT2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY3-ISY1)) """ then """ angle_coeff IAYT2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IAYT2)) """ then """ angle_coeff ISY1-IOY3-IAYT2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY2)) """ then """ angle_coeff IOY1-ISY1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY1-ISY1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY2-ISY1-IOY1)) """ then """ angle_coeff IOY2-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY3)) """ then """ angle_coeff IOY2-ISY1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY2-ISY1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY3-ISY1-IOY2)) """ then """ angle_coeff IOY3-ISY1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY1)) """ then """ angle_coeff IOY3-ISY1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY3-ISY1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY1-ISY1-IOY3)) """ then """ angle_coeff IOY1-ISY1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY4)) """ then """ angle_coeff IOY1-ISY1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY1)) """ then """ angle_coeff IOY4-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY4)) """ then """ angle_coeff IOY2-ISY1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY2)) """ then """ angle_coeff IOY4-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY4)) """ then """ angle_coeff IOY3-ISY1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY3)) """ then """ angle_coeff IOY4-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY7)) """ then """ angle_coeff IOY1-ISY1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY1-ISY1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-ISY1-IOY1)) """ then """ angle_coeff IOY7-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY7)) """ then """ angle_coeff IOY2-ISY1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY2-ISY1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-ISY1-IOY2)) """ then """ angle_coeff IOY7-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY7)) """ then """ angle_coeff IOY3-ISY1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY3-ISY1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-ISY1-IOY3)) """ then """ angle_coeff IOY7-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY2)) """ then """ angle_coeff IOY1-IAYT1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY1)) """ then """ angle_coeff IOY2-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY3)) """ then """ angle_coeff IOY2-IAYT1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY2)) """ then """ angle_coeff IOY3-IAYT1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY1)) """ then """ angle_coeff IOY3-IAYT1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY3)) """ then """ angle_coeff IOY1-IAYT1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY4)) """ then """ angle_coeff IOY1-IAYT1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY1)) """ then """ angle_coeff IOY4-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY4)) """ then """ angle_coeff IOY2-IAYT1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY2)) """ then """ angle_coeff IOY4-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY4)) """ then """ angle_coeff IOY3-IAYT1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY3)) """ then """ angle_coeff IOY4-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY7)) """ then """ angle_coeff IOY1-IAYT1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY1)) """ then """ angle_coeff IOY7-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY7)) """ then """ angle_coeff IOY2-IAYT1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY2)) """ then """ angle_coeff IOY7-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY7)) """ then """ angle_coeff IOY3-IAYT1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY3)) """ then """ angle_coeff IOY7-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY2)) """ then """ angle_coeff IOY1-ISY2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY1-ISY2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY2-ISY2-IOY1)) """ then """ angle_coeff IOY2-ISY2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY3)) """ then """ angle_coeff IOY2-ISY2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IOY2-ISY2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY3-ISY2-IOY2)) """ then """ angle_coeff IOY3-ISY2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY1)) """ then """ angle_coeff IOY3-ISY2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY3-ISY2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY1-ISY2-IOY3)) """ then """ angle_coeff IOY1-ISY2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY5)) """ then """ angle_coeff IOY1-ISY2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY1)) """ then """ angle_coeff IOY5-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY5)) """ then """ angle_coeff IOY2-ISY2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY2)) """ then """ angle_coeff IOY5-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY5)) """ then """ angle_coeff IOY3-ISY2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY3)) """ then """ angle_coeff IOY5-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY8)) """ then """ angle_coeff IOY1-ISY2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY1-ISY2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-ISY2-IOY1)) """ then """ angle_coeff IOY8-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY8)) """ then """ angle_coeff IOY2-ISY2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY2-ISY2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-ISY2-IOY2)) """ then """ angle_coeff IOY8-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY8)) """ then """ angle_coeff IOY3-ISY2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY3-ISY2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-ISY2-IOY3)) """ then """ angle_coeff IOY8-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY2)) """ then """ angle_coeff IOY1-IAYT2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY1)) """ then """ angle_coeff IOY2-IAYT2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY3)) """ then """ angle_coeff IOY2-IAYT2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY2)) """ then """ angle_coeff IOY3-IAYT2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY1)) """ then """ angle_coeff IOY3-IAYT2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY3)) """ then """ angle_coeff IOY1-IAYT2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY5)) """ then """ angle_coeff IOY1-IAYT2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY1)) """ then """ angle_coeff IOY5-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY5)) """ then """ angle_coeff IOY2-IAYT2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY2)) """ then """ angle_coeff IOY5-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY5)) """ then """ angle_coeff IOY3-IAYT2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY3)) """ then """ angle_coeff IOY5-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY8)) """ then """ angle_coeff IOY1-IAYT2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY1)) """ then """ angle_coeff IOY8-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY8)) """ then """ angle_coeff IOY2-IAYT2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY2)) """ then """ angle_coeff IOY8-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY8)) """ then """ angle_coeff IOY3-IAYT2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY3)) """ then """ angle_coeff IOY8-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY5)) """ then """ angle_coeff IOY4-IAY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY5-IAY1-IOY4)) """ then """ angle_coeff IOY5-IAY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY6)) """ then """ angle_coeff IOY4-IAY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY6-IAY1-IOY4)) """ then """ angle_coeff IOY6-IAY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY7)) """ then """ angle_coeff IOY4-IAY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-IAY1-IOY4)) """ then """ angle_coeff IOY7-IAY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY8)) """ then """ angle_coeff IOY4-IAY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY1-IOY4)) """ then """ angle_coeff IOY8-IAY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY9)) """ then """ angle_coeff IOY4-IAY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY1-IOY4)) """ then """ angle_coeff IOY9-IAY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY6)) """ then """ angle_coeff IOY5-IAY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY6-IAY1-IOY5)) """ then """ angle_coeff IOY6-IAY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY7)) """ then """ angle_coeff IOY5-IAY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-IAY1-IOY5)) """ then """ angle_coeff IOY7-IAY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY8)) """ then """ angle_coeff IOY5-IAY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY1-IOY5)) """ then """ angle_coeff IOY8-IAY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY9)) """ then """ angle_coeff IOY5-IAY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY1-IOY5)) """ then """ angle_coeff IOY9-IAY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY7)) """ then """ angle_coeff IOY6-IAY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IOY6-IAY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-IAY1-IOY6)) """ then """ angle_coeff IOY7-IAY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY7)) """ then """ angle_coeff IOY6-IMY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY6)) """ then """ angle_coeff IOY7-IMY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY8)) """ then """ angle_coeff IOY6-IAY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ angle_coeff IOY6-IAY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY1-IOY6)) """ then """ angle_coeff IOY8-IAY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY9)) """ then """ angle_coeff IOY6-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY6-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY1-IOY6)) """ then """ angle_coeff IOY9-IAY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY9)) """ then """ angle_coeff IOY9-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY5)) """ then """ angle_coeff IOY4-IMY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY4)) """ then """ angle_coeff IOY5-IMY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY6)) """ then """ angle_coeff IOY4-IMY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY4)) """ then """ angle_coeff IOY6-IMY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY7)) """ then """ angle_coeff IOY4-IMY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY4)) """ then """ angle_coeff IOY7-IMY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY8)) """ then """ angle_coeff IOY4-IMY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY4)) """ then """ angle_coeff IOY8-IMY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY9)) """ then """ angle_coeff IOY4-IMY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY4)) """ then """ angle_coeff IOY9-IMY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY6)) """ then """ angle_coeff IOY5-IMY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY5)) """ then """ angle_coeff IOY6-IMY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY7)) """ then """ angle_coeff IOY5-IMY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY5)) """ then """ angle_coeff IOY7-IMY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY8)) """ then """ angle_coeff IOY5-IMY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY5)) """ then """ angle_coeff IOY8-IMY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY9)) """ then """ angle_coeff IOY5-IMY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY5)) """ then """ angle_coeff IOY9-IMY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY8)) """ then """ angle_coeff IOY6-IMY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY6)) """ then """ angle_coeff IOY8-IMY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY9)) """ then """ angle_coeff IOY6-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY6)) """ then """ angle_coeff IOY9-IMY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY9)) """ then """ angle_coeff IOY9-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY9)) """ then """ angle_coeff IOY9-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY8)) """ then """ angle_coeff IOY7-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY7-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY1-IOY7)) """ then """ angle_coeff IOY8-IAY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY9)) """ then """ angle_coeff IOY7-IAY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY7-IAY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY1-IOY7)) """ then """ angle_coeff IOY9-IAY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY9)) """ then """ angle_coeff IOY8-IAY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY8-IAY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY1-IOY8)) """ then """ angle_coeff IOY9-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY8)) """ then """ angle_coeff IOY7-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY7)) """ then """ angle_coeff IOY8-IMY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY9)) """ then """ angle_coeff IOY7-IMY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY7)) """ then """ angle_coeff IOY9-IMY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY9)) """ then """ angle_coeff IOY8-IMY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY8)) """ then """ angle_coeff IOY9-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY5)) """ then """ angle_coeff IOY4-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY5-IAY2-IOY4)) """ then """ angle_coeff IOY5-IAY2-IOY4 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY6)) """ then """ angle_coeff IOY4-IAY2-IOY6 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY2-IOY6 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY6-IAY2-IOY4)) """ then """ angle_coeff IOY6-IAY2-IOY4 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY7)) """ then """ angle_coeff IOY4-IAY2-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY2-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-IAY2-IOY4)) """ then """ angle_coeff IOY7-IAY2-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY8)) """ then """ angle_coeff IOY4-IAY2-IOY8 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY2-IOY8 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY2-IOY4)) """ then """ angle_coeff IOY8-IAY2-IOY4 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY9)) """ then """ angle_coeff IOY4-IAY2-IOY9 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IOY4-IAY2-IOY9 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY2-IOY4)) """ then """ angle_coeff IOY9-IAY2-IOY4 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY6)) """ then """ angle_coeff IOY5-IAY2-IOY6 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY2-IOY6 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY6-IAY2-IOY5)) """ then """ angle_coeff IOY6-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY7)) """ then """ angle_coeff IOY5-IAY2-IOY7 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY2-IOY7 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-IAY2-IOY5)) """ then """ angle_coeff IOY7-IAY2-IOY5 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY8)) """ then """ angle_coeff IOY5-IAY2-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY2-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY2-IOY5)) """ then """ angle_coeff IOY8-IAY2-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY9)) """ then """ angle_coeff IOY5-IAY2-IOY9 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ angle_coeff IOY5-IAY2-IOY9 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY2-IOY5)) """ then """ angle_coeff IOY9-IAY2-IOY5 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY7)) """ then """ angle_coeff IOY6-IAY2-IOY7 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ angle_coeff IOY6-IAY2-IOY7 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY7-IAY2-IOY6)) """ then """ angle_coeff IOY7-IAY2-IOY6 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY8)) """ then """ angle_coeff IOY6-IAY2-IOY8 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY6-IAY2-IOY8 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY2-IOY6)) """ then """ angle_coeff IOY8-IAY2-IOY6 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY9)) """ then """ angle_coeff IOY6-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOY6-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY2-IOY6)) """ then """ angle_coeff IOY9-IAY2-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY8)) """ then """ angle_coeff IOY7-IAY2-IOY8 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY7-IAY2-IOY8 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY8-IAY2-IOY7)) """ then """ angle_coeff IOY8-IAY2-IOY7 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY9)) """ then """ angle_coeff IOY7-IAY2-IOY9 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ angle_coeff IOY7-IAY2-IOY9 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY2-IOY7)) """ then """ angle_coeff IOY9-IAY2-IOY7 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY9)) """ then """ angle_coeff IOY8-IAY2-IOY9 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ angle_coeff IOY8-IAY2-IOY9 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOY9-IAY2-IOY8)) """ then """ angle_coeff IOY9-IAY2-IOY8 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-IAYT2)) """ then """ angle_coeff IHOK-IOY2-IAYT2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOK)) """ then """ angle_coeff IAYT2-IOY2-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY1)) """ then """ angle_coeff IHOY-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOY)) """ then """ angle_coeff IAY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IMY1)) """ then """ angle_coeff IHOY-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOY)) """ then """ angle_coeff IMY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY2)) """ then """ angle_coeff IHOY-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOY)) """ then """ angle_coeff IAY2-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY1)) """ then """ angle_coeff IHOY-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOY-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY1-IOY9-IHOY)) """ then """ angle_coeff IAY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IMY1)) """ then """ angle_coeff IHOY-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOY)) """ then """ angle_coeff IMY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY2)) """ then """ angle_coeff IHOY-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOY-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY9-IHOY)) """ then """ angle_coeff IAY2-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY1)) """ then """ angle_coeff IHOK-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOK-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY1-IOY4-IHOK)) """ then """ angle_coeff IAY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IMY1)) """ then """ angle_coeff IHOK-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOK)) """ then """ angle_coeff IMY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY2)) """ then """ angle_coeff IHOY-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOY)) """ then """ angle_coeff IAY2-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY2)) """ then """ angle_coeff IHOK-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOK-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY4-IHOK)) """ then """ angle_coeff IAY2-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY1)) """ then """ angle_coeff IHOK-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOK-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY1-IOY5-IHOK)) """ then """ angle_coeff IAY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IMY1)) """ then """ angle_coeff IHOK-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOK)) """ then """ angle_coeff IMY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY2)) """ then """ angle_coeff IHOK-IOY5-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOK-IOY5-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY5-IHOK)) """ then """ angle_coeff IAY2-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY1)) """ then """ angle_coeff IHOK-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOK-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY1-IOY6-IHOK)) """ then """ angle_coeff IAY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IAY1)) """ then """ angle_coeff IHOY-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOY)) """ then """ angle_coeff IAY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IAY1)) """ then """ angle_coeff IHOY-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOY)) """ then """ angle_coeff IAY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IMY1)) """ then """ angle_coeff IHOK-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOK)) """ then """ angle_coeff IMY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IMY1)) """ then """ angle_coeff IHOY-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOY)) """ then """ angle_coeff IMY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IMY1)) """ then """ angle_coeff IHOY-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOY)) """ then """ angle_coeff IMY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY2)) """ then """ angle_coeff IHOK-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IHOK-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IAY2-IOY6-IHOK)) """ then """ angle_coeff IAY2-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IAY1)) """ then """ angle_coeff IHOK-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOK)) """ then """ angle_coeff IAY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY1)) """ then """ angle_coeff IHOK-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOK)) """ then """ angle_coeff IAY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IMY1)) """ then """ angle_coeff IHOK-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOK)) """ then """ angle_coeff IMY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IMY1)) """ then """ angle_coeff IHOK-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOK)) """ then """ angle_coeff IMY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY2)) """ then """ angle_coeff IHOK-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOK)) """ then """ angle_coeff IAY2-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY1)) """ then """ angle_coeff IHOK-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOK)) """ then """ angle_coeff IAY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IMY1)) """ then """ angle_coeff IHOK-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOK)) """ then """ angle_coeff IMY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY2)) """ then """ angle_coeff IHOK-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOK)) """ then """ angle_coeff IAY2-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOY)) """ then """ angle_coeff IAY2-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY2)) """ then """ angle_coeff IHOY-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOY)) """ then """ angle_coeff IAY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY1)) """ then """ angle_coeff IHOY-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOY)) """ then """ angle_coeff IMY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IMY1)) """ then """ angle_coeff IHOY-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY1)) """ then """ angle_coeff IHOY-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOY)) """ then """ angle_coeff IAY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IMY1)) """ then """ angle_coeff IHOY-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOY)) """ then """ angle_coeff IMY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY1)) """ then """ angle_coeff IHOY-IOC24-ISY1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOC24-IHOY)) """ then """ angle_coeff ISY1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY2)) """ then """ angle_coeff IHOY-IOC24-ISY2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOC24-IHOY)) """ then """ angle_coeff ISY2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT1)) """ then """ angle_coeff IHOY-IOC24-IAYT1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOC24-IHOY)) """ then """ angle_coeff IAYT1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT2)) """ then """ angle_coeff IHOY-IOC24-IAYT2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOC24-IHOY)) """ then """ angle_coeff IAYT2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY1)) """ then """ angle_coeff IOC24-ISY1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOC24)) """ then """ angle_coeff IOY1-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY2)) """ then """ angle_coeff IOC24-ISY1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOC24)) """ then """ angle_coeff IOY2-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY3)) """ then """ angle_coeff IOC24-ISY1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOC24)) """ then """ angle_coeff IOY3-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY4)) """ then """ angle_coeff IOC24-ISY1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOC24)) """ then """ angle_coeff IOY4-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY7)) """ then """ angle_coeff IOC24-ISY1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOC24)) """ then """ angle_coeff IOY7-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY1)) """ then """ angle_coeff IOC24-ISY2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOC24)) """ then """ angle_coeff IOY1-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY2)) """ then """ angle_coeff IOC24-ISY2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOC24)) """ then """ angle_coeff IOY2-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY3)) """ then """ angle_coeff IOC24-ISY2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOC24)) """ then """ angle_coeff IOY3-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY5)) """ then """ angle_coeff IOC24-ISY2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOC24)) """ then """ angle_coeff IOY5-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY8)) """ then """ angle_coeff IOC24-ISY2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOC24)) """ then """ angle_coeff IOY8-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY1)) """ then """ angle_coeff IOC24-IAYT1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOC24)) """ then """ angle_coeff IOY1-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY2)) """ then """ angle_coeff IOC24-IAYT1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOC24)) """ then """ angle_coeff IOY2-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY3)) """ then """ angle_coeff IOC24-IAYT1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOC24)) """ then """ angle_coeff IOY3-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY4)) """ then """ angle_coeff IOC24-IAYT1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOC24)) """ then """ angle_coeff IOY4-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY7)) """ then """ angle_coeff IOC24-IAYT1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOC24)) """ then """ angle_coeff IOY7-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY1)) """ then """ angle_coeff IOC24-IAYT2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOC24)) """ then """ angle_coeff IOY1-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY2)) """ then """ angle_coeff IOC24-IAYT2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOC24)) """ then """ angle_coeff IOY2-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY3)) """ then """ angle_coeff IOC24-IAYT2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOC24)) """ then """ angle_coeff IOY3-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY5)) """ then """ angle_coeff IOC24-IAYT2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOC24)) """ then """ angle_coeff IOY5-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY8)) """ then """ angle_coeff IOC24-IAYT2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOC24)) """ then """ angle_coeff IOY8-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOC24)) """ then """ angle_coeff IOC24-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOC24)) """ then """ angle_coeff IOC24-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOC24)) """ then """ angle_coeff IOC24-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOC24)) """ then """ angle_coeff IOC24-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC23)) """ then """ angle_coeff IOC23-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC24)) """ then """ angle_coeff IOC24-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC24)) """ then """ angle_coeff IOC23-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC23)) """ then """ angle_coeff IOC24-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-ISC4)) """ then """ angle_coeff ISC4-IOC23-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-ISC4)) """ then """ angle_coeff ISC4-IOC24-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-IHOY)) """ then """ angle_coeff ISC4-IOC23-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC23-ISC4)) """ then """ angle_coeff IHOY-IOC23-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-IHOY)) """ then """ angle_coeff ISC4-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISC4)) """ then """ angle_coeff IHOY-IOC24-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY1-IOC24)) """ then """ angle_coeff IOY5-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY5)) """ then """ angle_coeff IOC24-ISY1-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY1-IOC24)) """ then """ angle_coeff IOY6-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY6)) """ then """ angle_coeff IOC24-ISY1-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY1-IOC24)) """ then """ angle_coeff IOY8-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY8)) """ then """ angle_coeff IOC24-ISY1-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY1-IOC24)) """ then """ angle_coeff IOY9-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY9)) """ then """ angle_coeff IOC24-ISY1-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY2-IOC24)) """ then """ angle_coeff IOY4-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY4)) """ then """ angle_coeff IOC24-ISY2-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY2-IOC24)) """ then """ angle_coeff IOY6-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY6)) """ then """ angle_coeff IOC24-ISY2-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY2-IOC24)) """ then """ angle_coeff IOY7-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY7)) """ then """ angle_coeff IOC24-ISY2-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY2-IOC24)) """ then """ angle_coeff IOY9-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY9)) """ then """ angle_coeff IOC24-ISY2-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOY)) """ then """ angle_coeff ISY1-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY1)) """ then """ angle_coeff IHOY-IOY1-ISY1 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOY)) """ then """ angle_coeff ISY1-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY1)) """ then """ angle_coeff IHOY-IOY2-ISY1 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOY)) """ then """ angle_coeff ISY1-IOY3-IHOY 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY1)) """ then """ angle_coeff IHOY-IOY3-ISY1 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOY)) """ then """ angle_coeff ISY2-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY2)) """ then """ angle_coeff IHOY-IOY1-ISY2 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOY)) """ then """ angle_coeff ISY2-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY2)) """ then """ angle_coeff IHOY-IOY2-ISY2 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOY)) """ then """ angle_coeff ISY2-IOY3-IHOY 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY2)) """ then """ angle_coeff IHOY-IOY3-ISY2 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOY)) """ then """ angle_coeff IAYT2-IOY2-IHOY 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-IAYT2)) """ then """ angle_coeff IHOY-IOY2-IAYT2 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOK)) """ then """ angle_coeff ISY1-IOY2-IHOK 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY1)) """ then """ angle_coeff IHOK-IOY2-ISY1 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOK)) """ then """ angle_coeff ISY1-IOY3-IHOK 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY1)) """ then """ angle_coeff IHOK-IOY3-ISY1 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOK)) """ then """ angle_coeff ISY2-IOY1-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY2)) """ then """ angle_coeff IHOK-IOY1-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOK)) """ then """ angle_coeff ISY2-IOY3-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY2)) """ then """ angle_coeff IHOK-IOY3-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOK)) """ then """ angle_coeff ISY2-IOY2-IHOK 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY2)) """ then """ angle_coeff IHOK-IOY2-ISY2 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOK)) """ then """ angle_coeff ISY1-IOY1-IHOK 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY1)) """ then """ angle_coeff IHOK-IOY1-ISY1 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC1-ISC1-IOC1)) """ then """ angle_coeff IOC1-ISC1-IOC1 160.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC3)) """ then """ angle_coeff IOC3-IAC1-IOC3 110.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC3-IAC1)) """ then """ angle_coeff IAC1-IOC3-IAC1 110.000000000000000 156.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC4)) """ then """ angle_coeff IOC3-IAC1-IOC4 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC3)) """ then """ angle_coeff IOC4-IAC1-IOC3 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC4)) """ then """ angle_coeff IOC4-IAC1-IOC4 110.000000000000000 121.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC6)) """ then """ angle_coeff IOC5-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC5)) """ then """ angle_coeff IOC6-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC7)) """ then """ angle_coeff IOC5-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC5)) """ then """ angle_coeff IOC7-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC8)) """ then """ angle_coeff IOC5-IAC2-IOC8 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC5)) """ then """ angle_coeff IOC8-IAC2-IOC5 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC9)) """ then """ angle_coeff IOC5-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC5)) """ then """ angle_coeff IOC9-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC10)) """ then """ angle_coeff IOC5-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC5)) """ then """ angle_coeff IOC10-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC7)) """ then """ angle_coeff IOC6-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC6)) """ then """ angle_coeff IOC7-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC8)) """ then """ angle_coeff IOC6-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC6)) """ then """ angle_coeff IOC8-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC9)) """ then """ angle_coeff IOC6-IAC2-IOC9 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC6)) """ then """ angle_coeff IOC9-IAC2-IOC6 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC10)) """ then """ angle_coeff IOC6-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC6)) """ then """ angle_coeff IOC10-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC8)) """ then """ angle_coeff IOC7-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC7)) """ then """ angle_coeff IOC8-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC9)) """ then """ angle_coeff IOC7-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC7)) """ then """ angle_coeff IOC9-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC10)) """ then """ angle_coeff IOC7-IAC2-IOC10 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC7)) """ then """ angle_coeff IOC10-IAC2-IOC7 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC9)) """ then """ angle_coeff IOC8-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC8)) """ then """ angle_coeff IOC9-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC10)) """ then """ angle_coeff IOC8-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC8)) """ then """ angle_coeff IOC10-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC10)) """ then """ angle_coeff IOC9-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC9)) """ then """ angle_coeff IOC10-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC5-IHOC)) """ then """ angle_coeff IAC2-IOC5-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC5-IAC2)) """ then """ angle_coeff IHOC-IOC5-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC6-IHOC)) """ then """ angle_coeff IAC2-IOC6-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC6-IAC2)) """ then """ angle_coeff IHOC-IOC6-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC7-IHOC)) """ then """ angle_coeff IAC2-IOC7-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC7-IAC2)) """ then """ angle_coeff IHOC-IOC7-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC8-IHOC)) """ then """ angle_coeff IAC2-IOC8-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC8-IAC2)) """ then """ angle_coeff IHOC-IOC8-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC9-IHOC)) """ then """ angle_coeff IAC2-IOC9-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC9-IAC2)) """ then """ angle_coeff IHOC-IOC9-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC10-IHOC)) """ then """ angle_coeff IAC2-IOC10-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC10-IAC2)) """ then """ angle_coeff IHOC-IOC10-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC11-IS_AN-IOC11)) """ then """ angle_coeff IOC11-IS_AN-IOC11 130.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC4-IAC1)) """ then """ angle_coeff IHOC-IOC4-IAC1 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC4-IHOC)) """ then """ angle_coeff IAC1-IOC4-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC2)) """ then """ angle_coeff ISC2-IOC12-ISC2 170.000000000000000 144.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC3)) """ then """ angle_coeff ISC2-IOC12-ISC3 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC2)) """ then """ angle_coeff ISC3-IOC12-ISC2 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC3)) """ then """ angle_coeff ISC3-IOC12-ISC3 170.000000000000000 174.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC14-IHOY)) """ then """ angle_coeff ISC3-IOC14-IHOY 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC3)) """ then """ angle_coeff IHOY-IOC14-ISC3 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC12)) """ then """ angle_coeff IOC12-ISC2-IOC12 170.000000000000000 100.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC13)) """ then """ angle_coeff IOC12-ISC2-IOC13 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC12)) """ then """ angle_coeff IOC13-ISC2-IOC12 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC12)) """ then """ angle_coeff IOC12-ISC3-IOC12 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC14)) """ then """ angle_coeff IOC12-ISC3-IOC14 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC12)) """ then """ angle_coeff IOC14-ISC3-IOC12 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC13)) """ then """ angle_coeff IOC13-ISC2-IOC13 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOAP1-IPAP-IOAP1)) """ then """ angle_coeff IOAP1-IPAP-IOAP1 125.000000000000000 109.469999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOP-IOAP1-IPAP)) """ then """ angle_coeff IHOP-IOAP1-IPAP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IPAP-IOAP1-IHOP)) """ then """ angle_coeff IPAP-IOAP1-IHOP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-ICPEO)) """ then """ angle_coeff IOPEO-ICPEO-ICPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IOPEO)) """ then """ angle_coeff ICPEO-ICPEO-IOPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-IHPEO)) """ then """ angle_coeff IOPEO-ICPEO-IHPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IOPEO)) """ then """ angle_coeff IHPEO-ICPEO-IOPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IHPEO)) """ then """ angle_coeff IHPEO-ICPEO-IHPEO 39.500000000000000 106.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IHPEO)) """ then """ angle_coeff ICPEO-ICPEO-IHPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-ICPEO)) """ then """ angle_coeff IHPEO-ICPEO-ICPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-IOPEO-ICPEO)) """ then """ angle_coeff ICPEO-IOPEO-ICPEO 60.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOCS-ISCS-IOCS)) """ then """ angle_coeff IOCS-ISCS-IOCS 170.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH_SC-IO_SC-IH_SC)) """ then """ angle_coeff IH_SC-IO_SC-IH_SC 50.000000000000000 104.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH1O-IO2_SC-IH1O)) """ then """ angle_coeff IH1O-IO2_SC-IH1O 46.649999999999999 104.519999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC14)) """ then """ angle_coeff IOC13-ISC2-IOC14 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC13)) """ then """ angle_coeff IOC14-ISC2-IOC13 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC14)) """ then """ angle_coeff IOC12-ISC2-IOC14 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC12)) """ then """ angle_coeff IOC14-ISC2-IOC12 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC14-IHOY)) """ then """ angle_coeff ISC2-IOC14-IHOY 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC2)) """ then """ angle_coeff IHOY-IOC14-ISC2 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC14)) """ then """ angle_coeff IOC14-ISC3-IOC14 170.000000000000000 110.980000000000004 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-IHOY)) """ then """ angle_coeff ISC2-IOC12-IHOY 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC2)) """ then """ angle_coeff IHOY-IOC12-ISC2 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-IHOY)) """ then """ angle_coeff ISC3-IOC12-IHOY 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC3)) """ then """ angle_coeff IHOY-IOC12-ISC3 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM1)) """ then """ angle_coeff ISM1-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM2)) """ then """ angle_coeff ISM1-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM1)) """ then """ angle_coeff ISM2-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM3)) """ then """ angle_coeff ISM1-IMO1-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM1)) """ then """ angle_coeff ISM3-IMO1-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM4)) """ then """ angle_coeff ISM1-IMO1-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM1)) """ then """ angle_coeff ISM4-IMO1-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM1)) """ then """ angle_coeff ISM1-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM2)) """ then """ angle_coeff ISM1-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM1)) """ then """ angle_coeff ISM2-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM3)) """ then """ angle_coeff ISM1-IMO2-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM1)) """ then """ angle_coeff ISM3-IMO2-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM4)) """ then """ angle_coeff ISM1-IMO2-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM1)) """ then """ angle_coeff ISM4-IMO2-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM2)) """ then """ angle_coeff ISM2-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM3)) """ then """ angle_coeff ISM2-IMO1-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM2)) """ then """ angle_coeff ISM3-IMO1-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM4)) """ then """ angle_coeff ISM2-IMO1-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM2)) """ then """ angle_coeff ISM4-IMO1-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM2)) """ then """ angle_coeff ISM2-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM3)) """ then """ angle_coeff ISM2-IMO2-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM2)) """ then """ angle_coeff ISM3-IMO2-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM4)) """ then """ angle_coeff ISM2-IMO2-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM2)) """ then """ angle_coeff ISM4-IMO2-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM3)) """ then """ angle_coeff ISM3-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM4)) """ then """ angle_coeff ISM3-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM3)) """ then """ angle_coeff ISM4-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM3)) """ then """ angle_coeff ISM3-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM4)) """ then """ angle_coeff ISM3-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM3)) """ then """ angle_coeff ISM4-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM4)) """ then """ angle_coeff ISM4-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM4)) """ then """ angle_coeff ISM4-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO2)) """ then """ angle_coeff IMO1-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO1)) """ then """ angle_coeff IMO2-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO2)) """ then """ angle_coeff IMO1-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO1)) """ then """ angle_coeff IMO2-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO2)) """ then """ angle_coeff IMO1-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO1)) """ then """ angle_coeff IMO2-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO2)) """ then """ angle_coeff IMO1-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO1)) """ then """ angle_coeff IMO2-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO1)) """ then """ angle_coeff IMO1-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO1)) """ then """ angle_coeff IMO1-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO1)) """ then """ angle_coeff IMO1-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO1)) """ then """ angle_coeff IMO1-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO2)) """ then """ angle_coeff IMO2-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO2)) """ then """ angle_coeff IMO2-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO2)) """ then """ angle_coeff IMO2-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO2)) """ then """ angle_coeff IMO2-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICG1)) """ then """ angle_coeff ICG1-ICG1-ICG1 60.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICGE)) """ then """ angle_coeff ICG1-ICG1-ICGE 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICG1)) """ then """ angle_coeff ICGE-ICG1-ICG1 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICGE)) """ then """ angle_coeff ICGE-ICG1-ICGE 50.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW1)) """ then """ angle_coeff ISW1-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW2)) """ then """ angle_coeff ISW1-IW1-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW1)) """ then """ angle_coeff ISW2-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW3)) """ then """ angle_coeff ISW1-IW1-ISW3 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW1)) """ then """ angle_coeff ISW3-IW1-ISW1 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW4)) """ then """ angle_coeff ISW1-IW1-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW1)) """ then """ angle_coeff ISW4-IW1-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW2)) """ then """ angle_coeff ISW1-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW1)) """ then """ angle_coeff ISW2-IW2-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW3)) """ then """ angle_coeff ISW1-IW2-ISW3 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW1)) """ then """ angle_coeff ISW3-IW2-ISW1 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW4)) """ then """ angle_coeff ISW1-IW2-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW1)) """ then """ angle_coeff ISW4-IW2-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW3)) """ then """ angle_coeff ISW2-IW1-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW2)) """ then """ angle_coeff ISW3-IW1-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW4)) """ then """ angle_coeff ISW2-IW1-ISW4 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW2)) """ then """ angle_coeff ISW4-IW1-ISW2 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW2)) """ then """ angle_coeff ISW2-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW3)) """ then """ angle_coeff ISW2-IW2-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW2)) """ then """ angle_coeff ISW3-IW2-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW4)) """ then """ angle_coeff ISW2-IW2-ISW4 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW2)) """ then """ angle_coeff ISW4-IW2-ISW2 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW3)) """ then """ angle_coeff ISW3-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW4)) """ then """ angle_coeff ISW3-IW1-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW3)) """ then """ angle_coeff ISW4-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW4)) """ then """ angle_coeff ISW3-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW3)) """ then """ angle_coeff ISW4-IW2-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW4)) """ then """ angle_coeff ISW4-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW2)) """ then """ angle_coeff IW1-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW1)) """ then """ angle_coeff IW2-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW2)) """ then """ angle_coeff IW1-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW1)) """ then """ angle_coeff IW2-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW2)) """ then """ angle_coeff IW1-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW1)) """ then """ angle_coeff IW2-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW2)) """ then """ angle_coeff IW1-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW1)) """ then """ angle_coeff IW2-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW1)) """ then """ angle_coeff IW1-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW1)) """ then """ angle_coeff IW1-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW1)) """ then """ angle_coeff IW1-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW1)) """ then """ angle_coeff IW1-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW2)) """ then """ angle_coeff IW2-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW2)) """ then """ angle_coeff IW2-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW2)) """ then """ angle_coeff IW2-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW2)) """ then """ angle_coeff IW2-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO1)) """ then """ angle_coeff OCO1-COO-OCO1 94.153000000000006 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO2)) """ then """ angle_coeff OCO1-COO-OCO2 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO1)) """ then """ angle_coeff OCO2-COO-OCO1 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO2)) """ then """ angle_coeff OCO2-COO-OCO2 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO1-COO)) """ then """ angle_coeff COO-OCO1-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO2-COO)) """ then """ angle_coeff COO-OCO2-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY2-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY2-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IAY2-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff ISY1-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff ISY1-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff ISY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff ISY2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IOY2-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY4-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY5-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY5-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY5-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY5-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY5-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY5-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY6-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY7-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY7-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY7-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY7-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IOY7-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IOY9-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOK-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOY-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOY-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOY-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOY-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IHOY-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff IAY2-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff ISY2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IOY1-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IOY3-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ dihedral_coeff IOY2-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IOY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IOY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IOY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IOY1-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IOY3)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IOY3-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IOY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IOY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IOPEO -2.550000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-IHPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IOPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC4)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC4-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC3)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC3-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC4-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC4)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC3)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC3-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC4-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC4)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-ISC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IOC11-IS_AN-IOC11)) """ then """ dihedral_coeff IOC11-IOC11-IS_AN-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IS_AN-IOC11-IOC11)) """ then """ dihedral_coeff IOC11-IS_AN-IOC11-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC23-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC23 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOAP1-IPAP-IOAP1-IHOP)) """ then """ dihedral_coeff IOAP1-IPAP-IOAP1-IHOP 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOP-IOAP1-IPAP-IOAP1)) """ then """ dihedral_coeff IHOP-IOAP1-IPAP-IOAP1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO2 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM3 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM3 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM3 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM4 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM4 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM4 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM3 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM3 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM3 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM4 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICG1 24.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICG1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO2-COO-OCO2)) """ then """ dihedral_coeff COO-OCO2-COO-OCO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO2-COO-OCO2-COO)) """ then """ dihedral_coeff OCO2-COO-OCO2-COO 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO1-COO-OCO1)) """ then """ dihedral_coeff COO-OCO1-COO-OCO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO1-COO-OCO1-COO)) """ then """ dihedral_coeff OCO1-COO-OCO1-COO 0.000000000000000 2 180 0.000000000000000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7309999999999998721 variable xhi_orig string $(xhi) variable xhi_orig string 7.7309999999999998721 variable ylo_orig string $(ylo) variable ylo_orig string -8.9419000000000004036 variable yhi_orig string $(yhi) variable yhi_orig string 8.9419000000000004036 variable zlo_orig string $(zlo) variable zlo_orig string -21.400099999999998346 variable zhi_orig string $(zhi) variable zhi_orig string 21.400099999999998346 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 8.897190500000000668 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 8.897190500000000668 z final -21.293099499999996738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 8.897190500000000668 z final -21.293099499999996738 21.293099499999996738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 8.897190500000000668 z final -21.293099499999996738 21.293099499999996738 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 8.897190500000000668 z final -21.293099499999996738 21.293099499999996738 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6923449999999995441 7.6923449999999995441 y final -8.897190500000000668 8.897190500000000668 z final -21.293099499999996738 21.293099499999996738 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.692345 -8.9419 -21.4001) to (7.692345 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.4001) to (7.692345 8.8971905 21.4001) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) 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_232384752957_000#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) = 0.29059082 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002912116 estimated relative force accuracy = 8.7697508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.466245 -5.0218261 74651.556 83299.429 39130.823 -2570.1062 -29827.775 -45439.9 -115.80606 73675.357 82210.145 38619.119 -2536.4976 -29437.725 -44845.694 Loop time of 1.503e-06 on 1 procs for 0 steps with 1224 atoms 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.503e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737322 ave 737322 max 737322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737322 Ave neighs/atom = 602.38725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 64834.87373861449305 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 8.8994259749999997666 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 8.8994259749999997666 z final -21.298449524999998772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 8.8994259749999997666 z final -21.298449524999998772 21.298449524999998772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 8.8994259749999997666 z final -21.298449524999998772 21.298449524999998772 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 8.8994259749999997666 z final -21.298449524999998772 21.298449524999998772 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6942777499999994717 7.6942777499999994717 y final -8.8994259749999997666 8.8994259749999997666 z final -21.298449524999998772 21.298449524999998772 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6942777 -8.8971905 -21.293099) to (7.6942777 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.293099) to (7.6942777 8.899426 21.293099) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) 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) = 0.29057771 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029141963 estimated relative force accuracy = 8.7760156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.473771 -5.0221156 72635.862 81231.103 37084.756 -2609.507 -29800.46 -45397.178 -115.81274 71686.022 80168.865 36599.808 -2575.3831 -29410.768 -44803.532 Loop time of 7.81e-07 on 1 procs for 0 steps with 1224 atoms 128.0% 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 | | 7.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736791 ave 736791 max 736791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736791 Ave neighs/atom = 601.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 62818.231793481376371 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 8.9016614500000006416 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 8.9016614500000006416 z final -21.303799550000000806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 8.9016614500000006416 z final -21.303799550000000806 21.303799550000000806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 8.9016614500000006416 z final -21.303799550000000806 21.303799550000000806 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 8.9016614500000006416 z final -21.303799550000000806 21.303799550000000806 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6962105000000002875 7.6962105000000002875 y final -8.9016614500000006416 8.9016614500000006416 z final -21.303799550000000806 21.303799550000000806 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6962105 -8.899426 -21.29845) to (7.6962105 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.29845) to (7.6962105 8.9016615 21.29845) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) 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) = 0.2905646 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029162778 estimated relative force accuracy = 8.7822838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.481298 -5.0223961 70622.07 79164.671 35040.64 -2648.8062 -29773.209 -45354.459 -115.81921 69698.564 78129.456 34582.423 -2614.1684 -29383.873 -44761.371 Loop time of 7.41e-07 on 1 procs for 0 steps with 1224 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736413 ave 736413 max 736413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736413 Ave neighs/atom = 601.64461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 60803.480607276767842 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 8.9038969249999997402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 8.9038969249999997402 z final -21.309149574999999288 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 8.9038969249999997402 z final -21.309149574999999288 21.309149574999999288 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 8.9038969249999997402 z final -21.309149574999999288 21.309149574999999288 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 8.9038969249999997402 z final -21.309149574999999288 21.309149574999999288 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.698143250000000215 7.698143250000000215 y final -8.9038969249999997402 8.9038969249999997402 z final -21.309149574999999288 21.309149574999999288 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6981433 -8.9016615 -21.3038) to (7.6981433 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.3038) to (7.6981433 8.9038969 21.3038) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) 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) = 0.29055149 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029183604 estimated relative force accuracy = 8.7885556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.488828 -5.0226675 68610.464 77100.178 32998.81 -2688.1225 -29745.868 -45311.759 -115.82546 67713.263 76091.959 32567.294 -2652.9706 -29356.89 -44719.23 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736116 ave 736116 max 736116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736116 Ave neighs/atom = 601.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 58790.838548303669086 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 8.9061324000000006151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 8.9061324000000006151 z final -21.31449959999999777 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 8.9061324000000006151 z final -21.31449959999999777 21.31449959999999777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 8.9061324000000006151 z final -21.31449959999999777 21.31449959999999777 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 8.9061324000000006151 z final -21.31449959999999777 21.31449959999999777 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7000760000000001426 7.7000760000000001426 y final -8.9061324000000006151 8.9061324000000006151 z final -21.31449959999999777 21.31449959999999777 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.700076 -8.9038969 -21.30915) to (7.700076 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.30915) to (7.700076 8.9061324 21.30915) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) 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) = 0.28922814 grid = 24 25 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00032566883 estimated relative force accuracy = 9.8074201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 58080 28800 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.11 | 33.11 | 33.11 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.496363 -5.0229294 66601.098 75038.415 30959.158 -2727.3607 -29718.624 -45269.019 -115.83151 65730.174 74057.157 30554.313 -2691.6958 -29330.001 -44677.048 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735537 ave 735537 max 735537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735537 Ave neighs/atom = 600.92892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 56780.548128040434676 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 8.9083678749999997137 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 8.9083678749999997137 z final -21.319849624999996252 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 8.9083678749999997137 z final -21.319849624999996252 21.319849624999996252 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 8.9083678749999997137 z final -21.319849624999996252 21.319849624999996252 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 8.9083678749999997137 z final -21.319849624999996252 21.319849624999996252 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7020087500000000702 7.7020087500000000702 y final -8.9083678749999997137 8.9083678749999997137 z final -21.319849624999996252 21.319849624999996252 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7020088 -8.9061324 -21.3145) to (7.7020088 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.3145) to (7.7020088 8.9083679 21.3145) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) 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) = 0.29052528 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029225291 estimated relative force accuracy = 8.8011096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.503894 -5.023183 64592.697 72977.28 28921.366 -2766.5872 -29691.452 -45226.487 -115.83735 63748.036 72022.976 28543.169 -2730.4093 -29303.185 -44635.072 Loop time of 4.91e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735003 ave 735003 max 735003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735003 Ave neighs/atom = 600.49265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54771.393417861479975 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 8.9106033500000005887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 8.9106033500000005887 z final -21.325199649999998286 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 8.9106033500000005887 z final -21.325199649999998286 21.325199649999998286 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 8.9106033500000005887 z final -21.325199649999998286 21.325199649999998286 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 8.9106033500000005887 z final -21.325199649999998286 21.325199649999998286 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7039414999999999978 7.7039414999999999978 y final -8.9106033500000005887 8.9106033500000005887 z final -21.325199649999998286 21.325199649999998286 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7039415 -8.9083679 -21.31985) to (7.7039415 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.31985) to (7.7039415 8.9106034 21.31985) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) 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) = 0.29051217 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029246152 estimated relative force accuracy = 8.8073918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.511428 -5.0234275 62586.852 70918.699 26885.364 -2805.8243 -29664.212 -45183.818 -115.84299 61768.42 69991.314 26533.792 -2769.1332 -29276.301 -44592.961 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13318 ave 13318 max 13318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734598 ave 734598 max 734598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734598 Ave neighs/atom = 600.16176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 52764.508549920370569 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 8.9128388250000014636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 8.9128388250000014636 z final -21.33054967500000032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 8.9128388250000014636 z final -21.33054967500000032 21.33054967500000032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 8.9128388250000014636 z final -21.33054967500000032 21.33054967500000032 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 8.9128388250000014636 z final -21.33054967500000032 21.33054967500000032 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7058742499999999254 7.7058742499999999254 y final -8.9128388250000014636 8.9128388250000014636 z final -21.33054967500000032 21.33054967500000032 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7058742 -8.9106034 -21.3252) to (7.7058742 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.3252) to (7.7058742 8.9128388 21.3252) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) 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) = 0.29049907 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029267025 estimated relative force accuracy = 8.8136776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.518963 -5.0236628 60582.841 68862.124 24851.588 -2844.876 -29637.167 -45141.198 -115.84842 59790.615 67961.633 24526.61 -2807.6743 -29249.609 -44550.899 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13318 ave 13318 max 13318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734142 ave 734142 max 734142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734142 Ave neighs/atom = 599.78922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 50759.619335777824745 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 8.9150743000000005622 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 8.9150743000000005622 z final -21.335899699999998802 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 8.9150743000000005622 z final -21.335899699999998802 21.335899699999998802 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 8.9150743000000005622 z final -21.335899699999998802 21.335899699999998802 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 8.9150743000000005622 z final -21.335899699999998802 21.335899699999998802 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7078069999999998529 7.7078069999999998529 y final -8.9150743000000005622 8.9150743000000005622 z final -21.335899699999998802 21.335899699999998802 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.707807 -8.9128388 -21.33055) to (7.707807 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.33055) to (7.707807 8.9150743 21.33055) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) 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) = 0.29048598 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029287909 estimated relative force accuracy = 8.8199669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.5265 -5.0238888 58581.037 66807.838 22820.257 -2884.0085 -29610.118 -45098.528 -115.85363 57814.989 65934.209 22521.842 -2846.2951 -29222.914 -44508.787 Loop time of 6.41e-07 on 1 procs for 0 steps with 1224 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13313 ave 13313 max 13313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733656 ave 733656 max 733656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733656 Ave neighs/atom = 599.39216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 48757.01340802609775 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 8.9173097749999996608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 8.9173097749999996608 z final -21.341249724999997284 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 8.9173097749999996608 z final -21.341249724999997284 21.341249724999997284 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 8.9173097749999996608 z final -21.341249724999997284 21.341249724999997284 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 8.9173097749999996608 z final -21.341249724999997284 21.341249724999997284 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7097397499999997805 7.7097397499999997805 y final -8.9173097749999996608 8.9173097749999996608 z final -21.341249724999997284 21.341249724999997284 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7097397 -8.9150743 -21.3359) to (7.7097397 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.3359) to (7.7097397 8.9173098 21.3359) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) 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) = 0.29047288 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029308805 estimated relative force accuracy = 8.8262596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.534039 -5.0241061 56580.757 64755.241 20790.421 -2923.0839 -29583.023 -45055.955 -115.85864 55840.866 63908.454 20518.551 -2884.8596 -29196.174 -44466.771 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13233 ave 13233 max 13233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733110 ave 733110 max 733110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733110 Ave neighs/atom = 598.94608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 46755.956604768543912 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 8.9195452500000005358 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 8.9195452500000005358 z final -21.346599749999999318 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 8.9195452500000005358 z final -21.346599749999999318 21.346599749999999318 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 8.9195452500000005358 z final -21.346599749999999318 21.346599749999999318 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 8.9195452500000005358 z final -21.346599749999999318 21.346599749999999318 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7116725000000005963 7.7116725000000005963 y final -8.9195452500000005358 8.9195452500000005358 z final -21.346599749999999318 21.346599749999999318 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7116725 -8.9173098 -21.34125) to (7.7116725 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.34125) to (7.7116725 8.9195453 21.34125) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) 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) = 0.29045978 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029329713 estimated relative force accuracy = 8.8325559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.541578 -5.0243144 54582.379 62704.485 18762.795 -2962.1637 -29555.814 -45013.501 -115.86344 53868.62 61884.515 18517.439 -2923.4283 -29169.32 -44424.871 Loop time of 7.02e-07 on 1 procs for 0 steps with 1224 atoms 427.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732444 ave 732444 max 732444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732444 Ave neighs/atom = 598.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 44756.857976722647436 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 8.9217807250000014108 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 8.9217807250000014108 z final -21.3519497749999978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 8.9217807250000014108 z final -21.3519497749999978 21.3519497749999978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 8.9217807250000014108 z final -21.3519497749999978 21.3519497749999978 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 8.9217807250000014108 z final -21.3519497749999978 21.3519497749999978 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7136052499999996357 7.7136052499999996357 y final -8.9217807250000014108 8.9217807250000014108 z final -21.3519497749999978 21.3519497749999978 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7136052 -8.9195453 -21.3466) to (7.7136052 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.3466) to (7.7136052 8.9217807 21.3466) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) 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) = 0.29044669 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029350632 estimated relative force accuracy = 8.8388557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.549121 -5.0245138 52585.996 60655.811 16737.128 -3001.0569 -29528.752 -44970.966 -115.86804 51898.343 59862.631 16518.261 -2961.8129 -29142.613 -44382.893 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731946 ave 731946 max 731946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731946 Ave neighs/atom = 597.9951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 42759.744807913106342 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 8.9240162000000005094 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 8.9240162000000005094 z final -21.357299799999999834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 8.9240162000000005094 z final -21.357299799999999834 21.357299799999999834 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 8.9240162000000005094 z final -21.357299799999999834 21.357299799999999834 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 8.9240162000000005094 z final -21.357299799999999834 21.357299799999999834 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7155379999999995633 7.7155379999999995633 y final -8.9240162000000005094 8.9240162000000005094 z final -21.357299799999999834 21.357299799999999834 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.715538 -8.9217807 -21.35195) to (7.715538 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.35195) to (7.715538 8.9240162 21.35195) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) 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) = 0.2904336 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029371563 estimated relative force accuracy = 8.845159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.556665 -5.0247039 50591.711 58609.194 14713.511 -3039.9753 -29501.688 -44928.422 -115.87242 49930.137 57842.777 14521.106 -3000.2223 -29115.903 -44340.905 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731556 ave 731556 max 731556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731556 Ave neighs/atom = 597.67647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 40764.673645461189153 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 8.926251674999999608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 8.926251674999999608 z final -21.362649824999998316 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 8.926251674999999608 z final -21.362649824999998316 21.362649824999998316 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 8.926251674999999608 z final -21.362649824999998316 21.362649824999998316 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 8.926251674999999608 z final -21.362649824999998316 21.362649824999998316 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7174707499999994909 7.7174707499999994909 y final -8.926251674999999608 8.926251674999999608 z final -21.362649824999998316 21.362649824999998316 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7174707 -8.9240162 -21.3573) to (7.7174707 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.3573) to (7.7174707 8.9262517 21.3573) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) 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) = 0.29042051 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029392506 estimated relative force accuracy = 8.8514658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.564211 -5.0248854 48598.955 56564.364 12691.723 -3078.8649 -29474.661 -44885.995 -115.87661 47963.439 55824.687 12525.757 -3038.6034 -29089.228 -44299.033 Loop time of 7.41e-07 on 1 procs for 0 steps with 1224 atoms 404.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731082 ave 731082 max 731082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731082 Ave neighs/atom = 597.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38771.294424833402445 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 8.9284871500000004829 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 8.9284871500000004829 z final -21.36799985000000035 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 8.9284871500000004829 z final -21.36799985000000035 21.36799985000000035 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 8.9284871500000004829 z final -21.36799985000000035 21.36799985000000035 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 8.9284871500000004829 z final -21.36799985000000035 21.36799985000000035 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7194035000000003066 7.7194035000000003066 y final -8.9284871500000004829 8.9284871500000004829 z final -21.36799985000000035 21.36799985000000035 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7194035 -8.9262517 -21.36265) to (7.7194035 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.36265) to (7.7194035 8.9284872 21.36265) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) 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) = 0.29040742 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002941346 estimated relative force accuracy = 8.8577761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.571758 -5.0250575 46608.513 54521.588 10672.282 -3117.6644 -29447.495 -44843.58 -115.88058 45999.026 53808.624 10532.724 -3076.8955 -29062.418 -44257.173 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730428 ave 730428 max 730428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730428 Ave neighs/atom = 596.7549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36780.124650083089364 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 8.9307226250000013579 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 8.9307226250000013579 z final -21.373349874999998832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 8.9307226250000013579 z final -21.373349874999998832 21.373349874999998832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 8.9307226250000013579 z final -21.373349874999998832 21.373349874999998832 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 8.9307226250000013579 z final -21.373349874999998832 21.373349874999998832 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7213362500000002342 7.7213362500000002342 y final -8.9307226250000013579 8.9307226250000013579 z final -21.373349874999998832 21.373349874999998832 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7213363 -8.9284872 -21.368) to (7.7213363 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.368) to (7.7213363 8.9307226 21.368) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) 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) = 0.29039433 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029434426 estimated relative force accuracy = 8.8640899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.579307 -5.0252206 44619.883 52480.861 8654.6292 -3156.4038 -29420.613 -44801.216 -115.88434 44036.401 51794.583 8541.4549 -3115.1284 -29035.888 -44215.362 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729780 ave 729780 max 729780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729780 Ave neighs/atom = 596.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34790.812796787533443 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 8.9329581000000004565 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 8.9329581000000004565 z final -21.378699899999997314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 8.9329581000000004565 z final -21.378699899999997314 21.378699899999997314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 8.9329581000000004565 z final -21.378699899999997314 21.378699899999997314 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 8.9329581000000004565 z final -21.378699899999997314 21.378699899999997314 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7232690000000001618 7.7232690000000001618 y final -8.9329581000000004565 8.9329581000000004565 z final -21.378699899999997314 21.378699899999997314 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.723269 -8.9307226 -21.37335) to (7.723269 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.37335) to (7.723269 8.9329581 21.37335) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) 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) = 0.29038125 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029455403 estimated relative force accuracy = 8.8704072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.586856 -5.0253746 42633.543 50442.083 6639.0386 -3195.2038 -29393.703 -44758.846 -115.88789 42076.036 49782.465 6552.2216 -3153.421 -29009.33 -44173.546 Loop time of 7.41e-07 on 1 procs for 0 steps with 1224 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729177 ave 729177 max 729177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729177 Ave neighs/atom = 595.73284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32803.574350044298626 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 8.9351935749999995551 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 8.9351935749999995551 z final -21.384049924999999348 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 8.9351935749999995551 z final -21.384049924999999348 21.384049924999999348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 8.9351935749999995551 z final -21.384049924999999348 21.384049924999999348 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 8.9351935749999995551 z final -21.384049924999999348 21.384049924999999348 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7252017500000000894 7.7252017500000000894 y final -8.9351935749999995551 8.9351935749999995551 z final -21.384049924999999348 21.384049924999999348 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7252018 -8.9329581 -21.3787) to (7.7252018 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.3787) to (7.7252018 8.9351936 21.3787) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) 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) = 0.29036817 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029476392 estimated relative force accuracy = 8.876728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.594407 -5.0255199 40648.825 48405.158 4625.4244 -3233.951 -29366.734 -44716.384 -115.89124 40117.271 47772.176 4564.939 -3191.6615 -28982.713 -44131.64 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728586 ave 728586 max 728586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728586 Ave neighs/atom = 595.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 30818.128822839240456 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 8.93742905000000043 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 8.93742905000000043 z final -21.38939994999999783 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 8.93742905000000043 z final -21.38939994999999783 21.38939994999999783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 8.93742905000000043 z final -21.38939994999999783 21.38939994999999783 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 8.93742905000000043 z final -21.38939994999999783 21.38939994999999783 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7271345000000000169 7.7271345000000000169 y final -8.93742905000000043 8.93742905000000043 z final -21.38939994999999783 21.38939994999999783 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7271345 -8.9351936 -21.38405) to (7.7271345 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.38405) to (7.7271345 8.9374291 21.38405) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) 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) = 0.29035509 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029497393 estimated relative force accuracy = 8.8830523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.60196 -5.0256559 38665.843 46370.315 2613.7956 -3272.584 -29339.817 -44673.96 -115.89438 38160.22 45763.943 2579.6157 -3229.7893 -28956.148 -44089.77 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728103 ave 728103 max 728103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728103 Ave neighs/atom = 594.85539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28834.59294425560438 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 8.939664525000001305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 8.939664525000001305 z final -21.394749974999999864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 8.939664525000001305 z final -21.394749974999999864 21.394749974999999864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 8.939664525000001305 z final -21.394749974999999864 21.394749974999999864 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 8.939664525000001305 z final -21.394749974999999864 21.394749974999999864 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7290672499999999445 7.7290672499999999445 y final -8.939664525000001305 8.939664525000001305 z final -21.394749974999999864 21.394749974999999864 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7290672 -8.9374291 -21.3894) to (7.7290672 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.3894) to (7.7290672 8.9396645 21.3894) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) 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) = 0.29034201 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029518405 estimated relative force accuracy = 8.8893801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.609514 -5.025783 36684.729 44337.417 604.18094 -3311.262 -29312.925 -44631.611 -115.89731 36205.012 43757.628 596.28022 -3267.9615 -28929.608 -44047.975 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727686 ave 727686 max 727686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727686 Ave neighs/atom = 594.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26852.97346691142593 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 8.9419000000000004036 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 8.9419000000000004036 z final -21.400099999999998346 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 8.9419000000000004036 z final -21.400099999999998346 21.400099999999998346 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 8.9419000000000004036 z final -21.400099999999998346 21.400099999999998346 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 8.9419000000000004036 z final -21.400099999999998346 21.400099999999998346 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7309999999999998721 7.7309999999999998721 y final -8.9419000000000004036 8.9419000000000004036 z final -21.400099999999998346 21.400099999999998346 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.731 -8.9396645 -21.39475) to (7.731 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.39475) to (7.731 8.9419 21.39475) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) 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) = 0.29032893 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002953943 estimated relative force accuracy = 8.8957115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.61707 -5.0259011 34705.659 42306.438 -1403.4999 -3349.9634 -29286.088 -44589.347 -115.90003 34251.823 41753.208 -1385.1467 -3306.1568 -28903.122 -44006.264 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 544.5% 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727224 ave 727224 max 727224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727224 Ave neighs/atom = 594.13725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24873.294543487030751 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 8.9441354750000012785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 8.9441354750000012785 z final -21.40545002500000038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 8.9441354750000012785 z final -21.40545002500000038 21.40545002500000038 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 8.9441354750000012785 z final -21.40545002500000038 21.40545002500000038 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 8.9441354750000012785 z final -21.40545002500000038 21.40545002500000038 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7329327500000006879 7.7329327500000006879 y final -8.9441354750000012785 8.9441354750000012785 z final -21.40545002500000038 21.40545002500000038 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7329328 -8.9419 -21.4001) to (7.7329328 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.4001) to (7.7329328 8.9441355 21.4001) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) 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) = 0.29031586 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029560465 estimated relative force accuracy = 8.9020463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.624628 -5.0260104 32728.434 40277.276 -3409.2423 -3388.5627 -29259.24 -44547.064 -115.90255 32300.453 39750.581 -3364.6605 -3344.2513 -28876.624 -43964.533 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726693 ave 726693 max 726693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726693 Ave neighs/atom = 593.70343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22895.458045038976707 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 8.9463709500000003771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 8.9463709500000003771 z final -21.410800049999998862 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 8.9463709500000003771 z final -21.410800049999998862 21.410800049999998862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 8.9463709500000003771 z final -21.410800049999998862 21.410800049999998862 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 8.9463709500000003771 z final -21.410800049999998862 21.410800049999998862 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7348654999999997273 7.7348654999999997273 y final -8.9463709500000003771 8.9463709500000003771 z final -21.410800049999998862 21.410800049999998862 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7348655 -8.9441355 -21.40545) to (7.7348655 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.40545) to (7.7348655 8.946371 21.40545) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) 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) = 0.29030278 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029581513 estimated relative force accuracy = 8.9083847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.632187 -5.0261104 30753.051 38250.249 -5412.7747 -3427.0173 -29232.458 -44504.912 -115.90486 30350.901 37750.061 -5341.9933 -3382.2031 -28850.193 -43922.933 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726108 ave 726108 max 726108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726108 Ave neighs/atom = 593.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20919.656267704889615 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 8.9486064250000012521 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 8.9486064250000012521 z final -21.416150074999997344 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 8.9486064250000012521 z final -21.416150074999997344 21.416150074999997344 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 8.9486064250000012521 z final -21.416150074999997344 21.416150074999997344 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 8.9486064250000012521 z final -21.416150074999997344 21.416150074999997344 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7367982499999996548 7.7367982499999996548 y final -8.9486064250000012521 8.9486064250000012521 z final -21.416150074999997344 21.416150074999997344 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7367982 -8.946371 -21.4108) to (7.7367982 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.4108) to (7.7367982 8.9486064 21.4108) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) 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) = 0.29028971 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029602572 estimated relative force accuracy = 8.9147265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.639747 -5.0262014 28779.671 36225.076 -7414.4217 -3465.4602 -29205.641 -44462.613 -115.90696 28403.327 35751.37 -7317.4653 -3420.1433 -28823.727 -43881.187 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 544.5% 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725682 ave 725682 max 725682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725682 Ave neighs/atom = 592.87745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18945.74385030439953 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 8.9508418999999985743 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 8.9508418999999985743 z final -21.421500099999995825 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 8.9508418999999985743 z final -21.421500099999995825 21.421500099999995825 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 8.9508418999999985743 z final -21.421500099999995825 21.421500099999995825 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 8.9508418999999985743 z final -21.421500099999995825 21.421500099999995825 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7387309999999986942 7.7387309999999986942 y final -8.9508418999999985743 8.9508418999999985743 z final -21.421500099999995825 21.421500099999995825 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.738731 -8.9486064 -21.41615) to (7.738731 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.41615) to (7.738731 8.9508419 21.41615) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) 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) = 0.29027664 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029623642 estimated relative force accuracy = 8.9210719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.64731 -5.0262836 26808.089 34201.913 -9414.0093 -3503.8288 -29179.042 -44420.389 -115.90885 26457.527 33754.664 -9290.9048 -3458.0102 -28797.475 -43839.515 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725166 ave 725166 max 725166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725166 Ave neighs/atom = 592.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16973.76186873595725 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 8.9530773749999994493 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 8.9530773749999994493 z final -21.42685012499999786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 8.9530773749999994493 z final -21.42685012499999786 21.42685012499999786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 8.9530773749999994493 z final -21.42685012499999786 21.42685012499999786 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 8.9530773749999994493 z final -21.42685012499999786 21.42685012499999786 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.74066374999999951 7.74066374999999951 y final -8.9530773749999994493 8.9530773749999994493 z final -21.42685012499999786 21.42685012499999786 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7406637 -8.9508419 -21.4215) to (7.7406637 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.4215) to (7.7406637 8.9530774 21.4215) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) 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) = 0.29026357 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029644725 estimated relative force accuracy = 8.9274208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.654873 -5.0263566 24838.375 32180.632 -11411.564 -3542.2456 -29152.277 -44378.144 -115.91054 24513.57 31759.814 -11262.338 -3495.9246 -28771.06 -43797.823 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724509 ave 724509 max 724509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724509 Ave neighs/atom = 591.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15003.682343133463291 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 8.9553128500000003243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 8.9553128500000003243 z final -21.432200149999999894 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 8.9553128500000003243 z final -21.432200149999999894 21.432200149999999894 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 8.9553128500000003243 z final -21.432200149999999894 21.432200149999999894 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 8.9553128500000003243 z final -21.432200149999999894 21.432200149999999894 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7425965000000003258 7.7425965000000003258 y final -8.9553128500000003243 8.9553128500000003243 z final -21.432200149999999894 21.432200149999999894 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7425965 -8.9530774 -21.42685) to (7.7425965 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.42685) to (7.7425965 8.9553129 21.42685) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) 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) = 0.29025051 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029665819 estimated relative force accuracy = 8.9337731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.662438 -5.0264205 22870.363 30161.333 -13406.973 -3580.498 -29125.515 -44336.051 -115.91201 22571.294 29766.922 -13231.654 -3533.6768 -28744.648 -43756.28 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724104 ave 724104 max 724104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724104 Ave neighs/atom = 591.58824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13035.520540523342788 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 8.9575483249999994229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 8.9575483249999994229 z final -21.437550174999994823 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 8.9575483249999994229 z final -21.437550174999994823 21.437550174999994823 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 8.9575483249999994229 z final -21.437550174999994823 21.437550174999994823 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 8.9575483249999994229 z final -21.437550174999994823 21.437550174999994823 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7445292499999993652 7.7445292499999993652 y final -8.9575483249999994229 8.9575483249999994229 z final -21.437550174999994823 21.437550174999994823 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7445292 -8.9553129 -21.4322) to (7.7445292 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.4322) to (7.7445292 8.9575483 21.4322) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) 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) = 0.29023744 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029686924 estimated relative force accuracy = 8.940129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.670005 -5.0264755 20904.332 28144.006 -15400.393 -3618.741 -29098.963 -44293.986 -115.91328 20630.972 27775.975 -15199.006 -3571.4197 -28718.444 -43714.765 Loop time of 9.61e-07 on 1 procs for 0 steps with 1224 atoms 416.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13029 ave 13029 max 13029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723564 ave 723564 max 723564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723564 Ave neighs/atom = 591.14706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11069.313496895963908 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 variable argminstep string $(v_stepnum) variable argminstep string 7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 8.9597838000000002978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 8.9597838000000002978 z final -21.442900199999996858 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 8.9597838000000002978 z final -21.442900199999996858 21.442900199999996858 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 8.9597838000000002978 z final -21.442900199999996858 21.442900199999996858 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 8.9597838000000002978 z final -21.442900199999996858 21.442900199999996858 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7464620000000001809 7.7464620000000001809 y final -8.9597838000000002978 8.9597838000000002978 z final -21.442900199999996858 21.442900199999996858 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.746462 -8.9575483 -21.43755) to (7.746462 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.43755) to (7.746462 8.9597838 21.43755) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) 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) = 0.29022438 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029708041 estimated relative force accuracy = 8.9464884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.677573 -5.0265213 18940.323 26128.688 -17391.966 -3656.9478 -29072.234 -44251.866 -115.91434 18692.646 25787.01 -17164.536 -3609.1269 -28692.065 -43673.196 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723021 ave 723021 max 723021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723021 Ave neighs/atom = 590.70343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9105.0399391745158937 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 variable argminstep string $(v_stepnum) variable argminstep string 8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 8.9620192750000011728 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 8.9620192750000011728 z final -21.448250224999998892 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 8.9620192750000011728 z final -21.448250224999998892 21.448250224999998892 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 8.9620192750000011728 z final -21.448250224999998892 21.448250224999998892 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 8.9620192750000011728 z final -21.448250224999998892 21.448250224999998892 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7483947500000001085 7.7483947500000001085 y final -8.9620192750000011728 8.9620192750000011728 z final -21.448250224999998892 21.448250224999998892 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7483948 -8.9597838 -21.4429) to (7.7483948 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.4429) to (7.7483948 8.9620193 21.4429) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) 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) = 0.29021132 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002972917 estimated relative force accuracy = 8.9528514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.685142 -5.0265581 16978.154 24115.206 -19381.529 -3695.3941 -29045.653 -44209.846 -115.91519 16756.135 23799.858 -19128.082 -3647.0704 -28665.831 -43631.726 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722571 ave 722571 max 722571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722571 Ave neighs/atom = 590.33578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7142.6369984543462124 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 variable argminstep string $(v_stepnum) variable argminstep string 9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 8.9642547500000002714 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 8.9642547500000002714 z final -21.453600249999997374 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 8.9642547500000002714 z final -21.453600249999997374 21.453600249999997374 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 8.9642547500000002714 z final -21.453600249999997374 21.453600249999997374 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 8.9642547500000002714 z final -21.453600249999997374 21.453600249999997374 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7503274999999991479 7.7503274999999991479 y final -8.9642547500000002714 8.9642547500000002714 z final -21.453600249999997374 21.453600249999997374 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7503275 -8.9620193 -21.44825) to (7.7503275 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.44825) to (7.7503275 8.9642548 21.44825) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) 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) = 0.29019826 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029750311 estimated relative force accuracy = 8.9592178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.692714 -5.0265862 15017.739 22103.656 -21369.35 -3733.6676 -29019.003 -44167.83 -115.91583 14821.356 21814.613 -21089.908 -3684.8434 -28639.53 -43590.26 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721983 ave 721983 max 721983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721983 Ave neighs/atom = 589.85539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5182.0200252099193676 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 variable argminstep string $(v_stepnum) variable argminstep string 10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 8.9664902250000011463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 8.9664902250000011463 z final -21.458950274999999408 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 8.9664902250000011463 z final -21.458950274999999408 21.458950274999999408 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 8.9664902250000011463 z final -21.458950274999999408 21.458950274999999408 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 8.9664902250000011463 z final -21.458950274999999408 21.458950274999999408 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7522602499999999637 7.7522602499999999637 y final -8.9664902250000011463 8.9664902250000011463 z final -21.458950274999999408 21.458950274999999408 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7522602 -8.9642548 -21.4536) to (7.7522602 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.4536) to (7.7522602 8.9664902 21.4536) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) 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) = 0.29018521 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029771463 estimated relative force accuracy = 8.9655877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.700288 -5.026605 13059.415 20093.999 -23355.012 -3771.7794 -28992.293 -44125.827 -115.91627 12888.641 19831.235 -23049.605 -3722.4568 -28613.169 -43548.805 Loop time of 5.62e-07 on 1 procs for 0 steps with 1224 atoms 355.9% 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 | | 5.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721452 ave 721452 max 721452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721452 Ave neighs/atom = 589.42157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3223.4236486457334649 variable argminscale string $(v_currscale) variable argminscale string 1.0027500000000000302 variable argminstep string $(v_stepnum) variable argminstep string 11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 8.9687257000000002449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 8.9687257000000002449 z final -21.464300299999994337 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 8.9687257000000002449 z final -21.464300299999994337 21.464300299999994337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 8.9687257000000002449 z final -21.464300299999994337 21.464300299999994337 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 8.9687257000000002449 z final -21.464300299999994337 21.464300299999994337 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7541929999999990031 7.7541929999999990031 y final -8.9687257000000002449 8.9687257000000002449 z final -21.464300299999994337 21.464300299999994337 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.754193 -8.9664902 -21.45895) to (7.754193 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.45895) to (7.754193 8.9687257 21.45895) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) 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) = 0.29017215 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029792627 estimated relative force accuracy = 8.9719612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.707862 -5.026615 11102.696 18086.361 -25338.842 -3809.8417 -28965.696 -44083.751 -115.9165 10957.509 17849.85 -25007.492 -3760.0214 -28586.919 -43507.28 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721035 ave 721035 max 721035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721035 Ave neighs/atom = 589.08088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1266.6223017794618499 variable argminscale string $(v_currscale) variable argminscale string 1.0029999999999998916 variable argminstep string $(v_stepnum) variable argminstep string 12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7561257 -8.9687257 -21.4643) to (7.7561257 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.4643) to (7.7561257 8.9709612 21.4643) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) 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) = 0.2901591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029813803 estimated relative force accuracy = 8.9783381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.715439 -5.026616 9147.8145 16080.518 -27320.704 -3847.9366 -28939.074 -44041.777 -115.91652 9028.191 15870.237 -26963.438 -3797.6182 -28560.645 -43465.854 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720465 ave 720465 max 720465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720465 Ave neighs/atom = 588.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 688.33658821956794327 variable argminscale string $(v_currscale) variable argminscale string 1.0032499999999999751 variable argminstep string $(v_stepnum) variable argminstep string 13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 8.9731966500000002185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 8.9731966500000002185 z final -21.475000349999998406 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 8.9731966500000002185 z final -21.475000349999998406 21.475000349999998406 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 8.9731966500000002185 z final -21.475000349999998406 21.475000349999998406 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 8.9731966500000002185 z final -21.475000349999998406 21.475000349999998406 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7580585000000006346 7.7580585000000006346 y final -8.9731966500000002185 8.9731966500000002185 z final -21.475000349999998406 21.475000349999998406 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7580585 -8.9709612 -21.46965) to (7.7580585 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.46965) to (7.7580585 8.9731967 21.46965) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) 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) = 0.29014605 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002983499 estimated relative force accuracy = 8.9847186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.723017 -5.0266076 7195.0403 14076.619 -29300.308 -3885.8782 -28912.431 -43999.667 -115.91633 7100.9527 13892.543 -28917.156 -3835.0636 -28534.351 -43424.295 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13011 ave 13011 max 13011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719814 ave 719814 max 719814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719814 Ave neighs/atom = 588.08333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 8.9754321249999993171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 8.9754321249999993171 z final -21.480350374999996887 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 8.9754321249999993171 z final -21.480350374999996887 21.480350374999996887 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 8.9754321249999993171 z final -21.480350374999996887 21.480350374999996887 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 8.9754321249999993171 z final -21.480350374999996887 21.480350374999996887 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.759991249999999674 7.759991249999999674 y final -8.9754321249999993171 8.9754321249999993171 z final -21.480350374999996887 21.480350374999996887 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7599912 -8.9731967 -21.475) to (7.7599912 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.475) to (7.7599912 8.9754321 21.475) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) 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) = 0.290133 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029856189 estimated relative force accuracy = 8.9911026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.730594 -5.0265906 5243.8969 12074.535 -31278.236 -3923.9584 -28885.937 -43957.715 -115.91593 5175.3239 11916.639 -30869.219 -3872.6458 -28508.203 -43382.891 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719283 ave 719283 max 719283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719283 Ave neighs/atom = 587.64951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 8.977667600000000192 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 8.977667600000000192 z final -21.485700399999998922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 8.977667600000000192 z final -21.485700399999998922 21.485700399999998922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 8.977667600000000192 z final -21.485700399999998922 21.485700399999998922 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 8.977667600000000192 z final -21.485700399999998922 21.485700399999998922 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7619239999999996016 7.7619239999999996016 y final -8.977667600000000192 8.977667600000000192 z final -21.485700399999998922 21.485700399999998922 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.761924 -8.9754321 -21.48035) to (7.761924 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.48035) to (7.761924 8.9776676 21.48035) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) 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) = 0.29011995 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029877399 estimated relative force accuracy = 8.9974901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.738174 -5.0265639 3294.7751 10074.756 -33254.139 -3962.0232 -28859.387 -43915.92 -115.91532 3251.6902 9943.011 -32819.284 -3910.2128 -28482 -43341.643 Loop time of 7.01e-07 on 1 procs for 0 steps with 1224 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718809 ave 718809 max 718809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718809 Ave neighs/atom = 587.26225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 8.979903075000001067 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 8.979903075000001067 z final -21.491050425000000956 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 8.979903075000001067 z final -21.491050425000000956 21.491050425000000956 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 8.979903075000001067 z final -21.491050425000000956 21.491050425000000956 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 8.979903075000001067 z final -21.491050425000000956 21.491050425000000956 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7638567500000004173 7.7638567500000004173 y final -8.979903075000001067 8.979903075000001067 z final -21.491050425000000956 21.491050425000000956 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7638568 -8.9776676 -21.4857) to (7.7638568 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.4857) to (7.7638568 8.9799031 21.4857) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) 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) = 0.2901069 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029898621 estimated relative force accuracy = 9.0038811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.745757 -5.0265283 1347.501 8076.8302 -35228.061 -3999.95 -28832.89 -43874.094 -115.9145 1329.8801 7971.2117 -34767.393 -3947.6437 -28455.85 -43300.365 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718467 ave 718467 max 718467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718467 Ave neighs/atom = 586.98284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 8.9821385500000001656 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 8.9821385500000001656 z final -21.496400449999995885 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 8.9821385500000001656 z final -21.496400449999995885 21.496400449999995885 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 8.9821385500000001656 z final -21.496400449999995885 21.496400449999995885 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 8.9821385500000001656 z final -21.496400449999995885 21.496400449999995885 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7657894999999994567 7.7657894999999994567 y final -8.9821385500000001656 8.9821385500000001656 z final -21.496400449999995885 21.496400449999995885 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7657895 -8.9799031 -21.49105) to (7.7657895 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.49105) to (7.7657895 8.9821386 21.49105) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) 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) = 0.29009386 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029919855 estimated relative force accuracy = 9.0102756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.753342 -5.026484 -597.96837 6080.8082 -37199.994 -4037.7795 -28806.369 -43832.359 -115.91348 -590.1489 6001.2911 -36713.539 -3984.9785 -28429.676 -43259.175 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13001 ave 13001 max 13001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717945 ave 717945 max 717945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717945 Ave neighs/atom = 586.55637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 8.9843740250000010406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 8.9843740250000010406 z final -21.50175047499999792 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 8.9843740250000010406 z final -21.50175047499999792 21.50175047499999792 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 8.9843740250000010406 z final -21.50175047499999792 21.50175047499999792 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 8.9843740250000010406 z final -21.50175047499999792 21.50175047499999792 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7677222500000002725 7.7677222500000002725 y final -8.9843740250000010406 8.9843740250000010406 z final -21.50175047499999792 21.50175047499999792 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7677223 -8.9821386 -21.4964) to (7.7677223 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.4964) to (7.7677223 8.984374 21.4964) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) 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) = 0.29008082 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029941101 estimated relative force accuracy = 9.0166736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.760928 -5.0264308 -2541.8058 4086.3561 -39170.142 -4075.6314 -28779.981 -43790.557 -115.91225 -2508.5673 4032.9199 -38657.925 -4022.3355 -28403.632 -43217.919 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13001 ave 13001 max 13001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717423 ave 717423 max 717423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717423 Ave neighs/atom = 586.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 8.9866095000000001392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 8.9866095000000001392 z final -21.507100499999996401 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 8.9866095000000001392 z final -21.507100499999996401 21.507100499999996401 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 8.9866095000000001392 z final -21.507100499999996401 21.507100499999996401 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 8.9866095000000001392 z final -21.507100499999996401 21.507100499999996401 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7696549999999993119 7.7696549999999993119 y final -8.9866095000000001392 8.9866095000000001392 z final -21.507100499999996401 21.507100499999996401 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.769655 -8.984374 -21.50175) to (7.769655 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.50175) to (7.769655 8.9866095 21.50175) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) 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) = 0.29006778 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029962358 estimated relative force accuracy = 9.0230751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.768515 -5.0263683 -4483.4972 2094.064 -41138.018 -4113.5124 -28753.609 -43748.778 -115.91081 -4424.8677 2066.6805 -40600.068 -4059.7211 -28377.606 -43176.687 Loop time of 5.82e-07 on 1 procs for 0 steps with 1224 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13001 ave 13001 max 13001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716910 ave 716910 max 716910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716910 Ave neighs/atom = 585.71078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 688.33658821956794327 found at scale 1.0032499999999999751 at step number 13 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7561257499999998188 7.7561257499999998188 y final -8.9709611749999993435 8.9709611749999993435 z final -21.469650324999996371 21.469650324999996371 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7561257 -8.9866095 -21.5071) to (7.7561257 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.5071) to (7.7561257 8.9709612 21.5071) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) 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) = 0.2901591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029813803 estimated relative force accuracy = 8.9783381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic 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) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_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 -5.026616 9147.8145 16080.518 -27320.704 -3847.9366 -28939.074 -44041.777 -115.91652 9028.191 15870.237 -26963.438 -3797.6182 -28560.645 -43465.854 349 0 -5.0299326 -31.027345 -29.632201 -31.393875 -0.83022099 -86.940283 -3.0186996 -115.993 -30.621609 -29.244708 -30.983346 -0.81936441 -85.803388 -2.9792248 Loop time of 10.2103 on 1 procs for 349 steps with 1224 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -115.916519687596 -115.993002143026 -115.993002143026 Force two-norm initial, final = 6767.0968 10.636372 Force max component initial, final = 4699.4814 5.4289284 Final line search alpha, max atom move = 7.1952506e-08 3.90625e-07 Iterations, force evaluations = 349 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4202 | 5.4202 | 5.4202 | 0.0 | 53.09 Bond | 0.33811 | 0.33811 | 0.33811 | 0.0 | 3.31 Kspace | 1.7205 | 1.7205 | 1.7205 | 0.0 | 16.85 Neigh | 0.027763 | 0.027763 | 0.027763 | 0.0 | 0.27 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0016151 | 0.0016151 | 0.0016151 | 0.0 | 0.02 Other | | 2.685 | | | 26.30 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720969 ave 720969 max 720969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720969 Ave neighs/atom = 589.02696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 1 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088493 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065817 estimated relative force accuracy = 8.4519374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic 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) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 28.514738 -5.0299327 -31.245737 -29.923063 -31.375109 -0.80680091 -86.974639 -3.010694 -115.993 -30.837145 -29.531767 -30.964825 -0.79625059 -85.837295 -2.9713239 1000 0.00090522978 -5.75571 -1840.9795 -12297.838 1223.4335 -3280.5164 428.97112 967.20348 -132.72983 -1816.9055 -12137.023 1207.435 -3237.618 423.36158 954.55562 2000 0.001230238 -5.7557765 -1879.2062 -12458.721 819.81269 -3256.6581 852.99823 650.21327 -132.73136 -1854.6323 -12295.801 809.09222 -3214.0716 841.8438 641.71061 3000 0.00035700973 -5.755792 -1860.6831 -12429.399 936.85637 -3270.2183 799.23527 635.34173 -132.73172 -1836.3514 -12266.863 924.60535 -3227.4546 788.78389 627.03354 3057 0.00030593924 -5.7557921 -1860.898 -12429.699 935.82914 -3270.0651 799.53903 635.40116 -132.73172 -1836.5636 -12267.159 923.59156 -3227.3033 789.08367 627.09219 Loop time of 54.6495 on 1 procs for 2708 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -115.993004771899 -132.731719740025 -132.731719644283 Force two-norm initial, final = 10426.388 0.23055986 Force max component initial, final = 657.56547 0.0070551266 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2708 2713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.933 | 39.933 | 39.933 | 0.0 | 73.07 Bond | 2.2095 | 2.2095 | 2.2095 | 0.0 | 4.04 Kspace | 12.314 | 12.314 | 12.314 | 0.0 | 22.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 0.22 Output | 0.0002329 | 0.0002329 | 0.0002329 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07245 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13050 ave 13050 max 13050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720651 ave 720651 max 720651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720651 Ave neighs/atom = 588.76716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7653554336820818094 variable xhi_orig string $(xhi) variable xhi_orig string 7.7653554336820818094 variable ylo_orig string $(ylo) variable ylo_orig string -9.0040441505143284928 variable yhi_orig string $(yhi) variable yhi_orig string 9.0040441505143284928 variable zlo_orig string $(zlo) variable zlo_orig string -21.354200237889394032 variable zhi_orig string $(zhi) variable zhi_orig string 21.354200237889394032 variable xy_orig string $(xy) variable xy_orig string 0.013745627266897790172 variable xz_orig string $(xz) variable xz_orig string -0.40024431229388274245 variable yz_orig string $(yz) variable yz_orig string -0.58775677778162593867 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 8.9590239297617575431 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 8.9590239297617575431 z final -21.247429236699947097 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 8.9590239297617575431 z final -21.247429236699947097 21.247429236699947097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 8.9590239297617575431 z final -21.247429236699947097 21.247429236699947097 xy final 0.013676899130563300797 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 8.9590239297617575431 z final -21.247429236699947097 21.247429236699947097 xy final 0.013676899130563300797 xz final -0.39824309073241331847 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.726528656513671045 7.726528656513671045 y final -8.9590239297617575431 8.9590239297617575431 z final -21.247429236699947097 21.247429236699947097 xy final 0.013676899130563300797 xz final -0.39824309073241331847 yz final -0.58481799389271782452 remap Changing box ... triclinic box = (-7.7265287 -9.0040442 -21.3542) to (7.7265287 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.3542) to (7.7265287 8.9590239 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013676899 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013676899 -0.39824309 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013676899 -0.39824309 -0.58481799) 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) = 0.29114396 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027673016 estimated relative force accuracy = 8.3336466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.3062149 -5.7543781 37904.554 28523.536 41583.392 -2870.3082 -131.63914 -185.39797 -132.69911 37408.886 28150.541 41039.618 -2832.774 -129.91773 -182.97357 Loop time of 7.21e-07 on 1 procs for 0 steps with 1224 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733533 ave 733533 max 733533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733533 Ave neighs/atom = 599.29167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35533.014809799402428 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 8.9612749407993845807 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 8.9612749407993845807 z final -21.252767786759417135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 8.9612749407993845807 z final -21.252767786759417135 21.252767786759417135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 8.9612749407993845807 z final -21.252767786759417135 21.252767786759417135 xy final 0.013680335537380025959 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 8.9612749407993845807 z final -21.252767786759417135 21.252767786759417135 xy final 0.013680335537380025959 xz final -0.39834315181048679522 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7284699953720918941 7.7284699953720918941 y final -8.9612749407993845807 8.9612749407993845807 z final -21.252767786759417135 21.252767786759417135 xy final 0.013680335537380025959 xz final -0.39834315181048679522 yz final -0.58496493308716324133 remap Changing box ... triclinic box = (-7.72847 -8.9590239 -21.247429) to (7.72847 8.9590239 21.247429) with tilt (0.013676899 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.247429) to (7.72847 8.9612749 21.247429) with tilt (0.013676899 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013676899 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013680336 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013680336 -0.39834315 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013680336 -0.39834315 -0.58496493) 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) = 0.291131 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027692552 estimated relative force accuracy = 8.3395298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.2909257 -5.7545357 35897.931 26457.232 39531.501 -2890.5974 -84.628068 -144.061 -132.70275 35428.503 26111.258 39014.558 -2852.7978 -83.521409 -142.17716 Loop time of 6.81e-07 on 1 procs for 0 steps with 1224 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733059 ave 733059 max 733059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733059 Ave neighs/atom = 598.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33518.10631477014249 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 8.963525951837015171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 8.963525951837015171 z final -21.258106336818894277 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 8.963525951837015171 z final -21.258106336818894277 21.258106336818894277 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 8.963525951837015171 z final -21.258106336818894277 21.258106336818894277 xy final 0.013683771944196751122 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 8.963525951837015171 z final -21.258106336818894277 21.258106336818894277 xy final 0.013683771944196751122 xz final -0.39844321288856027197 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7304113342305127432 7.7304113342305127432 y final -8.963525951837015171 8.963525951837015171 z final -21.258106336818894277 21.258106336818894277 xy final 0.013683771944196751122 xz final -0.39844321288856027197 yz final -0.58511187228160865814 remap Changing box ... triclinic box = (-7.7304113 -8.9612749 -21.252768) to (7.7304113 8.9612749 21.252768) with tilt (0.013680336 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.252768) to (7.7304113 8.963526 21.252768) with tilt (0.013680336 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013680336 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013683772 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013683772 -0.39844321 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013683772 -0.39844321 -0.58511187) 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) = 0.29111803 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027712099 estimated relative force accuracy = 8.3454163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.27563484 -5.7546843 33893.195 24392.895 37481.737 -2910.9513 -37.629763 -102.78686 -132.70617 33449.983 24073.916 36991.598 -2872.8856 -37.137689 -101.44274 Loop time of 6.11e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732690 ave 732690 max 732690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732690 Ave neighs/atom = 598.60294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31505.165674974487047 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 8.9657769628746422086 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 8.9657769628746422086 z final -21.263444886878364315 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 8.9657769628746422086 z final -21.263444886878364315 21.263444886878364315 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 8.9657769628746422086 z final -21.263444886878364315 21.263444886878364315 xy final 0.01368720835101347455 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 8.9657769628746422086 z final -21.263444886878364315 21.263444886878364315 xy final 0.01368720835101347455 xz final -0.39854327396663374872 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7323526730889327041 7.7323526730889327041 y final -8.9657769628746422086 8.9657769628746422086 z final -21.263444886878364315 21.263444886878364315 xy final 0.01368720835101347455 xz final -0.39854327396663374872 yz final -0.58525881147605407495 remap Changing box ... triclinic box = (-7.7323527 -8.963526 -21.258106) to (7.7323527 8.963526 21.258106) with tilt (0.013683772 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.258106) to (7.7323527 8.965777 21.258106) with tilt (0.013683772 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013683772 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013687208 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013687208 -0.39854327 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013687208 -0.39854327 -0.58525881) 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) = 0.29110507 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027731657 estimated relative force accuracy = 8.3513061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.26034293 -5.7548238 31890.351 22330.195 35434.049 -2931.201 9.220922 -61.510176 -132.70939 31473.33 22038.189 34970.687 -2892.8705 9.1003424 -60.705824 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732351 ave 732351 max 732351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732351 Ave neighs/atom = 598.32598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29494.068770835419855 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 8.9680279739122710225 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 8.9680279739122710225 z final -21.268783436937837905 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 8.9680279739122710225 z final -21.268783436937837905 21.268783436937837905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 8.9680279739122710225 z final -21.268783436937837905 21.268783436937837905 xy final 0.013690644757830199713 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 8.9680279739122710225 z final -21.268783436937837905 21.268783436937837905 xy final 0.013690644757830199713 xz final -0.39864333504470722547 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7342940119473535532 7.7342940119473535532 y final -8.9680279739122710225 8.9680279739122710225 z final -21.268783436937837905 21.268783436937837905 xy final 0.013690644757830199713 xz final -0.39864333504470722547 yz final -0.58540575067049938074 remap Changing box ... triclinic box = (-7.734294 -8.965777 -21.263445) to (7.734294 8.965777 21.263445) with tilt (0.013687208 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.263445) to (7.734294 8.968028 21.263445) with tilt (0.013687208 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013687208 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013690645 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013690645 -0.39864334 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013690645 -0.39864334 -0.58540575) 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) = 0.2910921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027751226 estimated relative force accuracy = 8.3571992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.24504992 -5.7549542 29889.396 20269.555 33388.421 -2951.3064 56.05528 -20.272563 -132.7124 29498.54 20004.495 32951.809 -2912.713 55.32226 -20.007464 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732009 ave 732009 max 732009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732009 Ave neighs/atom = 598.04657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27484.948241171718109 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 8.9702789849498998365 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 8.9702789849498998365 z final -21.274121986997307943 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 8.9702789849498998365 z final -21.274121986997307943 21.274121986997307943 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 8.9702789849498998365 z final -21.274121986997307943 21.274121986997307943 xy final 0.013694081164646923141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 8.9702789849498998365 z final -21.274121986997307943 21.274121986997307943 xy final 0.013694081164646923141 xz final -0.39874339612278064671 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7362353508057735141 7.7362353508057735141 y final -8.9702789849498998365 8.9702789849498998365 z final -21.274121986997307943 21.274121986997307943 xy final 0.013694081164646923141 xz final -0.39874339612278064671 yz final -0.58555268986494479755 remap Changing box ... triclinic box = (-7.7362354 -8.968028 -21.268783) to (7.7362354 8.968028 21.268783) with tilt (0.013690645 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.268783) to (7.7362354 8.970279 21.268783) with tilt (0.013690645 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013690645 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013694081 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013694081 -0.3987434 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013694081 -0.3987434 -0.58555269) 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) = 0.29107914 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027770806 estimated relative force accuracy = 8.3630956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.22975473 -5.7550752 27890.473 18211.238 31344.797 -2971.1966 102.84428 21.007043 -132.71519 27525.757 17973.095 30934.91 -2932.343 101.49942 20.732339 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731703 ave 731703 max 731703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731703 Ave neighs/atom = 597.79657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25477.920577098859212 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 8.9725299959875286504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 8.9725299959875286504 z final -21.279460537056781533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 8.9725299959875286504 z final -21.279460537056781533 21.279460537056781533 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 8.9725299959875286504 z final -21.279460537056781533 21.279460537056781533 xy final 0.013697517571463648303 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 8.9725299959875286504 z final -21.279460537056781533 21.279460537056781533 xy final 0.013697517571463648303 xz final -0.39884345720085417897 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7381766896641952513 7.7381766896641952513 y final -8.9725299959875286504 8.9725299959875286504 z final -21.279460537056781533 21.279460537056781533 xy final 0.013697517571463648303 xz final -0.39884345720085417897 yz final -0.58569962905939032538 remap Changing box ... triclinic box = (-7.7381767 -8.970279 -21.274122) to (7.7381767 8.970279 21.274122) with tilt (0.013694081 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.274122) to (7.7381767 8.97253 21.274122) with tilt (0.013694081 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013694081 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013697518 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013697518 -0.39884346 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013697518 -0.39884346 -0.58569963) 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) = 0.29106618 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027790396 estimated relative force accuracy = 8.3689953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.21445777 -5.755187 25893.482 16154.792 29303.182 -2991.15 149.59025 62.291266 -132.71777 25554.88 15943.54 28919.993 -2952.0355 147.6341 61.4767 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13101 ave 13101 max 13101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731310 ave 731310 max 731310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731310 Ave neighs/atom = 597.47549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23472.804178571368539 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 8.9747810070251574643 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 8.9747810070251574643 z final -21.284799087116255123 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 8.9747810070251574643 z final -21.284799087116255123 21.284799087116255123 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 8.9747810070251574643 z final -21.284799087116255123 21.284799087116255123 xy final 0.013700953978280373466 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 8.9747810070251574643 z final -21.284799087116255123 21.284799087116255123 xy final 0.013700953978280373466 xz final -0.39894351827892765572 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7401180285226152122 7.7401180285226152122 y final -8.9747810070251574643 8.9747810070251574643 z final -21.284799087116255123 21.284799087116255123 xy final 0.013700953978280373466 xz final -0.39894351827892765572 yz final -0.58584656825383563117 remap Changing box ... triclinic box = (-7.740118 -8.97253 -21.279461) to (7.740118 8.97253 21.279461) with tilt (0.013697518 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.279461) to (7.740118 8.974781 21.279461) with tilt (0.013697518 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013697518 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013700954 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013700954 -0.39894352 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013700954 -0.39894352 -0.58584657) 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) = 0.29105323 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027809998 estimated relative force accuracy = 8.3748983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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) 3057 0.19916015 -5.7552894 23898.66 14100.698 27263.776 -3010.9325 196.3635 103.59868 -132.72013 23586.144 13916.307 26907.255 -2971.5593 193.7957 102.24395 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13074 ave 13074 max 13074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730851 ave 730851 max 730851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730851 Ave neighs/atom = 597.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21469.90161541127236 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 8.9770320180627862783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 8.9770320180627862783 z final -21.29013763717572516 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 8.9770320180627862783 z final -21.29013763717572516 21.29013763717572516 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 8.9770320180627862783 z final -21.29013763717572516 21.29013763717572516 xy final 0.013704390385097096894 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 8.9770320180627862783 z final -21.29013763717572516 21.29013763717572516 xy final 0.013704390385097096894 xz final -0.39904357935700107696 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7420593673810351731 7.7420593673810351731 y final -8.9770320180627862783 8.9770320180627862783 z final -21.29013763717572516 21.29013763717572516 xy final 0.013704390385097096894 xz final -0.39904357935700107696 yz final -0.58599350744828104798 remap Changing box ... triclinic box = (-7.7420594 -8.974781 -21.284799) to (7.7420594 8.974781 21.284799) with tilt (0.013700954 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.284799) to (7.7420594 8.977032 21.284799) with tilt (0.013700954 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.013700954 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.01370439 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.01370439 -0.39904358 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.01370439 -0.39904358 -0.58599351) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104027 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027829611 estimated relative force accuracy = 8.3808046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.18386 -5.7553828 21905.794 12048.28 25226.405 -3031.011 243.09756 144.85351 -132.72228 21619.338 11890.728 24896.526 -2991.3753 239.91863 142.9593 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13058 ave 13058 max 13058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730404 ave 730404 max 730404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730404 Ave neighs/atom = 596.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19468.864195944730454 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 8.9792830291004133159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 8.9792830291004133159 z final -21.295476187235198751 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 8.9792830291004133159 z final -21.295476187235198751 21.295476187235198751 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 8.9792830291004133159 z final -21.295476187235198751 21.295476187235198751 xy final 0.013707826791913820322 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 8.9792830291004133159 z final -21.295476187235198751 21.295476187235198751 xy final 0.013707826791913820322 xz final -0.39914364043507455371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7440007062394560222 7.7440007062394560222 y final -8.9792830291004133159 8.9792830291004133159 z final -21.295476187235198751 21.295476187235198751 xy final 0.013707826791913820322 xz final -0.39914364043507455371 yz final -0.58614044664272646479 remap Changing box ... triclinic box = (-7.7440007 -8.977032 -21.290138) to (7.7440007 8.977032 21.290138) with tilt (0.01370439 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.290138) to (7.7440007 8.979283 21.290138) with tilt (0.01370439 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.01370439 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.013707827 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.013707827 -0.39914364 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.013707827 -0.39914364 -0.58614045) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102732 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027849234 estimated relative force accuracy = 8.3867142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.16855836 -5.7554673 19914.756 9997.6688 23190.922 -3051.1149 289.72877 185.99779 -132.72423 19654.336 9866.932 22887.66 -3011.2163 285.94007 183.56555 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13053 ave 13053 max 13053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729948 ave 729948 max 729948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729948 Ave neighs/atom = 596.36275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17469.642744648190273 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 8.9815340401380439062 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 8.9815340401380439062 z final -21.300814737294672341 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 8.9815340401380439062 z final -21.300814737294672341 21.300814737294672341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 8.9815340401380439062 z final -21.300814737294672341 21.300814737294672341 xy final 0.013711263198730547219 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 8.9815340401380439062 z final -21.300814737294672341 21.300814737294672341 xy final 0.013711263198730547219 xz final -0.39924370151314803046 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7459420450978768713 7.7459420450978768713 y final -8.9815340401380439062 8.9815340401380439062 z final -21.300814737294672341 21.300814737294672341 xy final 0.013711263198730547219 xz final -0.39924370151314803046 yz final -0.5862873858371718816 remap Changing box ... triclinic box = (-7.745942 -8.979283 -21.295476) to (7.745942 8.979283 21.295476) with tilt (0.013707827 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.295476) to (7.745942 8.981534 21.295476) with tilt (0.013707827 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013707827 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013711263 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013711263 -0.3992437 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013711263 -0.3992437 -0.58628739) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101436 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027868869 estimated relative force accuracy = 8.3926271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.15325614 -5.7555424 17926.077 7948.9218 21157.63 -3071.0728 336.25485 227.06714 -132.72596 17691.662 7844.9759 20880.957 -3030.9132 331.85774 224.09785 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729300 ave 729300 max 729300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729300 Ave neighs/atom = 595.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15472.531921881460221 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 8.9837850511756709437 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 8.9837850511756709437 z final -21.306153287354142378 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 8.9837850511756709437 z final -21.306153287354142378 21.306153287354142378 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 8.9837850511756709437 z final -21.306153287354142378 21.306153287354142378 xy final 0.013714699605547270647 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 8.9837850511756709437 z final -21.306153287354142378 21.306153287354142378 xy final 0.013714699605547270647 xz final -0.39934376259122150721 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7478833839562977204 7.7478833839562977204 y final -8.9837850511756709437 8.9837850511756709437 z final -21.306153287354142378 21.306153287354142378 xy final 0.013714699605547270647 xz final -0.39934376259122150721 yz final -0.58643432503161729841 remap Changing box ... triclinic box = (-7.7478834 -8.981534 -21.300815) to (7.7478834 8.981534 21.300815) with tilt (0.013711263 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.300815) to (7.7478834 8.9837851 21.300815) with tilt (0.013711263 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.013711263 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.0137147 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.0137147 -0.39934376 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.0137147 -0.39934376 -0.58643433) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100141 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027888514 estimated relative force accuracy = 8.3985433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.13795005 -5.7556088 15938.664 5902.1002 19126.248 -3091.0805 382.78219 268.05064 -132.72749 15730.239 5824.92 18876.139 -3050.6593 377.77665 264.54541 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728670 ave 728670 max 728670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728670 Ave neighs/atom = 595.31863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13477.099298513523536 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 8.9860360622132997577 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 8.9860360622132997577 z final -21.311491837413615968 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 8.9860360622132997577 z final -21.311491837413615968 21.311491837413615968 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 8.9860360622132997577 z final -21.311491837413615968 21.311491837413615968 xy final 0.013718136012363994075 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 8.9860360622132997577 z final -21.311491837413615968 21.311491837413615968 xy final 0.013718136012363994075 xz final -0.39944382366929498396 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7498247228147176813 7.7498247228147176813 y final -8.9860360622132997577 8.9860360622132997577 z final -21.311491837413615968 21.311491837413615968 xy final 0.013718136012363994075 xz final -0.39944382366929498396 yz final -0.58658126422606271522 remap Changing box ... triclinic box = (-7.7498247 -8.9837851 -21.306153) to (7.7498247 8.9837851 21.306153) with tilt (0.0137147 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.306153) to (7.7498247 8.9860361 21.306153) with tilt (0.0137147 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.0137147 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.013718136 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.013718136 -0.39944382 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.013718136 -0.39944382 -0.58658126) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098846 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027908171 estimated relative force accuracy = 8.4044628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.12264453 -5.7556655 13953.932 3857.2906 17096.977 -3111.0699 429.15634 308.97706 -132.7288 13771.46 3806.8499 16873.404 -3070.3873 423.54438 304.93665 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728043 ave 728043 max 728043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728043 Ave neighs/atom = 594.80637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11483.904684471483051 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 8.9882870732509285716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 8.9882870732509285716 z final -21.316830387473086006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 8.9882870732509285716 z final -21.316830387473086006 21.316830387473086006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 8.9882870732509285716 z final -21.316830387473086006 21.316830387473086006 xy final 0.013721572419180719238 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 8.9882870732509285716 z final -21.316830387473086006 21.316830387473086006 xy final 0.013721572419180719238 xz final -0.39954388474736846071 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7517660616731376422 7.7517660616731376422 y final -8.9882870732509285716 8.9882870732509285716 z final -21.316830387473086006 21.316830387473086006 xy final 0.013721572419180719238 xz final -0.39954388474736846071 yz final -0.586728203420508021 remap Changing box ... triclinic box = (-7.7517661 -8.9860361 -21.311492) to (7.7517661 8.9860361 21.311492) with tilt (0.013718136 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.311492) to (7.7517661 8.9882871 21.311492) with tilt (0.013718136 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013718136 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013721572 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013721572 -0.39954388 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013721572 -0.39954388 -0.5867282) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097552 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027927838 estimated relative force accuracy = 8.4103855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.10733758 -5.7557133 11970.391 1814.5593 15069.768 -3130.9426 475.64884 349.89279 -132.7299 11813.857 1790.8308 14872.704 -3090.0001 469.4289 345.31734 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727581 ave 727581 max 727581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727581 Ave neighs/atom = 594.42892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9492.4640135227018618 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 8.9905380842885573855 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 8.9905380842885573855 z final -21.322168937532559596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 8.9905380842885573855 z final -21.322168937532559596 21.322168937532559596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 8.9905380842885573855 z final -21.322168937532559596 21.322168937532559596 xy final 0.0137250088259974444 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 8.9905380842885573855 z final -21.322168937532559596 21.322168937532559596 xy final 0.0137250088259974444 xz final -0.39964394582544193746 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7537074005315593794 7.7537074005315593794 y final -8.9905380842885573855 8.9905380842885573855 z final -21.322168937532559596 21.322168937532559596 xy final 0.0137250088259974444 xz final -0.39964394582544193746 yz final -0.58687514261495354884 remap Changing box ... triclinic box = (-7.7537074 -8.9882871 -21.31683) to (7.7537074 8.9882871 21.31683) with tilt (0.013721572 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.31683) to (7.7537074 8.9905381 21.31683) with tilt (0.013721572 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013721572 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013725009 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013725009 -0.39964395 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013725009 -0.39964395 -0.58687514) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096257 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027947517 estimated relative force accuracy = 8.4163116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.092028797 -5.7557524 9988.6956 -226.26108 13044.567 -3150.8508 521.93886 390.76098 -132.7308 9858.0761 -223.30232 12873.987 -3109.6479 515.11361 385.6511 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13038 ave 13038 max 13038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727236 ave 727236 max 727236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727236 Ave neighs/atom = 594.14706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7502.9201601044305789 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 8.9927890953261861995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 8.9927890953261861995 z final -21.327507487592033186 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 8.9927890953261861995 z final -21.327507487592033186 21.327507487592033186 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 8.9927890953261861995 z final -21.327507487592033186 21.327507487592033186 xy final 0.013728445232814167828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 8.9927890953261861995 z final -21.327507487592033186 21.327507487592033186 xy final 0.013728445232814167828 xz final -0.39974400690351541421 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7556487393899793403 7.7556487393899793403 y final -8.9927890953261861995 8.9927890953261861995 z final -21.327507487592033186 21.327507487592033186 xy final 0.013728445232814167828 xz final -0.39974400690351541421 yz final -0.58702208180939896565 remap Changing box ... triclinic box = (-7.7556487 -8.9905381 -21.322169) to (7.7556487 8.9905381 21.322169) with tilt (0.013725009 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.322169) to (7.7556487 8.9927891 21.322169) with tilt (0.013725009 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013725009 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013728445 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013728445 -0.39974401 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013728445 -0.39974401 -0.58702208) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094963 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027967206 estimated relative force accuracy = 8.422241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.076720882 -5.7557817 8009.1696 -2264.9569 11021.488 -3170.8143 568.31578 431.66839 -132.73148 7904.4359 -2235.3387 10877.363 -3129.3504 560.88407 426.02358 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726810 ave 726810 max 726810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726810 Ave neighs/atom = 593.79902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5515.4866790585947456 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 8.9950401063638150134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 8.9950401063638150134 z final -21.332846037651503224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 8.9950401063638150134 z final -21.332846037651503224 21.332846037651503224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 8.9950401063638150134 z final -21.332846037651503224 21.332846037651503224 xy final 0.013731881639630892991 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 8.9950401063638150134 z final -21.332846037651503224 21.332846037651503224 xy final 0.013731881639630892991 xz final -0.39984406798158883545 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7575900782483993012 7.7575900782483993012 y final -8.9950401063638150134 8.9950401063638150134 z final -21.332846037651503224 21.332846037651503224 xy final 0.013731881639630892991 xz final -0.39984406798158883545 yz final -0.58716902100384427143 remap Changing box ... triclinic box = (-7.7575901 -8.9927891 -21.327507) to (7.7575901 8.9927891 21.327507) with tilt (0.013728445 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.327507) to (7.7575901 8.9950401 21.327507) with tilt (0.013728445 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013728445 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013731882 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013731882 -0.39984407 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013731882 -0.39984407 -0.58716902) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093668 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027986906 estimated relative force accuracy = 8.4281737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.061409977 -5.7558021 6031.3367 -4301.5946 9000.284 -3190.738 614.5974 472.52298 -132.73195 5952.4665 -4245.3438 8882.5897 -3149.0135 606.56048 466.34393 Loop time of 6.72e-07 on 1 procs for 0 steps with 1224 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726354 ave 726354 max 726354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726354 Ave neighs/atom = 593.42647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3529.9041337436715366 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 8.997291117401442051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 8.997291117401442051 z final -21.338184587710976814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 8.997291117401442051 z final -21.338184587710976814 21.338184587710976814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 8.997291117401442051 z final -21.338184587710976814 21.338184587710976814 xy final 0.013735318046447616419 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 8.997291117401442051 z final -21.338184587710976814 21.338184587710976814 xy final 0.013735318046447616419 xz final -0.3999441290596623122 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7595314171068201503 7.7595314171068201503 y final -8.997291117401442051 8.997291117401442051 z final -21.338184587710976814 21.338184587710976814 xy final 0.013735318046447616419 xz final -0.3999441290596623122 yz final -0.58731596019828968824 remap Changing box ... triclinic box = (-7.7595314 -8.9950401 -21.332846) to (7.7595314 8.9950401 21.332846) with tilt (0.013731882 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.332846) to (7.7595314 8.9972911 21.332846) with tilt (0.013731882 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013731882 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013735318 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013735318 -0.39994413 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013735318 -0.39994413 -0.58731596) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092374 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028006617 estimated relative force accuracy = 8.4341096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.046096697 -5.7558134 4055.4469 -6336.5428 6981.1244 -3210.6227 660.88609 513.32573 -132.73221 4002.4149 -6253.6815 6889.8341 -3168.6383 652.24386 506.61311 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725955 ave 725955 max 725955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725955 Ave neighs/atom = 593.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1546.1891490177270043 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final 0.013738754453264341582 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final 0.013738754453264341582 xz final -0.40004419013773584446 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final 0.013738754453264341582 xz final -0.40004419013773584446 yz final -0.58746289939273510505 remap Changing box ... triclinic box = (-7.7614728 -8.9972911 -21.338185) to (7.7614728 8.9972911 21.338185) with tilt (0.013735318 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.338185) to (7.7614728 8.9995421 21.338185) with tilt (0.013735318 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013735318 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909108 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802634 estimated relative force accuracy = 8.4400489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.03080841 -5.7558158 2081.4183 -8369.5669 4963.9298 -3230.4274 707.14748 554.04703 -132.73227 2054.2002 -8260.1203 4899.0178 -3188.1839 697.9003 546.8019 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725457 ave 725457 max 725457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725457 Ave neighs/atom = 592.69363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 435.63411864369254545 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 9.0017931394766996789 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 9.0017931394766996789 z final -21.348861687829923994 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 9.0017931394766996789 z final -21.348861687829923994 21.348861687829923994 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 9.0017931394766996789 z final -21.348861687829923994 21.348861687829923994 xy final 0.013742190860081066744 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 9.0017931394766996789 z final -21.348861687829923994 21.348861687829923994 xy final 0.013742190860081066744 xz final -0.4001442512158092657 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7634140948236618485 7.7634140948236618485 y final -9.0017931394766996789 9.0017931394766996789 z final -21.348861687829923994 21.348861687829923994 xy final 0.013742190860081066744 xz final -0.4001442512158092657 yz final -0.58760983858718052186 remap Changing box ... triclinic box = (-7.7634141 -8.9995421 -21.343523) to (7.7634141 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.343523) to (7.7634141 9.0017931 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013738754 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013742191 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013742191 -0.40014425 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013742191 -0.40014425 -0.58760984) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089787 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028046073 estimated relative force accuracy = 8.4459915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.015549645 -5.7558087 109.23275 -10400.629 2948.8294 -3250.2356 753.35017 594.78148 -132.7321 107.80435 -10264.623 2910.2684 -3207.7332 743.49881 587.00368 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725076 ave 725076 max 725076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725076 Ave neighs/atom = 592.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 9.0040441505143284928 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 9.0040441505143284928 z final -21.354200237889394032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 9.0040441505143284928 z final -21.354200237889394032 21.354200237889394032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 9.0040441505143284928 z final -21.354200237889394032 21.354200237889394032 xy final 0.013745627266897790172 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 9.0040441505143284928 z final -21.354200237889394032 21.354200237889394032 xy final 0.013745627266897790172 xz final -0.40024431229388274245 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7653554336820818094 7.7653554336820818094 y final -9.0040441505143284928 9.0040441505143284928 z final -21.354200237889394032 21.354200237889394032 xy final 0.013745627266897790172 xz final -0.40024431229388274245 yz final -0.58775677778162593867 remap Changing box ... triclinic box = (-7.7653554 -9.0017931 -21.348862) to (7.7653554 9.0017931 21.348862) with tilt (0.013742191 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.348862) to (7.7653554 9.0040442 21.348862) with tilt (0.013742191 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013742191 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013745627 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088493 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065817 estimated relative force accuracy = 8.4519374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.00030593924 -5.7557921 -1860.898 -12429.699 935.82914 -3270.0651 799.53903 635.40116 -132.73172 -1836.5636 -12267.159 923.59156 -3227.3033 789.08367 627.09219 Loop time of 6.22e-07 on 1 procs for 0 steps with 1224 atoms 321.5% 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 | | 6.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724599 ave 724599 max 724599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724599 Ave neighs/atom = 591.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 9.0062951615519573068 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 9.0062951615519573068 z final -21.359538787948867622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 9.0062951615519573068 z final -21.359538787948867622 21.359538787948867622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 9.0062951615519573068 z final -21.359538787948867622 21.359538787948867622 xy final 0.013749063673714515335 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 9.0062951615519573068 z final -21.359538787948867622 21.359538787948867622 xy final 0.013749063673714515335 xz final -0.4003443733719562192 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7672967725405026584 7.7672967725405026584 y final -9.0062951615519573068 9.0062951615519573068 z final -21.359538787948867622 21.359538787948867622 xy final 0.013749063673714515335 xz final -0.4003443733719562192 yz final -0.58790371697607135548 remap Changing box ... triclinic box = (-7.7672968 -9.0040442 -21.3542) to (7.7672968 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.3542) to (7.7672968 9.0062952 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013749064 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013749064 -0.40034437 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013749064 -0.40034437 -0.58790372) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290872 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028085572 estimated relative force accuracy = 8.4578865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.015550623 -5.7557671 -3829.3879 -14456.906 -1075.2957 -3289.8911 845.58329 676.05895 -132.73114 -3779.312 -14267.857 -1061.2344 -3246.8701 834.52582 667.21831 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724101 ave 724101 max 724101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724101 Ave neighs/atom = 591.58578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 9.0085461725895843443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 9.0085461725895843443 z final -21.364877338008337659 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 9.0085461725895843443 z final -21.364877338008337659 21.364877338008337659 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 9.0085461725895843443 z final -21.364877338008337659 21.364877338008337659 xy final 0.013752500080531238763 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 9.0085461725895843443 z final -21.364877338008337659 21.364877338008337659 xy final 0.013752500080531238763 xz final -0.40044443445002964044 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7692381113989226193 7.7692381113989226193 y final -9.0085461725895843443 9.0085461725895843443 z final -21.364877338008337659 21.364877338008337659 xy final 0.013752500080531238763 xz final -0.40044443445002964044 yz final -0.58805065617051677229 remap Changing box ... triclinic box = (-7.7692381 -9.0062952 -21.359539) to (7.7692381 9.0062952 21.359539) with tilt (0.013749064 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.359539) to (7.7692381 9.0085462 21.359539) with tilt (0.013749064 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.013749064 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.0137525 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.0137525 -0.40044443 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.0137525 -0.40044443 -0.58805066) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085906 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028105338 estimated relative force accuracy = 8.463839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.030813104 -5.7557325 -5795.8479 -16481.917 -3084.3797 -3309.607 891.55176 716.77716 -132.73035 -5720.0571 -16266.387 -3044.0461 -3266.3281 879.89318 707.40406 Loop time of 6.31e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723660 ave 723660 max 723660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723660 Ave neighs/atom = 591.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 9.0107971836272149346 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 9.0107971836272149346 z final -21.37021588806781125 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 9.0107971836272149346 z final -21.37021588806781125 21.37021588806781125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 9.0107971836272149346 z final -21.37021588806781125 21.37021588806781125 xy final 0.013755936487347963926 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 9.0107971836272149346 z final -21.37021588806781125 21.37021588806781125 xy final 0.013755936487347963926 xz final -0.4005444955281031727 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7711794502573434684 7.7711794502573434684 y final -9.0107971836272149346 9.0107971836272149346 z final -21.37021588806781125 21.37021588806781125 xy final 0.013755936487347963926 xz final -0.4005444955281031727 yz final -0.5881975953649621891 remap Changing box ... triclinic box = (-7.7711795 -9.0085462 -21.364877) to (7.7711795 9.0085462 21.364877) with tilt (0.0137525 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.364877) to (7.7711795 9.0107972 21.364877) with tilt (0.0137525 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.0137525 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.013755936 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.013755936 -0.4005445 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.013755936 -0.4005445 -0.5881976) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084613 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028125115 estimated relative force accuracy = 8.4697948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.046076754 -5.755689 -7760.5164 -18504.95 -5091.5205 -3329.4273 937.4859 757.3057 -132.72934 -7659.0342 -18262.965 -5024.9401 -3285.8893 925.22665 747.40261 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723225 ave 723225 max 723225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723225 Ave neighs/atom = 590.8701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 9.0130481946648419722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 9.0130481946648419722 z final -21.375554438127281287 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 9.0130481946648419722 z final -21.375554438127281287 21.375554438127281287 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 9.0130481946648419722 z final -21.375554438127281287 21.375554438127281287 xy final 0.013759372894164685619 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 9.0130481946648419722 z final -21.375554438127281287 21.375554438127281287 xy final 0.013759372894164685619 xz final -0.40064455660617659394 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7731207891157634293 7.7731207891157634293 y final -9.0130481946648419722 9.0130481946648419722 z final -21.375554438127281287 21.375554438127281287 xy final 0.013759372894164685619 xz final -0.40064455660617659394 yz final -0.58834453455940749489 remap Changing box ... triclinic box = (-7.7731208 -9.0107972 -21.370216) to (7.7731208 9.0107972 21.370216) with tilt (0.013755936 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.370216) to (7.7731208 9.0130482 21.370216) with tilt (0.013755936 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013755936 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013759373 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013759373 -0.40064456 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013759373 -0.40064456 -0.58834453) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908332 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028144903 estimated relative force accuracy = 8.4757538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.061342209 -5.7556358 -9723.1976 -20525.574 -7096.5853 -3349.198 983.3698 797.87363 -132.72812 -9596.0499 -20257.166 -7003.7852 -3305.4014 970.51054 787.44005 Loop time of 6.82e-07 on 1 procs for 0 steps with 1224 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722718 ave 722718 max 722718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722718 Ave neighs/atom = 590.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 9.0152992057024707862 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 9.0152992057024707862 z final -21.380892988186754877 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 9.0152992057024707862 z final -21.380892988186754877 21.380892988186754877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 9.0152992057024707862 z final -21.380892988186754877 21.380892988186754877 xy final 0.013762809300981412516 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 9.0152992057024707862 z final -21.380892988186754877 21.380892988186754877 xy final 0.013762809300981412516 xz final -0.40074461768425007069 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7750621279741842784 7.7750621279741842784 y final -9.0152992057024707862 9.0152992057024707862 z final -21.380892988186754877 21.380892988186754877 xy final 0.013762809300981412516 xz final -0.40074461768425007069 yz final -0.5884914737538529117 remap Changing box ... triclinic box = (-7.7750621 -9.0130482 -21.375554) to (7.7750621 9.0130482 21.375554) with tilt (0.013759373 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.375554) to (7.7750621 9.0152992 21.375554) with tilt (0.013759373 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013759373 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013762809 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013762809 -0.40074462 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013762809 -0.40074462 -0.58849147) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082028 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164702 estimated relative force accuracy = 8.4817162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.076609175 -5.7555742 -11684.034 -22544.913 -9099.7113 -3368.9049 1029.2089 838.41791 -132.7267 -11531.245 -22250.099 -8980.7168 -3324.8506 1015.7502 827.45414 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722208 ave 722208 max 722208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722208 Ave neighs/atom = 590.03922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 9.0175502167401013764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 9.0175502167401013764 z final -21.386231538246228467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 9.0175502167401013764 z final -21.386231538246228467 21.386231538246228467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 9.0175502167401013764 z final -21.386231538246228467 21.386231538246228467 xy final 0.013766245707798137679 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 9.0175502167401013764 z final -21.386231538246228467 21.386231538246228467 xy final 0.013766245707798137679 xz final -0.40084467876232360295 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7770034668326051275 7.7770034668326051275 y final -9.0175502167401013764 9.0175502167401013764 z final -21.386231538246228467 21.386231538246228467 xy final 0.013766245707798137679 xz final -0.40084467876232360295 yz final -0.58863841294829843953 remap Changing box ... triclinic box = (-7.7770035 -9.0152992 -21.380893) to (7.7770035 9.0152992 21.380893) with tilt (0.013762809 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.380893) to (7.7770035 9.0175502 21.380893) with tilt (0.013762809 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013762809 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013766246 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013766246 -0.40084468 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013766246 -0.40084468 -0.58863841) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028184511 estimated relative force accuracy = 8.4876819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.091876972 -5.7555031 -13642.752 -24562.243 -11100.758 -3388.5428 1075.0207 878.91903 -132.72506 -13464.35 -24241.05 -10955.597 -3344.2317 1060.963 867.42564 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721593 ave 721593 max 721593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721593 Ave neighs/atom = 589.53676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 9.019801227777728414 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 9.019801227777728414 z final -21.391570088305698505 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 9.019801227777728414 z final -21.391570088305698505 21.391570088305698505 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 9.019801227777728414 z final -21.391570088305698505 21.391570088305698505 xy final 0.013769682114614859372 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 9.019801227777728414 z final -21.391570088305698505 21.391570088305698505 xy final 0.013769682114614859372 xz final -0.40094473984039702419 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7789448056910250884 7.7789448056910250884 y final -9.019801227777728414 9.019801227777728414 z final -21.391570088305698505 21.391570088305698505 xy final 0.013769682114614859372 xz final -0.40094473984039702419 yz final -0.58878535214274374532 remap Changing box ... triclinic box = (-7.7789448 -9.0175502 -21.386232) to (7.7789448 9.0175502 21.386232) with tilt (0.013766246 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.386232) to (7.7789448 9.0198012 21.386232) with tilt (0.013766246 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013766246 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013769682 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013769682 -0.40094474 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013769682 -0.40094474 -0.58878535) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079443 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028204332 estimated relative force accuracy = 8.4936509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.10714683 -5.7554226 -15599.633 -26577.565 -13099.793 -3408.174 1120.8135 919.41462 -132.7232 -15395.641 -26230.017 -12928.491 -3363.6062 1106.1569 907.39168 Loop time of 5.01e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721044 ave 721044 max 721044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721044 Ave neighs/atom = 589.08824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 9.022052238815357228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 9.022052238815357228 z final -21.396908638365172095 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 9.022052238815357228 z final -21.396908638365172095 21.396908638365172095 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 9.022052238815357228 z final -21.396908638365172095 21.396908638365172095 xy final 0.01377311852143158627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 9.022052238815357228 z final -21.396908638365172095 21.396908638365172095 xy final 0.01377311852143158627 xz final -0.40104480091847050094 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7808861445494459375 7.7808861445494459375 y final -9.022052238815357228 9.022052238815357228 z final -21.396908638365172095 21.396908638365172095 xy final 0.01377311852143158627 xz final -0.40104480091847050094 yz final -0.58893229133718916213 remap Changing box ... triclinic box = (-7.7808861 -9.0198012 -21.39157) to (7.7808861 9.0198012 21.39157) with tilt (0.013769682 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.39157) to (7.7808861 9.0220522 21.39157) with tilt (0.013769682 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013769682 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013773119 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013773119 -0.4010448 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013773119 -0.4010448 -0.58893229) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078151 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028224164 estimated relative force accuracy = 8.4996231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.12243976 -5.7553335 -17554.895 -28591.151 -15096.923 -3427.8254 1166.5209 959.7981 -132.72114 -17325.335 -28217.272 -14899.504 -3383.0006 1151.2666 947.24708 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13019 ave 13019 max 13019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720426 ave 720426 max 720426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720426 Ave neighs/atom = 588.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 9.0243032498529860419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 9.0243032498529860419 z final -21.402247188424645685 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 9.0243032498529860419 z final -21.402247188424645685 21.402247188424645685 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 9.0243032498529860419 z final -21.402247188424645685 21.402247188424645685 xy final 0.013776554928248311432 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 9.0243032498529860419 z final -21.402247188424645685 21.402247188424645685 xy final 0.013776554928248311432 xz final -0.4011448619965440332 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7828274834078667865 7.7828274834078667865 y final -9.0243032498529860419 9.0243032498529860419 z final -21.402247188424645685 21.402247188424645685 xy final 0.013776554928248311432 xz final -0.4011448619965440332 yz final -0.58907923053163468996 remap Changing box ... triclinic box = (-7.7828275 -9.0220522 -21.396909) to (7.7828275 9.0220522 21.396909) with tilt (0.013773119 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.396909) to (7.7828275 9.0243032 21.396909) with tilt (0.013773119 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013773119 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013776555 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013776555 -0.40114486 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013776555 -0.40114486 -0.58907923) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076859 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028244007 estimated relative force accuracy = 8.5055987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.13776913 -5.7552348 -19508.16 -30602.741 -17092.033 -3447.4725 1212.1948 1000.137 -132.71887 -19253.057 -30202.557 -16868.525 -3402.3908 1196.3432 987.05845 Loop time of 6.31e-07 on 1 procs for 0 steps with 1224 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720006 ave 720006 max 720006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720006 Ave neighs/atom = 588.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 9.0265542608906130795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 9.0265542608906130795 z final -21.407585738484115723 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 9.0265542608906130795 z final -21.407585738484115723 21.407585738484115723 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 9.0265542608906130795 z final -21.407585738484115723 21.407585738484115723 xy final 0.013779991335065033126 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 9.0265542608906130795 z final -21.407585738484115723 21.407585738484115723 xy final 0.013779991335065033126 xz final -0.40124492307461745444 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7847688222662867474 7.7847688222662867474 y final -9.0265542608906130795 9.0265542608906130795 z final -21.407585738484115723 21.407585738484115723 xy final 0.013779991335065033126 xz final -0.40124492307461745444 yz final -0.58922616972607999575 remap Changing box ... triclinic box = (-7.7847688 -9.0243032 -21.402247) to (7.7847688 9.0243032 21.402247) with tilt (0.013776555 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.402247) to (7.7847688 9.0265543 21.402247) with tilt (0.013776555 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013776555 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013779991 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013779991 -0.40124492 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013779991 -0.40124492 -0.58922617) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075567 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002826386 estimated relative force accuracy = 8.5115776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.15310088 -5.755127 -21459.639 -32612.416 -19085.193 -3467.1311 1257.7699 1040.3977 -132.71638 -21179.018 -32185.952 -18835.621 -3421.7923 1241.3224 1026.7927 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12997 ave 12997 max 12997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719493 ave 719493 max 719493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719493 Ave neighs/atom = 587.82108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 9.0288052719282436698 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 9.0288052719282436698 z final -21.412924288543589313 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 9.0288052719282436698 z final -21.412924288543589313 21.412924288543589313 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 9.0288052719282436698 z final -21.412924288543589313 21.412924288543589313 xy final 0.013783427741881760023 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 9.0288052719282436698 z final -21.412924288543589313 21.412924288543589313 xy final 0.013783427741881760023 xz final -0.40134498415269093119 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7867101611247075965 7.7867101611247075965 y final -9.0288052719282436698 9.0288052719282436698 z final -21.412924288543589313 21.412924288543589313 xy final 0.013783427741881760023 xz final -0.40134498415269093119 yz final -0.58937310892052541256 remap Changing box ... triclinic box = (-7.7867102 -9.0265543 -21.407586) to (7.7867102 9.0265543 21.407586) with tilt (0.013779991 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.407586) to (7.7867102 9.0288053 21.407586) with tilt (0.013779991 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013779991 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013783428 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013783428 -0.40134498 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013783428 -0.40134498 -0.58937311) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074275 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028283725 estimated relative force accuracy = 8.5175598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.16843356 -5.7550096 -23408.909 -34620.089 -21076.309 -3486.6576 1303.3318 1080.6278 -132.71368 -23102.797 -34167.371 -20800.7 -3441.0635 1286.2885 1066.4968 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12972 ave 12972 max 12972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718794 ave 718794 max 718794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718794 Ave neighs/atom = 587.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 9.0310562829658707074 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 9.0310562829658707074 z final -21.41826283860305935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 9.0310562829658707074 z final -21.41826283860305935 21.41826283860305935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 9.0310562829658707074 z final -21.41826283860305935 21.41826283860305935 xy final 0.013786864148698481716 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 9.0310562829658707074 z final -21.41826283860305935 21.41826283860305935 xy final 0.013786864148698481716 xz final -0.40144504523076435243 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7886514999831275574 7.7886514999831275574 y final -9.0310562829658707074 9.0310562829658707074 z final -21.41826283860305935 21.41826283860305935 xy final 0.013786864148698481716 xz final -0.40144504523076435243 yz final -0.58952004811497071834 remap Changing box ... triclinic box = (-7.7886515 -9.0288053 -21.412924) to (7.7886515 9.0288053 21.412924) with tilt (0.013783428 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.412924) to (7.7886515 9.0310563 21.412924) with tilt (0.013783428 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013783428 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013786864 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013786864 -0.40144505 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013786864 -0.40144505 -0.58952005) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072983 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028303601 estimated relative force accuracy = 8.5235452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.18376714 -5.754883 -25356.331 -36625.788 -23065.381 -3506.1937 1348.8051 1120.7489 -132.71076 -25024.753 -36146.842 -22763.761 -3460.3441 1331.1672 1106.0932 Loop time of 5.62e-07 on 1 procs for 0 steps with 1224 atoms 177.9% 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 | | 5.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718191 ave 718191 max 718191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718191 Ave neighs/atom = 586.75735 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 9.0333072940034995213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 9.0333072940034995213 z final -21.423601388662532941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 9.0333072940034995213 z final -21.423601388662532941 21.423601388662532941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 9.0333072940034995213 z final -21.423601388662532941 21.423601388662532941 xy final 0.013790300555515206879 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 9.0333072940034995213 z final -21.423601388662532941 21.423601388662532941 xy final 0.013790300555515206879 xz final -0.40154510630883782918 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7905928388415484065 7.7905928388415484065 y final -9.0333072940034995213 9.0333072940034995213 z final -21.423601388662532941 21.423601388662532941 xy final 0.013790300555515206879 xz final -0.40154510630883782918 yz final -0.58966698730941624618 remap Changing box ... triclinic box = (-7.7905928 -9.0310563 -21.418263) to (7.7905928 9.0310563 21.418263) with tilt (0.013786864 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.418263) to (7.7905928 9.0333073 21.418263) with tilt (0.013786864 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013786864 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013790301 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013790301 -0.40154511 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013790301 -0.40154511 -0.58966699) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071692 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028323487 estimated relative force accuracy = 8.529534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.19910319 -5.7547473 -27301.847 -38629.398 -25052.451 -3525.7386 1394.2112 1160.886 -132.70763 -26944.828 -38124.252 -24724.847 -3479.6334 1375.9795 1145.7054 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717828 ave 717828 max 717828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717828 Ave neighs/atom = 586.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 9.0355583050411283352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 9.0355583050411283352 z final -21.428939938722006531 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 9.0355583050411283352 z final -21.428939938722006531 21.428939938722006531 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 9.0355583050411283352 z final -21.428939938722006531 21.428939938722006531 xy final 0.013793736962331933776 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 9.0355583050411283352 z final -21.428939938722006531 21.428939938722006531 xy final 0.013793736962331933776 xz final -0.40164516738691136144 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7925341776999692556 7.7925341776999692556 y final -9.0355583050411283352 9.0355583050411283352 z final -21.428939938722006531 21.428939938722006531 xy final 0.013793736962331933776 xz final -0.40164516738691136144 yz final -0.58981392650386166299 remap Changing box ... triclinic box = (-7.7925342 -9.0333073 -21.423601) to (7.7925342 9.0333073 21.423601) with tilt (0.013790301 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.423601) to (7.7925342 9.0355583 21.423601) with tilt (0.013790301 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013790301 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013793737 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013793737 -0.40164517 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013793737 -0.40164517 -0.58981393) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070401 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028343385 estimated relative force accuracy = 8.5355261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.21443988 -5.7546026 -29245.391 -40631.099 -27037.632 -3545.2969 1439.612 1201.0079 -132.70429 -28862.957 -40099.777 -26684.068 -3498.936 1420.7866 1185.3026 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717168 ave 717168 max 717168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717168 Ave neighs/atom = 585.92157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 9.0378093160787571492 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 9.0378093160787571492 z final -21.434278488781476568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 9.0378093160787571492 z final -21.434278488781476568 21.434278488781476568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 9.0378093160787571492 z final -21.434278488781476568 21.434278488781476568 xy final 0.01379717336914865547 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 9.0378093160787571492 z final -21.434278488781476568 21.434278488781476568 xy final 0.01379717336914865547 xz final -0.40174522846498478268 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7944755165583892165 7.7944755165583892165 y final -9.0378093160787571492 9.0378093160787571492 z final -21.434278488781476568 21.434278488781476568 xy final 0.01379717336914865547 xz final -0.40174522846498478268 yz final -0.58996086569830696877 remap Changing box ... triclinic box = (-7.7944755 -9.0355583 -21.42894) to (7.7944755 9.0355583 21.42894) with tilt (0.013793737 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.42894) to (7.7944755 9.0378093 21.42894) with tilt (0.013793737 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013793737 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013797173 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013797173 -0.40174523 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013797173 -0.40174523 -0.58996087) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906911 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028363293 estimated relative force accuracy = 8.5415215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.22977759 -5.7544488 -31187.192 -42631.009 -29020.665 -3564.8393 1485.0515 1241.085 -132.70074 -30779.366 -42073.535 -28641.169 -3518.2228 1465.6318 1224.8557 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716598 ave 716598 max 716598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716598 Ave neighs/atom = 585.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 9.0400603271163859631 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 9.0400603271163859631 z final -21.439617038840950158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 9.0400603271163859631 z final -21.439617038840950158 21.439617038840950158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 9.0400603271163859631 z final -21.439617038840950158 21.439617038840950158 xy final 0.013800609775965380632 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 9.0400603271163859631 z final -21.439617038840950158 21.439617038840950158 xy final 0.013800609775965380632 xz final -0.40184528954305825943 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7964168554168100655 7.7964168554168100655 y final -9.0400603271163859631 9.0400603271163859631 z final -21.439617038840950158 21.439617038840950158 xy final 0.013800609775965380632 xz final -0.40184528954305825943 yz final -0.59010780489275249661 remap Changing box ... triclinic box = (-7.7964169 -9.0378093 -21.434278) to (7.7964169 9.0378093 21.434278) with tilt (0.013797173 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.434278) to (7.7964169 9.0400603 21.434278) with tilt (0.013797173 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.013797173 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.01380061 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.01380061 -0.40184529 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.01380061 -0.40184529 -0.5901078) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067819 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028383213 estimated relative force accuracy = 8.5475202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.24511764 -5.7542861 -33127.259 -44628.976 -31001.817 -3584.3226 1530.4358 1281.2311 -132.69699 -32694.063 -44045.375 -30596.415 -3537.4514 1510.4227 1264.4768 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715965 ave 715965 max 715965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715965 Ave neighs/atom = 584.93873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 9.042311338154014777 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 9.042311338154014777 z final -21.444955588900427301 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 9.042311338154014777 z final -21.444955588900427301 21.444955588900427301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 9.042311338154014777 z final -21.444955588900427301 21.444955588900427301 xy final 0.01380404618278210753 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 9.042311338154014777 z final -21.444955588900427301 21.444955588900427301 xy final 0.01380404618278210753 xz final -0.40194535062113179169 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7983581942752309146 7.7983581942752309146 y final -9.042311338154014777 9.042311338154014777 z final -21.444955588900427301 21.444955588900427301 xy final 0.01380404618278210753 xz final -0.40194535062113179169 yz final -0.59025474408719791342 remap Changing box ... triclinic box = (-7.7983582 -9.0400603 -21.439617) to (7.7983582 9.0400603 21.439617) with tilt (0.01380061 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.439617) to (7.7983582 9.0423113 21.439617) with tilt (0.01380061 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.01380061 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.013804046 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.013804046 -0.40194535 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.013804046 -0.40194535 -0.59025474) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066528 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028403143 estimated relative force accuracy = 8.5535222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.26045856 -5.7541144 -35065.61 -46625.078 -32981.091 -3603.7973 1575.7015 1321.2575 -132.69303 -34607.066 -46015.374 -32549.806 -3556.6714 1555.0965 1303.9798 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715422 ave 715422 max 715422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715422 Ave neighs/atom = 584.4951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 9.0445623491916418146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 9.0445623491916418146 z final -21.450294138959893786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 9.0445623491916418146 z final -21.450294138959893786 21.450294138959893786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 9.0445623491916418146 z final -21.450294138959893786 21.450294138959893786 xy final 0.013807482589598829223 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 9.0445623491916418146 z final -21.450294138959893786 21.450294138959893786 xy final 0.013807482589598829223 xz final -0.40204541169920521293 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8002995331336508755 7.8002995331336508755 y final -9.0445623491916418146 9.0445623491916418146 z final -21.450294138959893786 21.450294138959893786 xy final 0.013807482589598829223 xz final -0.40204541169920521293 yz final -0.5904016832816432192 remap Changing box ... triclinic box = (-7.8002995 -9.0423113 -21.444956) to (7.8002995 9.0423113 21.444956) with tilt (0.013804046 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.444956) to (7.8002995 9.0445623 21.444956) with tilt (0.013804046 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013804046 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013807483 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013807483 -0.40204541 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013807483 -0.40204541 -0.59040168) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065238 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028423085 estimated relative force accuracy = 8.5595275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.27580031 -5.7539331 -37001.965 -48619.146 -34958.269 -3623.2597 1620.9132 1361.2153 -132.68885 -36518.1 -47983.366 -34501.129 -3575.8793 1599.717 1343.415 Loop time of 7.01e-07 on 1 procs for 0 steps with 1224 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714876 ave 714876 max 714876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714876 Ave neighs/atom = 584.04902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 9.0468133602292724049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 9.0468133602292724049 z final -21.455632689019370929 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 9.0468133602292724049 z final -21.455632689019370929 21.455632689019370929 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 9.0468133602292724049 z final -21.455632689019370929 21.455632689019370929 xy final 0.013810918996415554386 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 9.0468133602292724049 z final -21.455632689019370929 21.455632689019370929 xy final 0.013810918996415554386 xz final -0.40214547277727868968 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8022408719920717246 7.8022408719920717246 y final -9.0468133602292724049 9.0468133602292724049 z final -21.455632689019370929 21.455632689019370929 xy final 0.013810918996415554386 xz final -0.40214547277727868968 yz final -0.59054862247608863601 remap Changing box ... triclinic box = (-7.8022409 -9.0445623 -21.450294) to (7.8022409 9.0445623 21.450294) with tilt (0.013807483 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.450294) to (7.8022409 9.0468134 21.450294) with tilt (0.013807483 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013807483 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013810919 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013810919 -0.40214547 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013810919 -0.40214547 -0.59054862) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028443037 estimated relative force accuracy = 8.5655361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.291147 -5.7537429 -38936.563 -50611.41 -36933.561 -3642.6795 1666.1016 1401.2756 -132.68446 -38427.4 -49949.578 -36450.591 -3595.0452 1644.3144 1382.9515 Loop time of 6.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714402 ave 714402 max 714402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714402 Ave neighs/atom = 583.66176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 9.0490643712668994425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 9.0490643712668994425 z final -21.460971239078837414 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 9.0490643712668994425 z final -21.460971239078837414 21.460971239078837414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 9.0490643712668994425 z final -21.460971239078837414 21.460971239078837414 xy final 0.013814355403232277814 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 9.0490643712668994425 z final -21.460971239078837414 21.460971239078837414 xy final 0.013814355403232277814 xz final -0.40224553385535211092 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8041822108504916855 7.8041822108504916855 y final -9.0490643712668994425 9.0490643712668994425 z final -21.460971239078837414 21.460971239078837414 xy final 0.013814355403232277814 xz final -0.40224553385535211092 yz final -0.59069556167053405282 remap Changing box ... triclinic box = (-7.8041822 -9.0468134 -21.455633) to (7.8041822 9.0468134 21.455633) with tilt (0.013810919 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.455633) to (7.8041822 9.0490644 21.455633) with tilt (0.013810919 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013810919 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013814355 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013814355 -0.40224553 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013814355 -0.40224553 -0.59069556) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062657 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028463 estimated relative force accuracy = 8.571548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.30649147 -5.7535436 -40869.283 -52601.748 -38906.889 -3662.1074 1711.2349 1441.2642 -132.67987 -40334.846 -51913.889 -38398.114 -3614.219 1688.8576 1422.4172 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713751 ave 713751 max 713751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713751 Ave neighs/atom = 583.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 435.63411864369254545 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final 0.013738754453264341582 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final 0.013738754453264341582 xz final -0.40004419013773584446 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7614727559652409994 7.7614727559652409994 y final -8.9995421284390726413 8.9995421284390726413 z final -21.343523137770450404 21.343523137770450404 xy final 0.013738754453264341582 xz final -0.40004419013773584446 yz final -0.58746289939273510505 remap Changing box ... triclinic box = (-7.7614728 -9.0490644 -21.460971) to (7.7614728 9.0490644 21.460971) with tilt (0.013814355 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.460971) to (7.7614728 8.9995421 21.460971) with tilt (0.013814355 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013814355 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) # 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) = 0.2909108 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802634 estimated relative force accuracy = 8.4400489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0 -5.7558158 2081.4183 -8369.5669 4963.9298 -3230.4274 707.14748 554.04703 -132.73227 2054.2002 -8260.1203 4899.0178 -3188.1839 697.9003 546.8019 3086 0 -5.7558824 -9.7901918 -54.942126 5.2631772 -0.17777191 20.983062 -9.0708833 -132.7338 -9.6621681 -54.223663 5.1943521 -0.17544723 20.708672 -8.9522657 Loop time of 1.23983 on 1 procs for 29 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.732265468021 -132.733802433752 -132.733802433752 Force two-norm initial, final = 1774.9211 9.7473658 Force max component initial, final = 1436.7574 9.4461945 Final line search alpha, max atom move = 8.2337358e-08 7.777747e-07 Iterations, force evaluations = 29 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6697 | 0.6697 | 0.6697 | 0.0 | 54.02 Bond | 0.040732 | 0.040732 | 0.040732 | 0.0 | 3.29 Kspace | 0.20961 | 0.20961 | 0.20961 | 0.0 | 16.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020011 | 0.0020011 | 0.0020011 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001946 | 0.0001946 | 0.0001946 | 0.0 | 0.02 Other | | 0.3176 | | | 25.62 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725457 ave 725457 max 725457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725457 Ave neighs/atom = 592.69363 Ave special neighs/atom = 9.5294118 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) = 0.29090591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028039338 estimated relative force accuracy = 8.4439632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3086 0.059010776 -5.7558824 -9.7998866 -54.95046 5.2430782 -0.17500137 20.981103 -9.0840092 -132.7338 -9.6717361 -54.231887 5.1745159 -0.17271292 20.706739 -8.96522 3149 0.00035585946 -5.7559106 -258.90159 -3630.8607 804.67199 -1112.6885 789.04427 634.52472 -132.73445 -255.51601 -3583.3809 794.14951 -1098.1382 778.72615 626.22721 Loop time of 1.3171 on 1 procs for 63 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.733802416782 -132.734451415836 -132.734451638354 Force two-norm initial, final = 40.731998 0.22101504 Force max component initial, final = 1.3608208 0.0082063141 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 63 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96318 | 0.96318 | 0.96318 | 0.0 | 73.13 Bond | 0.053096 | 0.053096 | 0.053096 | 0.0 | 4.03 Kspace | 0.29616 | 0.29616 | 0.29616 | 0.0 | 22.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001775 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725799 ave 725799 max 725799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725799 Ave neighs/atom = 592.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7647755460751808343 variable xhi_orig string $(xhi) variable xhi_orig string 7.7647755460751808343 variable ylo_orig string $(ylo) variable ylo_orig string -8.9863636175646153248 variable yhi_orig string $(yhi) variable yhi_orig string 8.9863636175646153248 variable zlo_orig string $(zlo) variable zlo_orig string -21.363482188803526896 variable zhi_orig string $(zhi) variable zhi_orig string 21.363482188803526896 variable xy_orig string $(xy) variable xy_orig string -0.0067161236555451026345 variable xz_orig string $(xz) variable xz_orig string -0.3787324964082762202 variable yz_orig string $(yz) variable yz_orig string -0.57586509338846647577 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 8.9414317994767920084 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 8.9414317994767920084 z final -21.25666477785950903 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 8.9414317994767920084 z final -21.25666477785950903 21.25666477785950903 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 8.9414317994767920084 z final -21.25666477785950903 21.25666477785950903 xy final -0.0066825430372673766746 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 8.9414317994767920084 z final -21.25666477785950903 21.25666477785950903 xy final -0.0066825430372673766746 xz final -0.37683883392623485076 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7259516683448046237 7.7259516683448046237 y final -8.9414317994767920084 8.9414317994767920084 z final -21.25666477785950903 21.25666477785950903 xy final -0.0066825430372673766746 xz final -0.37683883392623485076 yz final -0.57298576792152411397 remap Changing box ... triclinic box = (-7.7259517 -8.9863636 -21.363482) to (7.7259517 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.363482) to (7.7259517 8.9414318 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.006682543 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.006682543 -0.37683883 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.006682543 -0.37683883 -0.57298577) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29116497 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027646816 estimated relative force accuracy = 8.3257566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.30613718 -5.7541859 39584.982 37375.091 41503.155 -721.15523 -140.89499 -186.88552 -132.69468 39067.34 36886.347 40960.43 -711.72488 -139.05254 -184.44166 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734445 ave 734445 max 734445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734445 Ave neighs/atom = 600.03676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38971.372008147984161 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 8.9436783903811836183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 8.9436783903811836183 z final -21.262005648406709923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 8.9436783903811836183 z final -21.262005648406709923 21.262005648406709923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 8.9436783903811836183 z final -21.262005648406709923 21.262005648406709923 xy final -0.0066842220681812627991 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 8.9436783903811836183 z final -21.262005648406709923 21.262005648406709923 xy final -0.0066842220681812627991 xz final -0.37693351705033689703 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7278928622313234342 7.7278928622313234342 y final -8.9436783903811836183 8.9436783903811836183 z final -21.262005648406709923 21.262005648406709923 xy final -0.0066842220681812627991 xz final -0.37693351705033689703 yz final -0.57312973419487123206 remap Changing box ... triclinic box = (-7.7278929 -8.9414318 -21.256665) to (7.7278929 8.9414318 21.256665) with tilt (-0.006682543 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.256665) to (7.7278929 8.9436784 21.256665) with tilt (-0.006682543 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.006682543 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.0066842221 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57312973) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291152 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027666338 estimated relative force accuracy = 8.3316356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.29085162 -5.7543591 37574.342 35305.81 39448.766 -740.99033 -93.956574 -145.49758 -132.69868 37082.993 34844.125 38932.905 -731.30059 -92.727929 -143.59495 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734016 ave 734016 max 734016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734016 Ave neighs/atom = 599.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36953.341024533532618 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 8.9459249812855752282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 8.9459249812855752282 z final -21.267346518953910817 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 8.9459249812855752282 z final -21.267346518953910817 21.267346518953910817 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 8.9459249812855752282 z final -21.267346518953910817 21.267346518953910817 xy final -0.006685901099095149791 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 8.9459249812855752282 z final -21.267346518953910817 21.267346518953910817 xy final -0.006685901099095149791 xz final -0.3770282001744389988 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7298340561178431329 7.7298340561178431329 y final -8.9459249812855752282 8.9459249812855752282 z final -21.267346518953910817 21.267346518953910817 xy final -0.006685901099095149791 xz final -0.3770282001744389988 yz final -0.57327370046821846117 remap Changing box ... triclinic box = (-7.7298341 -8.9436784 -21.262006) to (7.7298341 8.9436784 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.262006) to (7.7298341 8.945925 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066842221 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066859011 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066859011 -0.3770282 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066859011 -0.3770282 -0.5732737) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113903 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027685871 estimated relative force accuracy = 8.3375179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.27556688 -5.7545232 35565.527 33238.595 37396.425 -760.85026 -47.040035 -104.17956 -132.70246 35100.446 32803.943 36907.402 -750.90082 -46.424905 -102.81723 Loop time of 6.71e-07 on 1 procs for 0 steps with 1224 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733632 ave 733632 max 733632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733632 Ave neighs/atom = 599.37255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34937.26359267605585 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 8.9481715721899650617 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 8.9481715721899650617 z final -21.27268738950111171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 8.9481715721899650617 z final -21.27268738950111171 21.27268738950111171 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 8.9481715721899650617 z final -21.27268738950111171 21.27268738950111171 xy final -0.0066875801300090359156 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 8.9481715721899650617 z final -21.27268738950111171 21.27268738950111171 xy final -0.0066875801300090359156 xz final -0.37712288329854104507 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7317752500043619435 7.7317752500043619435 y final -8.9481715721899650617 8.9481715721899650617 z final -21.27268738950111171 21.27268738950111171 xy final -0.0066875801300090359156 xz final -0.37712288329854104507 yz final -0.57341766674156546824 remap Changing box ... triclinic box = (-7.7317753 -8.945925 -21.267347) to (7.7317753 8.945925 21.267347) with tilt (-0.0066859011 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.267347) to (7.7317753 8.9481716 21.267347) with tilt (-0.0066859011 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066859011 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066875801 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066875801 -0.37712288 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066875801 -0.37712288 -0.57341767) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112607 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027705415 estimated relative force accuracy = 8.3434035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.26027816 -5.7546777 33558.849 31173.63 35346.128 -780.86998 -0.21989409 -62.862657 -132.70602 33120.009 30765.981 34883.917 -770.65875 -0.21701859 -62.040619 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733188 ave 733188 max 733188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733188 Ave neighs/atom = 599.0098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32923.302305400793557 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 8.9504181630943566716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 8.9504181630943566716 z final -21.278028260048312603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 8.9504181630943566716 z final -21.278028260048312603 21.278028260048312603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 8.9504181630943566716 z final -21.278028260048312603 21.278028260048312603 xy final -0.0066892591609229220401 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 8.9504181630943566716 z final -21.278028260048312603 21.278028260048312603 xy final -0.0066892591609229220401 xz final -0.37721756642264309134 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7337164438908798658 7.7337164438908798658 y final -8.9504181630943566716 8.9504181630943566716 z final -21.278028260048312603 21.278028260048312603 xy final -0.0066892591609229220401 xz final -0.37721756642264309134 yz final -0.57356163301491258633 remap Changing box ... triclinic box = (-7.7337164 -8.9481716 -21.272687) to (7.7337164 8.9481716 21.272687) with tilt (-0.0066875801 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.272687) to (7.7337164 8.9504182 21.272687) with tilt (-0.0066875801 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066875801 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066892592 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57356163) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911131 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002772497 estimated relative force accuracy = 8.3492924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.24498794 -5.7548236 31554.006 29110.298 33297.85 -800.62717 46.554372 -21.608687 -132.70939 31141.383 28729.63 32862.423 -790.15758 45.945593 -21.326116 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732825 ave 732825 max 732825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732825 Ave neighs/atom = 598.71324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 30911.145365321262943 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 8.9526647539987482816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 8.9526647539987482816 z final -21.283369130595513496 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 8.9526647539987482816 z final -21.283369130595513496 21.283369130595513496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 8.9526647539987482816 z final -21.283369130595513496 21.283369130595513496 xy final -0.0066909381918368081646 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 8.9526647539987482816 z final -21.283369130595513496 21.283369130595513496 xy final -0.0066909381918368081646 xz final -0.37731224954674519312 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7356576377773986763 7.7356576377773986763 y final -8.9526647539987482816 8.9526647539987482816 z final -21.283369130595513496 21.283369130595513496 xy final -0.0066909381918368081646 xz final -0.37731224954674519312 yz final -0.57370559928825970442 remap Changing box ... triclinic box = (-7.7356576 -8.9504182 -21.278028) to (7.7356576 8.9504182 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.278028) to (7.7356576 8.9526648 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066892592 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066909382 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066909382 -0.37731225 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066909382 -0.37731225 -0.5737056) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110014 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027744536 estimated relative force accuracy = 8.3551846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.22969642 -5.7549604 29550.996 27049.125 31251.669 -820.44351 93.254257 19.619638 -132.71254 29164.566 26695.41 30842.999 -809.71479 92.034796 19.363077 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732423 ave 732423 max 732423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732423 Ave neighs/atom = 598.3848 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28900.991737243650277 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 8.9549113449031398915 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 8.9549113449031398915 z final -21.28871000114271439 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 8.9549113449031398915 z final -21.28871000114271439 21.28871000114271439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 8.9549113449031398915 z final -21.28871000114271439 21.28871000114271439 xy final -0.0066926172227506951565 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 8.9549113449031398915 z final -21.28871000114271439 21.28871000114271439 xy final -0.0066926172227506951565 xz final -0.3774069326708472949 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7375988316639183751 7.7375988316639183751 y final -8.9549113449031398915 8.9549113449031398915 z final -21.28871000114271439 21.28871000114271439 xy final -0.0066926172227506951565 xz final -0.3774069326708472949 yz final -0.57384956556160682251 remap Changing box ... triclinic box = (-7.7375988 -8.9526648 -21.283369) to (7.7375988 8.9526648 21.283369) with tilt (-0.0066909382 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.283369) to (7.7375988 8.9549113 21.283369) with tilt (-0.0066909382 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066909382 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066926172 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066926172 -0.37740693 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066926172 -0.37740693 -0.57384957) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108718 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027764113 estimated relative force accuracy = 8.3610801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.21440307 -5.7550873 27550.218 24990.267 29207.614 -840.39354 139.93205 60.83143 -132.71547 27189.951 24663.476 28825.674 -829.40394 138.10219 60.035954 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731904 ave 731904 max 731904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731904 Ave neighs/atom = 597.96078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26893.033671589200821 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 8.957157935807529725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 8.957157935807529725 z final -21.294050871689915283 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 8.957157935807529725 z final -21.294050871689915283 21.294050871689915283 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 8.957157935807529725 z final -21.294050871689915283 21.294050871689915283 xy final -0.006694296253664581281 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 8.957157935807529725 z final -21.294050871689915283 21.294050871689915283 xy final -0.006694296253664581281 xz final -0.37750161579494934116 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7395400255504362974 7.7395400255504362974 y final -8.957157935807529725 8.957157935807529725 z final -21.294050871689915283 21.294050871689915283 xy final -0.006694296253664581281 xz final -0.37750161579494934116 yz final -0.5739935318349539406 remap Changing box ... triclinic box = (-7.73954 -8.9549113 -21.28871) to (7.73954 8.9549113 21.28871) with tilt (-0.0066926172 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.28871) to (7.73954 8.9571579 21.28871) with tilt (-0.0066926172 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066926172 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066942963 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57399353) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107422 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000277837 estimated relative force accuracy = 8.3669789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.19910842 -5.7552056 25551.299 22933.042 27165.618 -860.05223 186.60386 102.05893 -132.71819 25217.172 22633.152 26810.38 -848.80555 184.16369 100.72433 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731505 ave 731505 max 731505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731505 Ave neighs/atom = 597.6348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24886.901445876068465 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 8.9594045267119213349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 8.9594045267119213349 z final -21.299391742237116176 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 8.9594045267119213349 z final -21.299391742237116176 21.299391742237116176 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 8.9594045267119213349 z final -21.299391742237116176 21.299391742237116176 xy final -0.0066959752845784674055 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 8.9594045267119213349 z final -21.299391742237116176 21.299391742237116176 xy final -0.0066959752845784674055 xz final -0.37759629891905138743 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7414812194369551079 7.7414812194369551079 y final -8.9594045267119213349 8.9594045267119213349 z final -21.299391742237116176 21.299391742237116176 xy final -0.0066959752845784674055 xz final -0.37759629891905138743 yz final -0.57413749810830105869 remap Changing box ... triclinic box = (-7.7414812 -8.9571579 -21.294051) to (7.7414812 8.9571579 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.294051) to (7.7414812 8.9594045 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066942963 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066959753 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066959753 -0.3775963 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066959753 -0.3775963 -0.5741375) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106127 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027803299 estimated relative force accuracy = 8.372881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.18381162 -5.7553147 23554.31 20877.73 25125.707 -879.68135 233.26416 143.24168 -132.72071 23246.297 20604.717 24797.145 -868.17799 230.21383 141.36854 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731181 ave 731181 max 731181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731181 Ave neighs/atom = 597.3701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22882.719639860744792 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 8.9616511176163129448 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 8.9616511176163129448 z final -21.30473261278431707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 8.9616511176163129448 z final -21.30473261278431707 21.30473261278431707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 8.9616511176163129448 z final -21.30473261278431707 21.30473261278431707 xy final -0.00669765431549235353 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 8.9616511176163129448 z final -21.30473261278431707 21.30473261278431707 xy final -0.00669765431549235353 xz final -0.3776909820431534337 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7434224133234739185 7.7434224133234739185 y final -8.9616511176163129448 8.9616511176163129448 z final -21.30473261278431707 21.30473261278431707 xy final -0.00669765431549235353 xz final -0.3776909820431534337 yz final -0.57428146438164817678 remap Changing box ... triclinic box = (-7.7434224 -8.9594045 -21.299392) to (7.7434224 8.9594045 21.299392) with tilt (-0.0066959753 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.299392) to (7.7434224 8.9616511 21.299392) with tilt (-0.0066959753 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066959753 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066976543 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066976543 -0.37769098 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066976543 -0.37769098 -0.57428146) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104831 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027822909 estimated relative force accuracy = 8.3787863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.16851311 -5.7554147 21559.391 18824.396 23087.702 -899.37302 279.82257 184.41842 -132.72302 21277.465 18578.234 22785.79 -887.61216 276.1634 182.00683 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730860 ave 730860 max 730860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730860 Ave neighs/atom = 597.10784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20880.496256902533787 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 8.9638977085207045548 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 8.9638977085207045548 z final -21.310073483331517963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 8.9638977085207045548 z final -21.310073483331517963 21.310073483331517963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 8.9638977085207045548 z final -21.310073483331517963 21.310073483331517963 xy final -0.0066993333464062405219 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 8.9638977085207045548 z final -21.310073483331517963 21.310073483331517963 xy final -0.0066993333464062405219 xz final -0.37778566516725553548 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7453636072099936172 7.7453636072099936172 y final -8.9638977085207045548 8.9638977085207045548 z final -21.310073483331517963 21.310073483331517963 xy final -0.0066993333464062405219 xz final -0.37778566516725553548 yz final -0.57442543065499529487 remap Changing box ... triclinic box = (-7.7453636 -8.9616511 -21.304733) to (7.7453636 8.9616511 21.304733) with tilt (-0.0066976543 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.304733) to (7.7453636 8.9638977 21.304733) with tilt (-0.0066976543 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066976543 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066993333 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57442543) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103536 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027842529 estimated relative force accuracy = 8.384695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.15321401 -5.7555057 19566.518 16772.894 21051.746 -918.9507 326.28963 225.49454 -132.72512 19310.652 16553.559 20776.457 -906.93382 322.02283 222.54581 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730323 ave 730323 max 730323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730323 Ave neighs/atom = 596.66912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18880.223071688444179 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 8.9661442994250943883 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 8.9661442994250943883 z final -21.315414353878718856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 8.9661442994250943883 z final -21.315414353878718856 21.315414353878718856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 8.9661442994250943883 z final -21.315414353878718856 21.315414353878718856 xy final -0.0067010123773201266464 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 8.9661442994250943883 z final -21.315414353878718856 21.315414353878718856 xy final -0.0067010123773201266464 xz final -0.37788034829135758175 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7473048010965115395 7.7473048010965115395 y final -8.9661442994250943883 8.9661442994250943883 z final -21.315414353878718856 21.315414353878718856 xy final -0.0067010123773201266464 xz final -0.37788034829135758175 yz final -0.57456939692834241296 remap Changing box ... triclinic box = (-7.7473048 -8.9638977 -21.310073) to (7.7473048 8.9638977 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.310073) to (7.7473048 8.9661443 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0066993333 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0067010124 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0067010124 -0.37788035 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0067010124 -0.37788035 -0.5745694) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102241 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027862161 estimated relative force accuracy = 8.390607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.13791106 -5.7555873 17575.45 14723.46 19017.953 -938.46756 372.79507 266.57395 -132.727 17345.62 14530.925 18769.26 -926.19547 367.92013 263.08803 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729924 ave 729924 max 729924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729924 Ave neighs/atom = 596.34314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16881.935305074395728 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 8.9683908903294859982 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 8.9683908903294859982 z final -21.320755224425919749 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 8.9683908903294859982 z final -21.320755224425919749 21.320755224425919749 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 8.9683908903294859982 z final -21.320755224425919749 21.320755224425919749 xy final -0.006702691408234012771 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 8.9683908903294859982 z final -21.320755224425919749 21.320755224425919749 xy final -0.006702691408234012771 xz final -0.37797503141545968353 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7492459949830303501 7.7492459949830303501 y final -8.9683908903294859982 8.9683908903294859982 z final -21.320755224425919749 21.320755224425919749 xy final -0.006702691408234012771 xz final -0.37797503141545968353 yz final -0.57471336320168953105 remap Changing box ... triclinic box = (-7.749246 -8.9661443 -21.315414) to (7.749246 8.9661443 21.315414) with tilt (-0.0067010124 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.315414) to (7.749246 8.9683909 21.315414) with tilt (-0.0067010124 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067010124 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067026914 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067026914 -0.37797503 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067026914 -0.37797503 -0.57471336) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100945 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027881803 estimated relative force accuracy = 8.3965223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.12260869 -5.7556601 15586.198 12675.995 16986.14 -958.012 419.19622 307.5425 -132.72868 15382.381 12510.235 16764.017 -945.48434 413.71451 303.52085 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729444 ave 729444 max 729444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729444 Ave neighs/atom = 595.95098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14885.544371917092576 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 8.9706374812338776081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 8.9706374812338776081 z final -21.326096094973120643 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 8.9706374812338776081 z final -21.326096094973120643 21.326096094973120643 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 8.9706374812338776081 z final -21.326096094973120643 21.326096094973120643 xy final -0.0067043704391478988955 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 8.9706374812338776081 z final -21.326096094973120643 21.326096094973120643 xy final -0.0067043704391478988955 xz final -0.37806971453956172979 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7511871888695491606 7.7511871888695491606 y final -8.9706374812338776081 8.9706374812338776081 z final -21.326096094973120643 21.326096094973120643 xy final -0.0067043704391478988955 xz final -0.37806971453956172979 yz final -0.57485732947503664914 remap Changing box ... triclinic box = (-7.7511872 -8.9683909 -21.320755) to (7.7511872 8.9683909 21.320755) with tilt (-0.0067026914 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.320755) to (7.7511872 8.9706375 21.320755) with tilt (-0.0067026914 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067026914 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067043704 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57485733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099651 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027901457 estimated relative force accuracy = 8.4024408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.10730439 -5.7557229 13599.407 10631.103 14956.251 -977.15222 465.50065 348.57483 -132.73013 13421.572 10492.083 14760.672 -964.37427 459.41342 344.01661 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13091 ave 13091 max 13091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729018 ave 729018 max 729018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729018 Ave neighs/atom = 595.60294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12891.442126835016097 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 8.972884072138269218 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 8.972884072138269218 z final -21.331436965520321536 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 8.972884072138269218 z final -21.331436965520321536 21.331436965520321536 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 8.972884072138269218 z final -21.331436965520321536 21.331436965520321536 xy final -0.00670604947006178502 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 8.972884072138269218 z final -21.331436965520321536 21.331436965520321536 xy final -0.00670604947006178502 xz final -0.37816439766366383157 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7531283827560688593 7.7531283827560688593 y final -8.972884072138269218 8.972884072138269218 z final -21.331436965520321536 21.331436965520321536 xy final -0.00670604947006178502 xz final -0.37816439766366383157 yz final -0.57500129574838376723 remap Changing box ... triclinic box = (-7.7531284 -8.9706375 -21.326096) to (7.7531284 8.9706375 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.326096) to (7.7531284 8.9728841 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067043704 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067060495 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067060495 -0.3781644 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067060495 -0.3781644 -0.5750013) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098356 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027921121 estimated relative force accuracy = 8.4083627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.091999214 -5.7557771 11613.939 8587.8608 12928.512 -996.51145 511.85869 389.55614 -132.73137 11462.066 8475.5596 12759.45 -983.48033 505.16525 384.46202 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13081 ave 13081 max 13081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728610 ave 728610 max 728610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728610 Ave neighs/atom = 595.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10899.02516045495031 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 8.9751306630426590516 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 8.9751306630426590516 z final -21.336777836067522429 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 8.9751306630426590516 z final -21.336777836067522429 21.336777836067522429 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 8.9751306630426590516 z final -21.336777836067522429 21.336777836067522429 xy final -0.0067077285009756711445 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 8.9751306630426590516 z final -21.336777836067522429 21.336777836067522429 xy final -0.0067077285009756711445 xz final -0.37825908078776587784 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7550695766425867816 7.7550695766425867816 y final -8.9751306630426590516 8.9751306630426590516 z final -21.336777836067522429 21.336777836067522429 xy final -0.0067077285009756711445 xz final -0.37825908078776587784 yz final -0.57514526202173088532 remap Changing box ... triclinic box = (-7.7550696 -8.9728841 -21.331437) to (7.7550696 8.9728841 21.331437) with tilt (-0.0067060495 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.331437) to (7.7550696 8.9751307 21.331437) with tilt (-0.0067060495 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067060495 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067077285 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067077285 -0.37825908 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067077285 -0.37825908 -0.57514526) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097061 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027940797 estimated relative force accuracy = 8.4142879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.076694824 -5.755822 9630.4846 6546.8899 10902.829 -1015.8339 558.21786 430.48788 -132.73241 9504.5494 6461.278 10760.255 -1002.5501 550.9182 424.85851 Loop time of 7.42e-07 on 1 procs for 0 steps with 1224 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728184 ave 728184 max 728184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728184 Ave neighs/atom = 594.92157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8908.6941517490940896 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 8.9773772539470506615 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 8.9773772539470506615 z final -21.342118706614723322 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 8.9773772539470506615 z final -21.342118706614723322 21.342118706614723322 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 8.9773772539470506615 z final -21.342118706614723322 21.342118706614723322 xy final -0.006709407531889557269 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 8.9773772539470506615 z final -21.342118706614723322 21.342118706614723322 xy final -0.006709407531889557269 xz final -0.37835376391186792411 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7570107705291055922 7.7570107705291055922 y final -8.9773772539470506615 8.9773772539470506615 z final -21.342118706614723322 21.342118706614723322 xy final -0.006709407531889557269 xz final -0.37835376391186792411 yz final -0.57528922829507800341 remap Changing box ... triclinic box = (-7.7570108 -8.9751307 -21.336778) to (7.7570108 8.9751307 21.336778) with tilt (-0.0067077285 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.336778) to (7.7570108 8.9773773 21.336778) with tilt (-0.0067077285 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067077285 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067094075 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57528923) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095767 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027960483 estimated relative force accuracy = 8.4202164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.061386224 -5.7558579 7648.8332 4507.5111 8879.1713 -1035.2805 604.39792 471.40654 -132.73324 7548.8114 4448.5676 8763.0608 -1021.7425 596.49437 465.24208 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727692 ave 727692 max 727692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727692 Ave neighs/atom = 594.51961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6920.1465814164748735 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 8.9796238448514422714 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 8.9796238448514422714 z final -21.347459577161924216 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 8.9796238448514422714 z final -21.347459577161924216 21.347459577161924216 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 8.9796238448514422714 z final -21.347459577161924216 21.347459577161924216 xy final -0.0067110865628034433936 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 8.9796238448514422714 z final -21.347459577161924216 21.347459577161924216 xy final -0.0067110865628034433936 xz final -0.37844844703597002589 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7589519644156244027 7.7589519644156244027 y final -8.9796238448514422714 8.9796238448514422714 z final -21.347459577161924216 21.347459577161924216 xy final -0.0067110865628034433936 xz final -0.37844844703597002589 yz final -0.5754331945684251215 remap Changing box ... triclinic box = (-7.758952 -8.9773773 -21.342119) to (7.758952 8.9773773 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.342119) to (7.758952 8.9796238 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067094075 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067110866 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57543319) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094473 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002798018 estimated relative force accuracy = 8.4261481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.046076317 -5.755885 5668.9337 2469.8822 6857.4047 -1054.736 650.61616 512.19205 -132.73386 5594.8026 2437.5842 6767.7323 -1040.9435 642.10822 505.49425 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727242 ave 727242 max 727242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727242 Ave neighs/atom = 594.15196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4933.3730200740665168 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 8.9818704357558338813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 8.9818704357558338813 z final -21.352800447709125109 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 8.9818704357558338813 z final -21.352800447709125109 21.352800447709125109 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 8.9818704357558338813 z final -21.352800447709125109 21.352800447709125109 xy final -0.0067127655937173303854 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 8.9818704357558338813 z final -21.352800447709125109 21.352800447709125109 xy final -0.0067127655937173303854 xz final -0.37854313016007212767 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7608931583021441014 7.7608931583021441014 y final -8.9818704357558338813 8.9818704357558338813 z final -21.352800447709125109 21.352800447709125109 xy final -0.0067127655937173303854 xz final -0.37854313016007212767 yz final -0.57557716084177223959 remap Changing box ... triclinic box = (-7.7608932 -8.9796238 -21.34746) to (7.7608932 8.9796238 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.34746) to (7.7608932 8.9818704 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067110866 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067127656 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57557716) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093179 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027999888 estimated relative force accuracy = 8.4320832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.030775577 -5.7559029 3691.0735 434.24825 4837.6949 -1074.1423 696.81566 552.96067 -132.73427 3642.8064 428.5697 4774.4337 -1060.096 687.70359 545.72975 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726828 ave 726828 max 726828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726828 Ave neighs/atom = 593.81373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2948.6032553588338487 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final -0.00671444462463121651 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final -0.00671444462463121651 xz final -0.37863781328417417393 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final -0.00671444462463121651 xz final -0.37863781328417417393 yz final -0.57572112711511935768 remap Changing box ... triclinic box = (-7.7628344 -8.9818704 -21.3528) to (7.7628344 8.9818704 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.3528) to (7.7628344 8.984117 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067127656 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028019607 estimated relative force accuracy = 8.4380216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.015520245 -5.7559115 1715.0895 -1599.3322 2820.1422 -1093.4364 742.97749 593.79551 -132.73447 1692.6617 -1578.4182 2783.264 -1079.1378 733.26177 586.03061 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726300 ave 726300 max 726300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726300 Ave neighs/atom = 593.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 965.83582615011630423 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 8.9863636175646153248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 8.9863636175646153248 z final -21.363482188803526896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 8.9863636175646153248 z final -21.363482188803526896 21.363482188803526896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 8.9863636175646153248 z final -21.363482188803526896 21.363482188803526896 xy final -0.0067161236555451026345 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 8.9863636175646153248 z final -21.363482188803526896 21.363482188803526896 xy final -0.0067161236555451026345 xz final -0.3787324964082762202 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7647755460751808343 7.7647755460751808343 y final -8.9863636175646153248 8.9863636175646153248 z final -21.363482188803526896 21.363482188803526896 xy final -0.0067161236555451026345 xz final -0.3787324964082762202 yz final -0.57586509338846647577 remap Changing box ... triclinic box = (-7.7647755 -8.984117 -21.358141) to (7.7647755 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.358141) to (7.7647755 8.9863636 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067144446 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067161237 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028039338 estimated relative force accuracy = 8.4439632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.00035585946 -5.7559106 -258.90159 -3630.8607 804.67199 -1112.6885 789.04427 634.52472 -132.73445 -255.51601 -3583.3809 794.14951 -1098.1382 778.72615 626.22721 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725790 ave 725790 max 725790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725790 Ave neighs/atom = 592.96569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 8.9886102084690069347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 8.9886102084690069347 z final -21.368823059350727789 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 8.9886102084690069347 z final -21.368823059350727789 21.368823059350727789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 8.9886102084690069347 z final -21.368823059350727789 21.368823059350727789 xy final -0.0067178026864589896264 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 8.9886102084690069347 z final -21.368823059350727789 21.368823059350727789 xy final -0.0067178026864589896264 xz final -0.37882717953237832198 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.766716739961700533 7.766716739961700533 y final -8.9886102084690069347 8.9886102084690069347 z final -21.368823059350727789 21.368823059350727789 xy final -0.0067178026864589896264 xz final -0.37882717953237832198 yz final -0.57600905966181359386 remap Changing box ... triclinic box = (-7.7667167 -8.9863636 -21.363482) to (7.7667167 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.363482) to (7.7667167 8.9886102 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067178027 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57600906) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089298 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028059079 estimated relative force accuracy = 8.4499082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.015473203 -5.7559011 -2231.2446 -5660.6214 -1209.0541 -1132.0045 835.04526 675.24275 -132.73423 -2202.0672 -5586.5989 -1193.2436 -1117.2016 824.1256 666.41278 Loop time of 7.72e-07 on 1 procs for 0 steps with 1224 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725262 ave 725262 max 725262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725262 Ave neighs/atom = 592.53431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 8.9908567993733967683 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 8.9908567993733967683 z final -21.374163929897928682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 8.9908567993733967683 z final -21.374163929897928682 21.374163929897928682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 8.9908567993733967683 z final -21.374163929897928682 21.374163929897928682 xy final -0.0067194817173728748835 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 8.9908567993733967683 z final -21.374163929897928682 21.374163929897928682 xy final -0.0067194817173728748835 xz final -0.37892186265648031274 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7686579338482175672 7.7686579338482175672 y final -8.9908567993733967683 8.9908567993733967683 z final -21.374163929897928682 21.374163929897928682 xy final -0.0067194817173728748835 xz final -0.37892186265648031274 yz final -0.57615302593516071195 remap Changing box ... triclinic box = (-7.7686579 -8.9886102 -21.368823) to (7.7686579 8.9886102 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.368823) to (7.7686579 8.9908568 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067178027 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067194817 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57615303) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088005 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028078831 estimated relative force accuracy = 8.4558565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.030731995 -5.7558825 -4201.6547 -7688.5144 -3220.7652 -1151.3505 880.93561 715.85178 -132.73381 -4146.7108 -7587.9737 -3178.6481 -1136.2946 869.41585 706.49078 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724935 ave 724935 max 724935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724935 Ave neighs/atom = 592.26716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 8.9931033902777883782 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 8.9931033902777883782 z final -21.379504800445129575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 8.9931033902777883782 z final -21.379504800445129575 21.379504800445129575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 8.9931033902777883782 z final -21.379504800445129575 21.379504800445129575 xy final -0.0067211607482867618754 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 8.9931033902777883782 z final -21.379504800445129575 21.379504800445129575 xy final -0.0067211607482867618754 xz final -0.37901654578058241452 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7705991277347372659 7.7705991277347372659 y final -8.9931033902777883782 8.9931033902777883782 z final -21.379504800445129575 21.379504800445129575 xy final -0.0067211607482867618754 xz final -0.37901654578058241452 yz final -0.57629699220850783004 remap Changing box ... triclinic box = (-7.7705991 -8.9908568 -21.374164) to (7.7705991 8.9908568 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.374164) to (7.7705991 8.9931034 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067194817 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067211607 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57629699) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086711 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028098594 estimated relative force accuracy = 8.4618081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.045991524 -5.7558545 -6170.1923 -9714.1767 -5230.4196 -1170.6522 926.753 756.49634 -132.73316 -6089.5063 -9587.147 -5162.0228 -1155.3439 914.6341 746.60384 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724449 ave 724449 max 724449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724449 Ave neighs/atom = 591.8701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 8.9953499811821782117 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 8.9953499811821782117 z final -21.384845670992326916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 8.9953499811821782117 z final -21.384845670992326916 21.384845670992326916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 8.9953499811821782117 z final -21.384845670992326916 21.384845670992326916 xy final -0.0067228397792006471326 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 8.9953499811821782117 z final -21.384845670992326916 21.384845670992326916 xy final -0.0067228397792006471326 xz final -0.37911122890468446078 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7725403216212551882 7.7725403216212551882 y final -8.9953499811821782117 8.9953499811821782117 z final -21.384845670992326916 21.384845670992326916 xy final -0.0067228397792006471326 xz final -0.37911122890468446078 yz final -0.5764409584818548371 remap Changing box ... triclinic box = (-7.7725403 -8.9931034 -21.379505) to (7.7725403 8.9931034 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.379505) to (7.7725403 8.99535 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067211607 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067228398 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57644096) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085418 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028118368 estimated relative force accuracy = 8.467763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.061250159 -5.7558175 -8136.7883 -11737.927 -7238.0944 -1189.9661 972.59343 797.06168 -132.73231 -8030.3857 -11584.433 -7143.4438 -1174.4053 959.87509 786.63872 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723921 ave 723921 max 723921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723921 Ave neighs/atom = 591.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 8.997596572086571598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 8.997596572086571598 z final -21.390186541539531362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 8.997596572086571598 z final -21.390186541539531362 21.390186541539531362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 8.997596572086571598 z final -21.390186541539531362 21.390186541539531362 xy final -0.0067245188101145341245 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 8.997596572086571598 z final -21.390186541539531362 21.390186541539531362 xy final -0.0067245188101145341245 xz final -0.37920591202878656256 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7744815155077748869 7.7744815155077748869 y final -8.997596572086571598 8.997596572086571598 z final -21.390186541539531362 21.390186541539531362 xy final -0.0067245188101145341245 xz final -0.37920591202878656256 yz final -0.57658492475520206622 remap Changing box ... triclinic box = (-7.7744815 -8.99535 -21.384846) to (7.7744815 8.99535 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.384846) to (7.7744815 8.9975966 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067228398 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067245188 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57658492) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084126 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028138153 estimated relative force accuracy = 8.4737211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.076512984 -5.7557713 -10101.449 -13759.856 -9243.6691 -1209.2367 1018.3251 837.5717 -132.73124 -9969.3553 -13579.922 -9122.7921 -1193.4239 1005.0087 826.619 Loop time of 6.91e-07 on 1 procs for 0 steps with 1224 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723411 ave 723411 max 723411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723411 Ave neighs/atom = 591.02206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 8.9998431629909632079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 8.9998431629909632079 z final -21.395527412086732255 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 8.9998431629909632079 z final -21.395527412086732255 21.395527412086732255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 8.9998431629909632079 z final -21.395527412086732255 21.395527412086732255 xy final -0.006726197841028420249 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 8.9998431629909632079 z final -21.395527412086732255 21.395527412086732255 xy final -0.006726197841028420249 xz final -0.37930059515288866434 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7764227093942936975 7.7764227093942936975 y final -8.9998431629909632079 8.9998431629909632079 z final -21.395527412086732255 21.395527412086732255 xy final -0.006726197841028420249 xz final -0.37930059515288866434 yz final -0.57672889102854918431 remap Changing box ... triclinic box = (-7.7764227 -8.9975966 -21.390187) to (7.7764227 8.9975966 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.390187) to (7.7764227 8.9998432 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067245188 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067261978 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57672889) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082833 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028157949 estimated relative force accuracy = 8.4796826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.091777121 -5.7557159 -12064.211 -15779.839 -11247.176 -1228.465 1064.0837 878.12507 -132.72996 -11906.451 -15573.49 -11100.1 -1212.4007 1050.169 866.64206 Loop time of 6.11e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722826 ave 722826 max 722826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722826 Ave neighs/atom = 590.54412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 9.0020897538953530415 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 9.0020897538953530415 z final -21.400868282633929596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 9.0020897538953530415 z final -21.400868282633929596 21.400868282633929596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 9.0020897538953530415 z final -21.400868282633929596 21.400868282633929596 xy final -0.0067278768719423063735 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 9.0020897538953530415 z final -21.400868282633929596 21.400868282633929596 xy final -0.0067278768719423063735 xz final -0.3793952782769906551 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7783639032808116198 7.7783639032808116198 y final -9.0020897538953530415 9.0020897538953530415 z final -21.400868282633929596 21.400868282633929596 xy final -0.0067278768719423063735 xz final -0.3793952782769906551 yz final -0.57687285730189619137 remap Changing box ... triclinic box = (-7.7783639 -8.9998432 -21.395527) to (7.7783639 8.9998432 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.395527) to (7.7783639 9.0020898 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067261978 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067278769 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57687286) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908154 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028177756 estimated relative force accuracy = 8.4856474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.10710065 -5.7556513 -14025.063 -17797.887 -13248.769 -1247.6662 1109.8076 918.70394 -132.72847 -13841.661 -17565.149 -13075.518 -1231.3508 1095.2949 906.69029 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722325 ave 722325 max 722325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722325 Ave neighs/atom = 590.1348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 9.0043363447997446514 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 9.0043363447997446514 z final -21.406209153181134042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 9.0043363447997446514 z final -21.406209153181134042 21.406209153181134042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 9.0043363447997446514 z final -21.406209153181134042 21.406209153181134042 xy final -0.006729555902856192498 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 9.0043363447997446514 z final -21.406209153181134042 21.406209153181134042 xy final -0.006729555902856192498 xz final -0.37948996140109275688 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7803050971673313185 7.7803050971673313185 y final -9.0043363447997446514 9.0043363447997446514 z final -21.406209153181134042 21.406209153181134042 xy final -0.006729555902856192498 xz final -0.37948996140109275688 yz final -0.57701682357524342049 remap Changing box ... triclinic box = (-7.7803051 -9.0020898 -21.400868) to (7.7803051 9.0020898 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.400868) to (7.7803051 9.0043363 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067278769 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067295559 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57701682) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080248 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028197573 estimated relative force accuracy = 8.4916155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.12242659 -5.7555775 -15984.183 -19814.038 -15248.374 -1266.9091 1155.4698 959.11884 -132.72677 -15775.162 -19554.935 -15048.976 -1250.3421 1140.3601 946.5767 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13024 ave 13024 max 13024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721752 ave 721752 max 721752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721752 Ave neighs/atom = 589.66667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 9.0065829357041362613 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 9.0065829357041362613 z final -21.411550023728334935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 9.0065829357041362613 z final -21.411550023728334935 21.411550023728334935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 9.0065829357041362613 z final -21.411550023728334935 21.411550023728334935 xy final -0.0067312349337700794899 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 9.0065829357041362613 z final -21.411550023728334935 21.411550023728334935 xy final -0.0067312349337700794899 xz final -0.37958464452519485866 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7822462910538510172 7.7822462910538510172 y final -9.0065829357041362613 9.0065829357041362613 z final -21.411550023728334935 21.411550023728334935 xy final -0.0067312349337700794899 xz final -0.37958464452519485866 yz final -0.57716078984859053858 remap Changing box ... triclinic box = (-7.7822463 -9.0043363 -21.406209) to (7.7822463 9.0043363 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.406209) to (7.7822463 9.0065829 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067295559 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067312349 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57716079) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078956 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028217402 estimated relative force accuracy = 8.4975869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.13775318 -5.7554946 -17941.197 -21827.952 -17246.034 -1286.1878 1201.0985 999.41868 -132.72486 -17706.584 -21542.514 -17020.512 -1269.3687 1185.3921 986.34955 Loop time of 6.41e-07 on 1 procs for 0 steps with 1224 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721047 ave 721047 max 721047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721047 Ave neighs/atom = 589.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 9.0088295266085260948 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 9.0088295266085260948 z final -21.416890894275535828 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 9.0088295266085260948 z final -21.416890894275535828 21.416890894275535828 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 9.0088295266085260948 z final -21.416890894275535828 21.416890894275535828 xy final -0.0067329139646839647471 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 9.0088295266085260948 z final -21.416890894275535828 21.416890894275535828 xy final -0.0067329139646839647471 xz final -0.37967932764929690492 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7841874849403680514 7.7841874849403680514 y final -9.0088295266085260948 9.0088295266085260948 z final -21.416890894275535828 21.416890894275535828 xy final -0.0067329139646839647471 xz final -0.37967932764929690492 yz final -0.57730475612193765667 remap Changing box ... triclinic box = (-7.7841875 -9.0065829 -21.41155) to (7.7841875 9.0065829 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.41155) to (7.7841875 9.0088295 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.0067312349 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.006732914 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.006732914 -0.37967933 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.006732914 -0.37967933 -0.57730476) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077664 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028237242 estimated relative force accuracy = 8.5035616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.15308165 -5.7554023 -19896.253 -23839.777 -19241.59 -1305.3235 1246.7226 1039.831 -132.72273 -19636.075 -23528.031 -18989.973 -1288.2541 1230.4195 1026.2334 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13003 ave 13003 max 13003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720426 ave 720426 max 720426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720426 Ave neighs/atom = 588.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 9.0110761175129177047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 9.0110761175129177047 z final -21.422231764822736721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 9.0110761175129177047 z final -21.422231764822736721 21.422231764822736721 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 9.0110761175129177047 z final -21.422231764822736721 21.422231764822736721 xy final -0.0067345929955978517389 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 9.0110761175129177047 z final -21.422231764822736721 21.422231764822736721 xy final -0.0067345929955978517389 xz final -0.3797740107733990067 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7861286788268877501 7.7861286788268877501 y final -9.0110761175129177047 9.0110761175129177047 z final -21.422231764822736721 21.422231764822736721 xy final -0.0067345929955978517389 xz final -0.3797740107733990067 yz final -0.57744872239528477476 remap Changing box ... triclinic box = (-7.7861287 -9.0088295 -21.416891) to (7.7861287 9.0088295 21.416891) with tilt (-0.006732914 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.416891) to (7.7861287 9.0110761 21.416891) with tilt (-0.006732914 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006732914 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006734593 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006734593 -0.37977401 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006734593 -0.37977401 -0.57744872) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076372 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028257093 estimated relative force accuracy = 8.5095396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.16841123 -5.7553009 -21849.646 -25849.816 -21235.219 -1324.4904 1292.2264 1080.103 -132.72039 -21563.924 -25511.785 -20957.532 -1307.1704 1275.3283 1065.9788 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12997 ave 12997 max 12997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719856 ave 719856 max 719856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719856 Ave neighs/atom = 588.11765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 9.0133227084173075383 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 9.0133227084173075383 z final -21.427572635369934062 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 9.0133227084173075383 z final -21.427572635369934062 21.427572635369934062 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 9.0133227084173075383 z final -21.427572635369934062 21.427572635369934062 xy final -0.0067362720265117369961 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 9.0133227084173075383 z final -21.427572635369934062 21.427572635369934062 xy final -0.0067362720265117369961 xz final -0.37986869389750099746 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7880698727134056725 7.7880698727134056725 y final -9.0133227084173075383 9.0133227084173075383 z final -21.427572635369934062 21.427572635369934062 xy final -0.0067362720265117369961 xz final -0.37986869389750099746 yz final -0.57759268866863178182 remap Changing box ... triclinic box = (-7.7880699 -9.0110761 -21.422232) to (7.7880699 9.0110761 21.422232) with tilt (-0.006734593 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.422232) to (7.7880699 9.0133227 21.422232) with tilt (-0.006734593 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006734593 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006736272 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006736272 -0.37986869 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006736272 -0.37986869 -0.57759269) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075081 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028276955 estimated relative force accuracy = 8.5155209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.18374241 -5.7551905 -23801.024 -27858.092 -23226.831 -1343.5927 1337.6732 1120.4091 -132.71785 -23489.784 -27493.8 -22923.1 -1326.0229 1320.1808 1105.7578 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719148 ave 719148 max 719148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719148 Ave neighs/atom = 587.53922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 9.0155692993217009246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 9.0155692993217009246 z final -21.432913505917138508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 9.0155692993217009246 z final -21.432913505917138508 21.432913505917138508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 9.0155692993217009246 z final -21.432913505917138508 21.432913505917138508 xy final -0.006737951057425623988 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 9.0155692993217009246 z final -21.432913505917138508 21.432913505917138508 xy final -0.006737951057425623988 xz final -0.37996337702160309924 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7900110665999253712 7.7900110665999253712 y final -9.0155692993217009246 9.0155692993217009246 z final -21.432913505917138508 21.432913505917138508 xy final -0.006737951057425623988 xz final -0.37996337702160309924 yz final -0.57773665494197901094 remap Changing box ... triclinic box = (-7.7900111 -9.0133227 -21.427573) to (7.7900111 9.0133227 21.427573) with tilt (-0.006736272 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.427573) to (7.7900111 9.0155693 21.427573) with tilt (-0.006736272 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.006736272 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.0067379511 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57773665) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073789 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028296827 estimated relative force accuracy = 8.5215055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.19907468 -5.7550708 -25750.68 -29864.474 -25216.494 -1362.7112 1383.0631 1160.663 -132.71509 -25413.945 -29473.944 -24886.745 -1344.8914 1364.9771 1145.4854 Loop time of 3.71e-07 on 1 procs for 0 steps with 1224 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718578 ave 718578 max 718578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718578 Ave neighs/atom = 587.07353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 9.0178158902260925345 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 9.0178158902260925345 z final -21.438254376464339401 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 9.0178158902260925345 z final -21.438254376464339401 21.438254376464339401 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 9.0178158902260925345 z final -21.438254376464339401 21.438254376464339401 xy final -0.0067396300883395109799 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 9.0178158902260925345 z final -21.438254376464339401 21.438254376464339401 xy final -0.0067396300883395109799 xz final -0.38005806014570520102 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7919522604864441817 7.7919522604864441817 y final -9.0178158902260925345 9.0178158902260925345 z final -21.438254376464339401 21.438254376464339401 xy final -0.0067396300883395109799 xz final -0.38005806014570520102 yz final -0.57788062121532612903 remap Changing box ... triclinic box = (-7.7919523 -9.0155693 -21.432914) to (7.7919523 9.0155693 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.432914) to (7.7919523 9.0178159 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067379511 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067396301 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57788062) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072498 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028316711 estimated relative force accuracy = 8.5274934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.214409 -5.7549418 -27698.287 -31869.062 -27204.178 -1381.8549 1428.3386 1200.8679 -132.71211 -27336.084 -31452.319 -26848.437 -1363.7848 1409.6606 1185.1645 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718104 ave 718104 max 718104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718104 Ave neighs/atom = 586.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 9.020062481130482368 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 9.020062481130482368 z final -21.443595247011536742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 9.020062481130482368 z final -21.443595247011536742 21.443595247011536742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 9.020062481130482368 z final -21.443595247011536742 21.443595247011536742 xy final -0.006741309119253396237 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 9.020062481130482368 z final -21.443595247011536742 21.443595247011536742 xy final -0.006741309119253396237 xz final -0.38015274326980724728 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7938934543729621041 7.7938934543729621041 y final -9.020062481130482368 9.020062481130482368 z final -21.443595247011536742 21.443595247011536742 xy final -0.006741309119253396237 xz final -0.38015274326980724728 yz final -0.57802458748867313609 remap Changing box ... triclinic box = (-7.7938935 -9.0178159 -21.438254) to (7.7938935 9.0178159 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.438254) to (7.7938935 9.0200625 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067396301 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067413091 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57802459) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071207 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028336605 estimated relative force accuracy = 8.5334846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.22974364 -5.7548039 -29643.983 -33871.645 -29189.859 -1400.9381 1473.6301 1240.9414 -132.70893 -29256.337 -33428.714 -28808.151 -1382.6184 1454.3598 1224.7139 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717630 ave 717630 max 717630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717630 Ave neighs/atom = 586.29902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 9.0223090720348739779 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 9.0223090720348739779 z final -21.448936117558741188 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 9.0223090720348739779 z final -21.448936117558741188 21.448936117558741188 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 9.0223090720348739779 z final -21.448936117558741188 21.448936117558741188 xy final -0.0067429881501672832289 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 9.0223090720348739779 z final -21.448936117558741188 21.448936117558741188 xy final -0.0067429881501672832289 xz final -0.38024742639390934906 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7958346482594818028 7.7958346482594818028 y final -9.0223090720348739779 9.0223090720348739779 z final -21.448936117558741188 21.448936117558741188 xy final -0.0067429881501672832289 xz final -0.38024742639390934906 yz final -0.57816855376202036521 remap Changing box ... triclinic box = (-7.7958346 -9.0200625 -21.443595) to (7.7958346 9.0200625 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.443595) to (7.7958346 9.0223091 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067413091 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067429882 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57816855) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069916 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028356511 estimated relative force accuracy = 8.5394791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.24508066 -5.7546565 -31587.66 -35872.184 -31173.502 -1420.0157 1518.8972 1280.9681 -132.70553 -31174.597 -35403.093 -30765.855 -1401.4465 1499.0349 1264.2172 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717033 ave 717033 max 717033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717033 Ave neighs/atom = 585.81127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 9.0245556629392655879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 9.0245556629392655879 z final -21.454276988105942081 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 9.0245556629392655879 z final -21.454276988105942081 21.454276988105942081 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 9.0245556629392655879 z final -21.454276988105942081 21.454276988105942081 xy final -0.0067446671810811702208 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 9.0245556629392655879 z final -21.454276988105942081 21.454276988105942081 xy final -0.0067446671810811702208 xz final -0.38034210951801145084 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7977758421460006133 7.7977758421460006133 y final -9.0245556629392655879 9.0245556629392655879 z final -21.454276988105942081 21.454276988105942081 xy final -0.0067446671810811702208 xz final -0.38034210951801145084 yz final -0.5783125200353674833 remap Changing box ... triclinic box = (-7.7977758 -9.0223091 -21.448936) to (7.7977758 9.0223091 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.448936) to (7.7977758 9.0245557 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067429882 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067446672 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57831252) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068625 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028376428 estimated relative force accuracy = 8.5454769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.2604188 -5.7544998 -33529.478 -37870.619 -33155.128 -1439.022 1564.1261 1321.0398 -132.70192 -33091.022 -37375.395 -32721.567 -1420.2043 1543.6724 1303.7649 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716553 ave 716553 max 716553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716553 Ave neighs/atom = 585.41912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 9.0268022538436554214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 9.0268022538436554214 z final -21.459617858653142974 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 9.0268022538436554214 z final -21.459617858653142974 21.459617858653142974 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 9.0268022538436554214 z final -21.459617858653142974 21.459617858653142974 xy final -0.006746346211995055478 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 9.0268022538436554214 z final -21.459617858653142974 21.459617858653142974 xy final -0.006746346211995055478 xz final -0.3804367926421134416 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7997170360325185356 7.7997170360325185356 y final -9.0268022538436554214 9.0268022538436554214 z final -21.459617858653142974 21.459617858653142974 xy final -0.006746346211995055478 xz final -0.3804367926421134416 yz final -0.57845648630871449036 remap Changing box ... triclinic box = (-7.799717 -9.0245557 -21.454277) to (7.799717 9.0245557 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.454277) to (7.799717 9.0268023 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067446672 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067463462 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57845649) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067334 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028396355 estimated relative force accuracy = 8.551478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.27575841 -5.7543344 -35469.623 -39867.285 -35134.79 -1457.9845 1609.2879 1361.0379 -132.69811 -35005.796 -39345.952 -34675.341 -1438.9188 1588.2437 1343.24 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715848 ave 715848 max 715848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715848 Ave neighs/atom = 584.84314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 9.0290488447480470313 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 9.0290488447480470313 z final -21.464958729200343868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 9.0290488447480470313 z final -21.464958729200343868 21.464958729200343868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 9.0290488447480470313 z final -21.464958729200343868 21.464958729200343868 xy final -0.0067480252429089424698 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 9.0290488447480470313 z final -21.464958729200343868 21.464958729200343868 xy final -0.0067480252429089424698 xz final -0.38053147576621554338 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8016582299190382344 7.8016582299190382344 y final -9.0290488447480470313 9.0290488447480470313 z final -21.464958729200343868 21.464958729200343868 xy final -0.0067480252429089424698 xz final -0.38053147576621554338 yz final -0.57860045258206171948 remap Changing box ... triclinic box = (-7.8016582 -9.0268023 -21.459618) to (7.8016582 9.0268023 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.459618) to (7.8016582 9.0290488 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067463462 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067480252 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57860045) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066044 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028416294 estimated relative force accuracy = 8.5574825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.29109922 -5.75416 -37407.988 -41862.14 -37112.591 -1476.9546 1654.3627 1401.047 -132.69408 -36918.814 -41314.72 -36627.279 -1457.6408 1632.729 1382.7259 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12963 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715320 ave 715320 max 715320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715320 Ave neighs/atom = 584.41176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 9.0312954356524368649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 9.0312954356524368649 z final -21.470299599747541208 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 9.0312954356524368649 z final -21.470299599747541208 21.470299599747541208 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 9.0312954356524368649 z final -21.470299599747541208 21.470299599747541208 xy final -0.006749704273822827727 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 9.0312954356524368649 z final -21.470299599747541208 21.470299599747541208 xy final -0.006749704273822827727 xz final -0.38062615889031753413 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8035994238055561567 7.8035994238055561567 y final -9.0312954356524368649 9.0312954356524368649 z final -21.470299599747541208 21.470299599747541208 xy final -0.006749704273822827727 xz final -0.38062615889031753413 yz final -0.57874441885540872654 remap Changing box ... triclinic box = (-7.8035994 -9.0290488 -21.464959) to (7.8035994 9.0290488 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.464959) to (7.8035994 9.0312954 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067480252 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067497043 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57874442) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064754 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028436243 estimated relative force accuracy = 8.5634902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.30644122 -5.7539764 -39344.568 -43855.078 -39088.463 -1495.9274 1699.4432 1441.0106 -132.68985 -38830.069 -43281.597 -38577.314 -1476.3656 1677.22 1422.1669 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12963 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714780 ave 714780 max 714780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714780 Ave neighs/atom = 583.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 965.83582615011630423 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final -0.00671444462463121651 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final -0.00671444462463121651 xz final -0.37863781328417417393 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7628343521886620238 7.7628343521886620238 y final -8.9841170266602237149 8.9841170266602237149 z final -21.358141318256326002 21.358141318256326002 xy final -0.00671444462463121651 xz final -0.37863781328417417393 yz final -0.57572112711511935768 remap Changing box ... triclinic box = (-7.7628344 -9.0312954 -21.4703) to (7.7628344 9.0312954 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.4703) to (7.7628344 8.984117 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067497043 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) # 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) = 0.29091885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028019607 estimated relative force accuracy = 8.4380216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0 -5.7559115 1715.0895 -1599.3322 2820.1422 -1093.4364 742.97749 593.79551 -132.73447 1692.6617 -1578.4182 2783.264 -1079.1378 733.26177 586.03061 3162 0 -5.7559207 -15.759496 -37.160157 -22.608871 -2.7610423 237.99744 73.889038 -132.73469 -15.553413 -36.674224 -22.313221 -2.7249369 234.88521 72.922811 Loop time of 0.656641 on 1 procs for 13 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.73447235797 -132.734685508189 -132.734685508189 Force two-norm initial, final = 652.63554 17.679977 Force max component initial, final = 483.64882 14.832742 Final line search alpha, max atom move = 3.5883962e-08 5.3225755e-07 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35816 | 0.35816 | 0.35816 | 0.0 | 54.54 Bond | 0.021717 | 0.021717 | 0.021717 | 0.0 | 3.31 Kspace | 0.11149 | 0.11149 | 0.11149 | 0.0 | 16.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010662 | 0.00010662 | 0.00010662 | 0.0 | 0.02 Other | | 0.1641 | | | 24.99 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726300 ave 726300 max 726300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726300 Ave neighs/atom = 593.38235 Ave special neighs/atom = 9.5294118 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) = 0.29090428 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028048237 estimated relative force accuracy = 8.4466432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3162 0.021046691 -5.7559207 -15.986122 -37.386553 -22.93031 -2.7010781 237.95013 73.6481 -132.73469 -15.777076 -36.897659 -22.630456 -2.6657568 234.83852 72.685023 3211 0.00039883434 -5.7559242 7.5159301 -1005.6727 728.27798 -347.50379 776.61745 623.80366 -132.73477 7.4176462 -992.52184 718.75448 -342.95957 766.46183 615.64634 Loop time of 1.03562 on 1 procs for 49 steps with 1224 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.734685459943 -132.734766124124 -132.734766247014 Force two-norm initial, final = 13.747933 0.22930918 Force max component initial, final = 0.48534824 0.0091973384 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75666 | 0.75666 | 0.75666 | 0.0 | 73.06 Bond | 0.041605 | 0.041605 | 0.041605 | 0.0 | 4.02 Kspace | 0.23371 | 0.23371 | 0.23371 | 0.0 | 22.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022646 | 0.0022646 | 0.0022646 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001389 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726240 ave 726240 max 726240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726240 Ave neighs/atom = 593.33333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7649805987130680052 variable xhi_orig string $(xhi) variable xhi_orig string 7.7649805987130680052 variable ylo_orig string $(ylo) variable ylo_orig string -8.9810413008448239935 variable yhi_orig string $(yhi) variable yhi_orig string 8.9810413008448239935 variable zlo_orig string $(zlo) variable zlo_orig string -21.368010907004368448 variable zhi_orig string $(zhi) variable zhi_orig string 21.368010907004368448 variable xy_orig string $(xy) variable xy_orig string -0.013934252558721467799 variable xz_orig string $(xz) variable xz_orig string -0.36756160477652660701 variable yz_orig string $(yz) variable yz_orig string -0.56716764907675787377 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 8.9361360943406005219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 8.9361360943406005219 z final -21.261170852469344794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 8.9361360943406005219 z final -21.261170852469344794 21.261170852469344794 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 8.9361360943406005219 z final -21.261170852469344794 21.261170852469344794 xy final -0.013864581295927861163 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 8.9361360943406005219 z final -21.261170852469344794 21.261170852469344794 xy final -0.013864581295927861163 xz final -0.36572379675264399257 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7261556957195027806 7.7261556957195027806 y final -8.9361360943406005219 8.9361360943406005219 z final -21.261170852469344794 21.261170852469344794 xy final -0.013864581295927861163 xz final -0.36572379675264399257 yz final -0.56433181083137406997 remap Changing box ... triclinic box = (-7.7261557 -8.9810413 -21.368011) to (7.7261557 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.368011) to (7.7261557 8.9361361 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013864581 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013864581 -0.3657238 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013864581 -0.3657238 -0.56433181) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29116337 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027655511 estimated relative force accuracy = 8.3283751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.30604828 -5.7541141 39870.378 40010.61 41436.666 40.88736 -152.22826 -197.52455 -132.69302 39349.003 39487.402 40894.809 40.352687 -150.23762 -194.94158 Loop time of 6.31e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734712 ave 734712 max 734712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734712 Ave neighs/atom = 600.2549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 39910.404999880563992 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 8.9383813546658110738 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 8.9383813546658110738 z final -21.266512855196097576 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 8.9383813546658110738 z final -21.266512855196097576 21.266512855196097576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 8.9383813546658110738 z final -21.266512855196097576 21.266512855196097576 xy final -0.013868064859067540454 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 8.9383813546658110738 z final -21.266512855196097576 21.266512855196097576 xy final -0.013868064859067540454 xz final -0.36581568715383810941 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7280969408691806422 7.7280969408691806422 y final -8.9383813546658110738 8.9383813546658110738 z final -21.266512855196097576 21.266512855196097576 xy final -0.013868064859067540454 xz final -0.36581568715383810941 yz final -0.5644736027436432213 remap Changing box ... triclinic box = (-7.7280969 -8.9361361 -21.261171) to (7.7280969 8.9361361 21.261171) with tilt (-0.013864581 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.261171) to (7.7280969 8.9383814 21.261171) with tilt (-0.013864581 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013864581 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013868065 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013868065 -0.36581569 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013868065 -0.36581569 -0.5644736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911504 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027675044 estimated relative force accuracy = 8.3342572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.2907649 -5.7542917 37858.723 37940.71 39381.763 21.26374 -105.36963 -156.09842 -132.69712 37363.655 37444.569 38866.779 20.98568 -103.99174 -154.05717 Loop time of 7.81e-07 on 1 procs for 0 steps with 1224 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734364 ave 734364 max 734364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734364 Ave neighs/atom = 599.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 37891.667637470636691 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 8.940626614991023402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 8.940626614991023402 z final -21.271854857922850357 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 8.940626614991023402 z final -21.271854857922850357 21.271854857922850357 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 8.940626614991023402 z final -21.271854857922850357 21.271854857922850357 xy final -0.013871548422207221479 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 8.940626614991023402 z final -21.271854857922850357 21.271854857922850357 xy final -0.013871548422207221479 xz final -0.36590757755503228177 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7300381860188593919 7.7300381860188593919 y final -8.940626614991023402 8.940626614991023402 z final -21.271854857922850357 21.271854857922850357 xy final -0.013871548422207221479 xz final -0.36590757755503228177 yz final -0.56461539465591248366 remap Changing box ... triclinic box = (-7.7300382 -8.9383814 -21.266513) to (7.7300382 8.9383814 21.266513) with tilt (-0.013868065 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.266513) to (7.7300382 8.9406266 21.266513) with tilt (-0.013868065 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013868065 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013871548 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013871548 -0.36590758 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013871548 -0.36590758 -0.56461539) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113743 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027694587 estimated relative force accuracy = 8.3401425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.27548248 -5.7544601 35848.96 35872.988 37328.91 1.6366168 -58.487694 -114.75449 -132.701 35380.172 35403.886 36840.77 1.6152152 -57.722866 -113.25388 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733878 ave 733878 max 733878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733878 Ave neighs/atom = 599.57353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35874.942768248947687 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 8.9428718753162339539 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 8.9428718753162339539 z final -21.277196860649599586 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 8.9428718753162339539 z final -21.277196860649599586 21.277196860649599586 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 8.9428718753162339539 z final -21.277196860649599586 21.277196860649599586 xy final -0.013875031985346902505 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 8.9428718753162339539 z final -21.277196860649599586 21.277196860649599586 xy final -0.013875031985346902505 xz final -0.36599946795622639861 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7319794311685372534 7.7319794311685372534 y final -8.9428718753162339539 8.9428718753162339539 z final -21.277196860649599586 21.277196860649599586 xy final -0.013875031985346902505 xz final -0.36599946795622639861 yz final -0.56475718656818163499 remap Changing box ... triclinic box = (-7.7319794 -8.9406266 -21.271855) to (7.7319794 8.9406266 21.271855) with tilt (-0.013871548 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.271855) to (7.7319794 8.9428719 21.271855) with tilt (-0.013871548 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013871548 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013875032 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013875032 -0.36599947 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013875032 -0.36599947 -0.56475719) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112446 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027714141 estimated relative force accuracy = 8.3460312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.26019657 -5.754619 33841.306 33807.378 35278.168 -18.114732 -11.713188 -73.456915 -132.70467 33398.772 33365.288 34816.845 -17.87785 -11.560018 -72.496338 Loop time of 6.82e-07 on 1 procs for 0 steps with 1224 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 | | 6.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733476 ave 733476 max 733476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733476 Ave neighs/atom = 599.2451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33860.30167089641327 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 8.9451171356414445057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 8.9451171356414445057 z final -21.282538863376352367 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 8.9451171356414445057 z final -21.282538863376352367 21.282538863376352367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 8.9451171356414445057 z final -21.282538863376352367 21.282538863376352367 xy final -0.013878515548486581796 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 8.9451171356414445057 z final -21.282538863376352367 21.282538863376352367 xy final -0.013878515548486581796 xz final -0.36609135835742051546 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7339206763182160032 7.7339206763182160032 y final -8.9451171356414445057 8.9451171356414445057 z final -21.282538863376352367 21.282538863376352367 xy final -0.013878515548486581796 xz final -0.36609135835742051546 yz final -0.56489897848045078632 remap Changing box ... triclinic box = (-7.7339207 -8.9428719 -21.277197) to (7.7339207 8.9428719 21.277197) with tilt (-0.013875032 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.277197) to (7.7339207 8.9451171 21.277197) with tilt (-0.013875032 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013875032 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013878516 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013878516 -0.36609136 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013878516 -0.36609136 -0.56489898) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911115 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027733706 estimated relative force accuracy = 8.3519231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.24490892 -5.7547687 31835.551 31743.752 33229.392 -37.894726 34.997279 -32.171096 -132.70812 31419.246 31328.647 32794.86 -37.399186 34.539629 -31.750403 Loop time of 7.01e-07 on 1 procs for 0 steps with 1224 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733077 ave 733077 max 733077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733077 Ave neighs/atom = 598.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31847.584772504073044 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 8.9473623959666550576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 8.9473623959666550576 z final -21.287880866103101596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 8.9473623959666550576 z final -21.287880866103101596 21.287880866103101596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 8.9473623959666550576 z final -21.287880866103101596 21.287880866103101596 xy final -0.013881999111626261087 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 8.9473623959666550576 z final -21.287880866103101596 21.287880866103101596 xy final -0.013881999111626261087 xz final -0.3661832487586146323 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7358619214678938647 7.7358619214678938647 y final -8.9473623959666550576 8.9473623959666550576 z final -21.287880866103101596 21.287880866103101596 xy final -0.013881999111626261087 xz final -0.3661832487586146323 yz final -0.56504077039272004868 remap Changing box ... triclinic box = (-7.7358619 -8.9451171 -21.282539) to (7.7358619 8.9451171 21.282539) with tilt (-0.013878516 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.282539) to (7.7358619 8.9473624 21.282539) with tilt (-0.013878516 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013878516 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013881999 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013881999 -0.36618325 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013881999 -0.36618325 -0.56504077) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109853 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027753282 estimated relative force accuracy = 8.3578184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.22961949 -5.7549098 29831.58 29681.855 31182.697 -57.41935 81.634064 9.100992 -132.71137 29441.481 29293.714 30774.93 -56.668492 80.566557 8.9819808 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732690 ave 732690 max 732690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732690 Ave neighs/atom = 598.60294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29836.708012618528301 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 8.9496076562918673858 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 8.9496076562918673858 z final -21.293222868829854377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 8.9496076562918673858 z final -21.293222868829854377 21.293222868829854377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 8.9496076562918673858 z final -21.293222868829854377 21.293222868829854377 xy final -0.013885482674765943847 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 8.9496076562918673858 z final -21.293222868829854377 21.293222868829854377 xy final -0.013885482674765943847 xz final -0.36627513915980880466 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7378031666175726144 7.7378031666175726144 y final -8.9496076562918673858 8.9496076562918673858 z final -21.293222868829854377 21.293222868829854377 xy final -0.013885482674765943847 xz final -0.36627513915980880466 yz final -0.56518256230498920001 remap Changing box ... triclinic box = (-7.7378032 -8.9473624 -21.287881) to (7.7378032 8.9473624 21.287881) with tilt (-0.013881999 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.287881) to (7.7378032 8.9496077 21.287881) with tilt (-0.013881999 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013881999 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013885483 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013885483 -0.36627514 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013885483 -0.36627514 -0.56518256) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108557 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027772869 estimated relative force accuracy = 8.3637169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.21432877 -5.7550412 27829.839 27622.211 29138.225 -77.116268 128.27525 50.313347 -132.7144 27465.915 27261.003 28757.192 -76.107839 126.59783 49.655413 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732093 ave 732093 max 732093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732093 Ave neighs/atom = 598.1152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27828.036743252592714 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 8.9518529166170779376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 8.9518529166170779376 z final -21.298564871556603606 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 8.9518529166170779376 z final -21.298564871556603606 21.298564871556603606 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 8.9518529166170779376 z final -21.298564871556603606 21.298564871556603606 xy final -0.013888966237905623138 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 8.9518529166170779376 z final -21.298564871556603606 21.298564871556603606 xy final -0.013888966237905623138 xz final -0.3663670295610029215 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739744411767250476 7.739744411767250476 y final -8.9518529166170779376 8.9518529166170779376 z final -21.298564871556603606 21.298564871556603606 xy final -0.013888966237905623138 xz final -0.3663670295610029215 yz final -0.56532435421725846236 remap Changing box ... triclinic box = (-7.7397444 -8.9496077 -21.293223) to (7.7397444 8.9496077 21.293223) with tilt (-0.013885483 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.293223) to (7.7397444 8.9518529 21.293223) with tilt (-0.013885483 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013885483 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013888966 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013888966 -0.36636703 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013888966 -0.36636703 -0.56532435) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107261 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027792467 estimated relative force accuracy = 8.3696188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.19903663 -5.7551636 25830.055 25564.83 27095.636 -96.918449 174.96446 91.49764 -132.71723 25492.282 25230.525 26741.314 -95.651072 172.6765 90.30115 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731757 ave 731757 max 731757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731757 Ave neighs/atom = 597.84069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25821.37365879934805 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 8.9540981769422902659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 8.9540981769422902659 z final -21.303906874283356387 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 8.9540981769422902659 z final -21.303906874283356387 21.303906874283356387 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 8.9540981769422902659 z final -21.303906874283356387 21.303906874283356387 xy final -0.013892449801045304164 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 8.9540981769422902659 z final -21.303906874283356387 21.303906874283356387 xy final -0.013892449801045304164 xz final -0.36645891996219703834 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7416856569169283375 7.7416856569169283375 y final -8.9540981769422902659 8.9540981769422902659 z final -21.303906874283356387 21.303906874283356387 xy final -0.013892449801045304164 xz final -0.36645891996219703834 yz final -0.5654661461295276137 remap Changing box ... triclinic box = (-7.7416857 -8.9518529 -21.298565) to (7.7416857 8.9518529 21.298565) with tilt (-0.013888966 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.298565) to (7.7416857 8.9540982 21.298565) with tilt (-0.013888966 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.013888966 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.01389245 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.01389245 -0.36645892 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.01389245 -0.36645892 -0.56546615) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105965 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027812075 estimated relative force accuracy = 8.3755239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.18374207 -5.7552769 23832.12 23509.101 25055.19 -116.41274 221.52893 132.648 -132.71984 23520.474 23201.679 24727.55 -114.89044 218.63206 130.9134 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731256 ave 731256 max 731256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731256 Ave neighs/atom = 597.43137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23816.567665250760911 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 8.9563434372675008177 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 8.9563434372675008177 z final -21.309248877010105616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 8.9563434372675008177 z final -21.309248877010105616 21.309248877010105616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 8.9563434372675008177 z final -21.309248877010105616 21.309248877010105616 xy final -0.013895933364184983455 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 8.9563434372675008177 z final -21.309248877010105616 21.309248877010105616 xy final -0.013895933364184983455 xz final -0.36655081036339115519 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7436269020666070872 7.7436269020666070872 y final -8.9563434372675008177 8.9563434372675008177 z final -21.309248877010105616 21.309248877010105616 xy final -0.013895933364184983455 xz final -0.36655081036339115519 yz final -0.56560793804179676503 remap Changing box ... triclinic box = (-7.7436269 -8.9540982 -21.303907) to (7.7436269 8.9540982 21.303907) with tilt (-0.01389245 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.303907) to (7.7436269 8.9563434 21.303907) with tilt (-0.01389245 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.01389245 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.013895933 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.013895933 -0.36655081 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.013895933 -0.36655081 -0.56560794) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104669 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027831695 estimated relative force accuracy = 8.3814323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.16844616 -5.755381 21836.251 21455.32 23016.836 -135.86065 268.01909 173.7321 -132.72224 21550.704 21174.754 22715.851 -134.08404 264.51428 171.46025 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730887 ave 730887 max 730887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730887 Ave neighs/atom = 597.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21813.769858167055645 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 8.9585886975927131459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 8.9585886975927131459 z final -21.314590879736858398 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 8.9585886975927131459 z final -21.314590879736858398 21.314590879736858398 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 8.9585886975927131459 z final -21.314590879736858398 21.314590879736858398 xy final -0.013899416927324664481 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 8.9585886975927131459 z final -21.314590879736858398 21.314590879736858398 xy final -0.013899416927324664481 xz final -0.36664270076458532754 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.745568147216285837 7.745568147216285837 y final -8.9585886975927131459 8.9585886975927131459 z final -21.314590879736858398 21.314590879736858398 xy final -0.013899416927324664481 xz final -0.36664270076458532754 yz final -0.56574972995406602738 remap Changing box ... triclinic box = (-7.7455681 -8.9563434 -21.309249) to (7.7455681 8.9563434 21.309249) with tilt (-0.013895933 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.309249) to (7.7455681 8.9585887 21.309249) with tilt (-0.013895933 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013895933 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013899417 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013899417 -0.3666427 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013899417 -0.3666427 -0.56574973) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103374 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027851326 estimated relative force accuracy = 8.3873441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.1531496 -5.7554761 19842.509 19403.411 20980.45 -155.2323 314.47421 214.84474 -132.72443 19583.033 19149.678 20706.095 -153.20236 310.36191 212.03527 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730506 ave 730506 max 730506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730506 Ave neighs/atom = 596.81863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19812.935370098013664 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 8.9608339579179236978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 8.9608339579179236978 z final -21.319932882463607626 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 8.9608339579179236978 z final -21.319932882463607626 21.319932882463607626 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 8.9608339579179236978 z final -21.319932882463607626 21.319932882463607626 xy final -0.013902900490464345507 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 8.9608339579179236978 z final -21.319932882463607626 21.319932882463607626 xy final -0.013902900490464345507 xz final -0.36673459116577944439 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7475093923659636985 7.7475093923659636985 y final -8.9608339579179236978 8.9608339579179236978 z final -21.319932882463607626 21.319932882463607626 xy final -0.013902900490464345507 xz final -0.36673459116577944439 yz final -0.56589152186633517871 remap Changing box ... triclinic box = (-7.7475094 -8.9585887 -21.314591) to (7.7475094 8.9585887 21.314591) with tilt (-0.013899417 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.314591) to (7.7475094 8.960834 21.314591) with tilt (-0.013899417 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.013899417 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.0139029 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.0139029 -0.36673459 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.0139029 -0.36673459 -0.56589152) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102078 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027870968 estimated relative force accuracy = 8.3932591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.13785106 -5.755562 17850.432 17353.472 18946.158 -174.60665 360.91692 255.91116 -132.72641 17617.007 17126.545 18698.404 -172.32336 356.19731 252.56468 Loop time of 5.92e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730044 ave 730044 max 730044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730044 Ave neighs/atom = 596.44118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17813.985565212435176 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 8.9630792182431342496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 8.9630792182431342496 z final -21.325274885190360408 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 8.9630792182431342496 z final -21.325274885190360408 21.325274885190360408 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 8.9630792182431342496 z final -21.325274885190360408 21.325274885190360408 xy final -0.013906384053604024797 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 8.9630792182431342496 z final -21.325274885190360408 21.325274885190360408 xy final -0.013906384053604024797 xz final -0.36682648156697356123 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7494506375156415601 7.7494506375156415601 y final -8.9630792182431342496 8.9630792182431342496 z final -21.325274885190360408 21.325274885190360408 xy final -0.013906384053604024797 xz final -0.36682648156697356123 yz final -0.56603331377860433005 remap Changing box ... triclinic box = (-7.7494506 -8.960834 -21.319933) to (7.7494506 8.960834 21.319933) with tilt (-0.0139029 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.319933) to (7.7494506 8.9630792 21.319933) with tilt (-0.0139029 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.0139029 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.013906384 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.013906384 -0.36682648 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.013906384 -0.36682648 -0.56603331) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100783 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002789062 estimated relative force accuracy = 8.3991775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.12254873 -5.755639 15860.346 15305.434 16913.798 -193.98847 407.1955 296.89539 -132.72819 15652.945 15105.289 16692.621 -191.45173 401.87071 293.01297 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729627 ave 729627 max 729627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729627 Ave neighs/atom = 596.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15816.95166641859214 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 8.9653244785683448015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 8.9653244785683448015 z final -21.330616887917109636 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 8.9653244785683448015 z final -21.330616887917109636 21.330616887917109636 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 8.9653244785683448015 z final -21.330616887917109636 21.330616887917109636 xy final -0.013909867616743704088 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 8.9653244785683448015 z final -21.330616887917109636 21.330616887917109636 xy final -0.013909867616743704088 xz final -0.36691837196816767808 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7513918826653203098 7.7513918826653203098 y final -8.9653244785683448015 8.9653244785683448015 z final -21.330616887917109636 21.330616887917109636 xy final -0.013909867616743704088 xz final -0.36691837196816767808 yz final -0.56617510569087348138 remap Changing box ... triclinic box = (-7.7513919 -8.9630792 -21.325275) to (7.7513919 8.9630792 21.325275) with tilt (-0.013906384 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.325275) to (7.7513919 8.9653245 21.325275) with tilt (-0.013906384 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013906384 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013909868 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013909868 -0.36691837 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013909868 -0.36691837 -0.56617511) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099488 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027910284 estimated relative force accuracy = 8.4050992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.10724749 -5.7557068 13872.383 13259.381 14883.393 -213.35091 453.48244 337.83587 -132.72975 13690.977 13085.991 14688.767 -210.56098 447.55237 333.41808 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729255 ave 729255 max 729255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729255 Ave neighs/atom = 595.79657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13821.911875572757708 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 8.9675697388935571297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 8.9675697388935571297 z final -21.335958890643862418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 8.9675697388935571297 z final -21.335958890643862418 21.335958890643862418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 8.9675697388935571297 z final -21.335958890643862418 21.335958890643862418 xy final -0.013913351179883386849 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 8.9675697388935571297 z final -21.335958890643862418 21.335958890643862418 xy final -0.013913351179883386849 xz final -0.36701026236936185043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7533331278149990595 7.7533331278149990595 y final -8.9675697388935571297 8.9675697388935571297 z final -21.335958890643862418 21.335958890643862418 xy final -0.013913351179883386849 xz final -0.36701026236936185043 yz final -0.56631689760314274373 remap Changing box ... triclinic box = (-7.7533331 -8.9653245 -21.330617) to (7.7533331 8.9653245 21.330617) with tilt (-0.013909868 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.330617) to (7.7533331 8.9675697 21.330617) with tilt (-0.013909868 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013909868 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013913351 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013913351 -0.36701026 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013913351 -0.36701026 -0.5663169) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098193 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027929959 estimated relative force accuracy = 8.4110241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.091946876 -5.7557654 11885.904 11215.436 12855.209 -232.72629 499.8015 378.77113 -132.7311 11730.475 11068.775 12687.105 -229.68299 493.26573 373.81804 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728838 ave 728838 max 728838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728838 Ave neighs/atom = 595.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11828.78509194092112 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 8.9698149992187676816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 8.9698149992187676816 z final -21.341300893370615199 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 8.9698149992187676816 z final -21.341300893370615199 21.341300893370615199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 8.9698149992187676816 z final -21.341300893370615199 21.341300893370615199 xy final -0.01391683474302306614 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 8.9698149992187676816 z final -21.341300893370615199 21.341300893370615199 xy final -0.01391683474302306614 xz final -0.36710215277055596728 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7552743729646769211 7.7552743729646769211 y final -8.9698149992187676816 8.9698149992187676816 z final -21.341300893370615199 21.341300893370615199 xy final -0.01391683474302306614 xz final -0.36710215277055596728 yz final -0.56645868951541189507 remap Changing box ... triclinic box = (-7.7552744 -8.9675697 -21.335959) to (7.7552744 8.9675697 21.335959) with tilt (-0.013913351 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.335959) to (7.7552744 8.969815 21.335959) with tilt (-0.013913351 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013913351 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013916835 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013916835 -0.36710215 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013916835 -0.36710215 -0.56645869) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096899 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027949644 estimated relative force accuracy = 8.4169524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.076642332 -5.7558144 9901.5825 9173.999 10829.005 -251.71418 546.05591 419.72856 -132.73223 9772.1022 9054.0331 10687.397 -248.42258 538.91528 414.23988 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13087 ave 13087 max 13087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728511 ave 728511 max 728511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728511 Ave neighs/atom = 595.18873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9837.8439751598325529 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 8.9720602595439800098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 8.9720602595439800098 z final -21.346642896097364428 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 8.9720602595439800098 z final -21.346642896097364428 21.346642896097364428 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 8.9720602595439800098 z final -21.346642896097364428 21.346642896097364428 xy final -0.013920318306162747166 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 8.9720602595439800098 z final -21.346642896097364428 21.346642896097364428 xy final -0.013920318306162747166 xz final -0.36719404317175008412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7572156181143547826 7.7572156181143547826 y final -8.9720602595439800098 8.9720602595439800098 z final -21.346642896097364428 21.346642896097364428 xy final -0.013920318306162747166 xz final -0.36719404317175008412 yz final -0.56660048142768115742 remap Changing box ... triclinic box = (-7.7572156 -8.969815 -21.341301) to (7.7572156 8.969815 21.341301) with tilt (-0.013916835 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.341301) to (7.7572156 8.9720603 21.341301) with tilt (-0.013916835 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013916835 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013920318 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013920318 -0.36719404 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013920318 -0.36719404 -0.56660048) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095604 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027969341 estimated relative force accuracy = 8.4228839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.06133666 -5.7558547 7918.9246 7134.0961 8804.7903 -271.01 592.20524 460.55995 -132.73316 7815.3709 7040.8054 8689.6524 -267.46608 584.46113 454.53733 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13071 ave 13071 max 13071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727956 ave 727956 max 727956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727956 Ave neighs/atom = 594.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7848.6095838328146783 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 8.9743055198691905616 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 8.9743055198691905616 z final -21.351984898824113657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 8.9743055198691905616 z final -21.351984898824113657 21.351984898824113657 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 8.9743055198691905616 z final -21.351984898824113657 21.351984898824113657 xy final -0.013923801869302426457 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 8.9743055198691905616 z final -21.351984898824113657 21.351984898824113657 xy final -0.013923801869302426457 xz final -0.36728593357294420096 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7591568632640326442 7.7591568632640326442 y final -8.9743055198691905616 8.9743055198691905616 z final -21.351984898824113657 21.351984898824113657 xy final -0.013923801869302426457 xz final -0.36728593357294420096 yz final -0.56674227333995030875 remap Changing box ... triclinic box = (-7.7591569 -8.9720603 -21.346643) to (7.7591569 8.9720603 21.346643) with tilt (-0.013920318 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.346643) to (7.7591569 8.9743055 21.346643) with tilt (-0.013920318 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013920318 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013923802 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013923802 -0.36728593 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013923802 -0.36728593 -0.56674227) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909431 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027989048 estimated relative force accuracy = 8.4288188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.046028707 -5.7558856 5938.324 5096.5892 6782.5536 -289.96943 638.41269 501.49871 -132.73388 5860.6701 5029.9424 6693.8599 -286.17758 630.06434 494.94074 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727488 ave 727488 max 727488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727488 Ave neighs/atom = 594.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5861.4908281851767242 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 8.9765507801944028898 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 8.9765507801944028898 z final -21.357326901550866438 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 8.9765507801944028898 z final -21.357326901550866438 21.357326901550866438 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 8.9765507801944028898 z final -21.357326901550866438 21.357326901550866438 xy final -0.013927285432442107482 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 8.9765507801944028898 z final -21.357326901550866438 21.357326901550866438 xy final -0.013927285432442107482 xz final -0.36737782397413837332 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7610981084137122821 7.7610981084137122821 y final -8.9765507801944028898 8.9765507801944028898 z final -21.357326901550866438 21.357326901550866438 xy final -0.013927285432442107482 xz final -0.36737782397413837332 yz final -0.56688406525221957111 remap Changing box ... triclinic box = (-7.7610981 -8.9743055 -21.351985) to (7.7610981 8.9743055 21.351985) with tilt (-0.013923802 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.351985) to (7.7610981 8.9765508 21.351985) with tilt (-0.013923802 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013923802 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013927285 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013927285 -0.36737782 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013927285 -0.36737782 -0.56688407) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093015 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028008767 estimated relative force accuracy = 8.434757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.030728854 -5.7559075 3959.5479 3060.6908 4762.465 -309.07771 684.5451 542.35377 -132.73438 3907.77 3020.667 4700.1875 -305.03599 675.59349 535.26155 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727023 ave 727023 max 727023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727023 Ave neighs/atom = 593.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3876.2081512539980395 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 8.9787960405196134417 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 8.9787960405196134417 z final -21.36266890427761922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 8.9787960405196134417 z final -21.36266890427761922 21.36266890427761922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 8.9787960405196134417 z final -21.36266890427761922 21.36266890427761922 xy final -0.013930768995581788508 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 8.9787960405196134417 z final -21.36266890427761922 21.36266890427761922 xy final -0.013930768995581788508 xz final -0.36746971437533249016 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7630393535633901436 7.7630393535633901436 y final -8.9787960405196134417 8.9787960405196134417 z final -21.36266890427761922 21.36266890427761922 xy final -0.013930768995581788508 xz final -0.36746971437533249016 yz final -0.56702585716448872244 remap Changing box ... triclinic box = (-7.7630394 -8.9765508 -21.357327) to (7.7630394 8.9765508 21.357327) with tilt (-0.013927285 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.357327) to (7.7630394 8.978796 21.357327) with tilt (-0.013927285 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013927285 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013930769 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013930769 -0.36746971 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013930769 -0.36746971 -0.56702586) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091721 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028028496 estimated relative force accuracy = 8.4406984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.015475749 -5.7559204 1982.5306 1026.5639 2744.4679 -328.31728 730.62419 583.09559 -132.73468 1956.6056 1013.1398 2708.5792 -324.02396 721.07002 575.47061 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726639 ave 726639 max 726639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726639 Ave neighs/atom = 593.65931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1892.7748592158820884 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final -0.013934252558721467799 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final -0.013934252558721467799 xz final -0.36756160477652660701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final -0.013934252558721467799 xz final -0.36756160477652660701 yz final -0.56716764907675787377 remap Changing box ... triclinic box = (-7.7649806 -8.978796 -21.362669) to (7.7649806 8.978796 21.362669) with tilt (-0.013930769 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.362669) to (7.7649806 8.9810413 21.362669) with tilt (-0.013930769 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013930769 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090428 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028048237 estimated relative force accuracy = 8.4466432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.00039883434 -5.7559242 7.51593 -1005.6727 728.27798 -347.50379 776.61745 623.80366 -132.73477 7.4176462 -992.52184 718.75448 -342.95957 766.46183 615.64634 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726225 ave 726225 max 726225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726225 Ave neighs/atom = 593.32108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 88.78323650490477803 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 8.9832865611700363218 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 8.9832865611700363218 z final -21.37335290973112123 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 8.9832865611700363218 z final -21.37335290973112123 21.37335290973112123 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 8.9832865611700363218 z final -21.37335290973112123 21.37335290973112123 xy final -0.013937736121861148825 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 8.9832865611700363218 z final -21.37335290973112123 21.37335290973112123 xy final -0.013937736121861148825 xz final -0.36765349517772077936 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7669218438627467549 7.7669218438627467549 y final -8.9832865611700363218 8.9832865611700363218 z final -21.37335290973112123 21.37335290973112123 xy final -0.013937736121861148825 xz final -0.36765349517772077936 yz final -0.56730944098902713613 remap Changing box ... triclinic box = (-7.7669218 -8.9810413 -21.368011) to (7.7669218 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.368011) to (7.7669218 8.9832866 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013937736 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013937736 -0.3676535 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013937736 -0.3676535 -0.56730944) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089134 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028067988 estimated relative force accuracy = 8.4525913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.01548477 -5.7559187 -1965.6211 -3035.7165 -1285.869 -366.49891 822.62737 664.61713 -132.73464 -1939.9172 -2996.0192 -1269.054 -361.7063 811.87009 655.92611 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725664 ave 725664 max 725664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725664 Ave neighs/atom = 592.86275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 8.9855318214952450973 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 8.9855318214952450973 z final -21.378694912457870458 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 8.9855318214952450973 z final -21.378694912457870458 21.378694912457870458 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 8.9855318214952450973 z final -21.378694912457870458 21.378694912457870458 xy final -0.013941219685000828116 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 8.9855318214952450973 z final -21.378694912457870458 21.378694912457870458 xy final -0.013941219685000828116 xz final -0.3677453855789148407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7688630890124237283 7.7688630890124237283 y final -8.9855318214952450973 8.9855318214952450973 z final -21.378694912457870458 21.378694912457870458 xy final -0.013941219685000828116 xz final -0.3677453855789148407 yz final -0.56745123290129617644 remap Changing box ... triclinic box = (-7.7688631 -8.9832866 -21.373353) to (7.7688631 8.9832866 21.373353) with tilt (-0.013937736 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.373353) to (7.7688631 8.9855318 21.373353) with tilt (-0.013937736 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.013937736 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.01394122 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.01394122 -0.36774539 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.01394122 -0.36774539 -0.56745123) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908784 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028087751 estimated relative force accuracy = 8.4585427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.030741155 -5.7559042 -3936.9228 -5063.9823 -3297.9993 -385.60657 868.43044 705.18448 -132.73431 -3885.4407 -4997.762 -3254.8722 -380.56409 857.0742 695.96297 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725133 ave 725133 max 725133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725133 Ave neighs/atom = 592.42892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 8.9877770818204574255 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 8.9877770818204574255 z final -21.38403691518462324 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 8.9877770818204574255 z final -21.38403691518462324 21.38403691518462324 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 8.9877770818204574255 z final -21.38403691518462324 21.38403691518462324 xy final -0.013944703248140509141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 8.9877770818204574255 z final -21.38403691518462324 21.38403691518462324 xy final -0.013944703248140509141 xz final -0.36783727598010901305 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7708043341621033662 7.7708043341621033662 y final -8.9877770818204574255 8.9877770818204574255 z final -21.38403691518462324 21.38403691518462324 xy final -0.013944703248140509141 xz final -0.36783727598010901305 yz final -0.56759302481356543879 remap Changing box ... triclinic box = (-7.7708043 -8.9855318 -21.378695) to (7.7708043 8.9855318 21.378695) with tilt (-0.01394122 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.378695) to (7.7708043 8.9877771 21.378695) with tilt (-0.01394122 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.01394122 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.013944703 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.013944703 -0.36783728 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.013944703 -0.36783728 -0.56759302) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086547 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028107524 estimated relative force accuracy = 8.4644973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.045998269 -5.7558809 -5906.3627 -7090.3886 -5308.1694 -404.8035 914.20242 745.76802 -132.73377 -5829.1268 -6997.6695 -5238.7559 -399.51 902.24764 736.01581 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724692 ave 724692 max 724692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724692 Ave neighs/atom = 592.06863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 8.9900223421456679773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 8.9900223421456679773 z final -21.389378917911368916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 8.9900223421456679773 z final -21.389378917911368916 21.389378917911368916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 8.9900223421456679773 z final -21.389378917911368916 21.389378917911368916 xy final -0.013948186811280188432 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 8.9900223421456679773 z final -21.389378917911368916 21.389378917911368916 xy final -0.013948186811280188432 xz final -0.36792916638130307438 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7727455793117803395 7.7727455793117803395 y final -8.9900223421456679773 8.9900223421456679773 z final -21.389378917911368916 21.389378917911368916 xy final -0.013948186811280188432 xz final -0.36792916638130307438 yz final -0.56773481672583459012 remap Changing box ... triclinic box = (-7.7727456 -8.9877771 -21.384037) to (7.7727456 8.9877771 21.384037) with tilt (-0.013944703 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.384037) to (7.7727456 8.9900223 21.384037) with tilt (-0.013944703 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013944703 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013948187 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013948187 -0.36792917 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013948187 -0.36792917 -0.56773482) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085254 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028127308 estimated relative force accuracy = 8.4704553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.061257226 -5.7558481 -7873.8801 -9114.8275 -7316.3629 -423.92131 959.95988 786.33492 -132.73301 -7770.9155 -8995.6353 -7220.6888 -418.3778 947.40674 776.05222 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724239 ave 724239 max 724239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724239 Ave neighs/atom = 591.69853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 8.9922676024708803055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 8.9922676024708803055 z final -21.394720920638121697 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 8.9922676024708803055 z final -21.394720920638121697 21.394720920638121697 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 8.9922676024708803055 z final -21.394720920638121697 21.394720920638121697 xy final -0.013951670374419869458 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 8.9922676024708803055 z final -21.394720920638121697 21.394720920638121697 xy final -0.013951670374419869458 xz final -0.36802105678249724674 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7746868244614590893 7.7746868244614590893 y final -8.9922676024708803055 8.9922676024708803055 z final -21.394720920638121697 21.394720920638121697 xy final -0.013951670374419869458 xz final -0.36802105678249724674 yz final -0.56787660863810385248 remap Changing box ... triclinic box = (-7.7746868 -8.9900223 -21.389379) to (7.7746868 8.9900223 21.389379) with tilt (-0.013948187 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.389379) to (7.7746868 8.9922676 21.389379) with tilt (-0.013948187 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.013948187 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.01395167 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.01395167 -0.36802106 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.01395167 -0.36802106 -0.56787661) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083961 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028147103 estimated relative force accuracy = 8.4764166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.076515788 -5.7558062 -9839.4593 -11137.242 -9322.4286 -443.02751 1005.6532 826.87168 -132.73204 -9710.7914 -10991.604 -9200.5217 -437.23416 992.50258 816.0589 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723669 ave 723669 max 723669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723669 Ave neighs/atom = 591.23284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 8.9945128627960908574 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 8.9945128627960908574 z final -21.400062923364874479 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 8.9945128627960908574 z final -21.400062923364874479 21.400062923364874479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 8.9945128627960908574 z final -21.400062923364874479 21.400062923364874479 xy final -0.013955153937559550484 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 8.9945128627960908574 z final -21.400062923364874479 21.400062923364874479 xy final -0.013955153937559550484 xz final -0.3681129471836914191 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.776628069611137839 7.776628069611137839 y final -8.9945128627960908574 8.9945128627960908574 z final -21.400062923364874479 21.400062923364874479 xy final -0.013955153937559550484 xz final -0.3681129471836914191 yz final -0.56801840055037300381 remap Changing box ... triclinic box = (-7.7766281 -8.9922676 -21.394721) to (7.7766281 8.9922676 21.394721) with tilt (-0.01395167 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.394721) to (7.7766281 8.9945129 21.394721) with tilt (-0.01395167 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.01395167 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.013955154 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.013955154 -0.36811295 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.013955154 -0.36811295 -0.5680184) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082668 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002816691 estimated relative force accuracy = 8.4823812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.091802262 -5.7557549 -11803.185 -13157.357 -11326.375 -462.06965 1051.3599 867.44564 -132.73086 -11648.838 -12985.302 -11178.263 -456.02729 1037.6116 856.10228 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723078 ave 723078 max 723078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723078 Ave neighs/atom = 590.75 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 8.9967581231213014092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 8.9967581231213014092 z final -21.405404926091623707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 8.9967581231213014092 z final -21.405404926091623707 21.405404926091623707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 8.9967581231213014092 z final -21.405404926091623707 21.405404926091623707 xy final -0.013958637500699229775 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 8.9967581231213014092 z final -21.405404926091623707 21.405404926091623707 xy final -0.013958637500699229775 xz final -0.36820483758488548043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7785693147608148124 7.7785693147608148124 y final -8.9967581231213014092 8.9967581231213014092 z final -21.405404926091623707 21.405404926091623707 xy final -0.013958637500699229775 xz final -0.36820483758488548043 yz final -0.56816019246264215514 remap Changing box ... triclinic box = (-7.7785693 -8.9945129 -21.400063) to (7.7785693 8.9945129 21.400063) with tilt (-0.013955154 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.400063) to (7.7785693 8.9967581 21.400063) with tilt (-0.013955154 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013955154 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013958638 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013958638 -0.36820484 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013958638 -0.36820484 -0.56816019) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081375 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186727 estimated relative force accuracy = 8.4883491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.10712419 -5.7556946 -13764.974 -15175.876 -13328.434 -481.09924 1097.0133 907.94117 -132.72947 -13584.974 -14977.425 -13154.142 -474.80804 1082.668 896.06826 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722637 ave 722637 max 722637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722637 Ave neighs/atom = 590.38971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 8.9990033834465137375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 8.9990033834465137375 z final -21.410746928818376489 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 8.9990033834465137375 z final -21.410746928818376489 21.410746928818376489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 8.9990033834465137375 z final -21.410746928818376489 21.410746928818376489 xy final -0.013962121063838910801 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 8.9990033834465137375 z final -21.410746928818376489 21.410746928818376489 xy final -0.013962121063838910801 xz final -0.36829672798607965278 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7805105599104944503 7.7805105599104944503 y final -8.9990033834465137375 8.9990033834465137375 z final -21.410746928818376489 21.410746928818376489 xy final -0.013962121063838910801 xz final -0.36829672798607965278 yz final -0.5683019843749114175 remap Changing box ... triclinic box = (-7.7805106 -8.9967581 -21.405405) to (7.7805106 8.9967581 21.405405) with tilt (-0.013958638 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.405405) to (7.7805106 8.9990034 21.405405) with tilt (-0.013958638 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013958638 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013962121 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013962121 -0.36829673 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013962121 -0.36829673 -0.56830198) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080083 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028206555 estimated relative force accuracy = 8.4943203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.12244768 -5.7556254 -15724.913 -17192.448 -15328.549 -500.15508 1142.6415 948.38031 -132.72788 -15519.283 -16967.627 -15128.101 -493.61469 1127.6995 935.97859 Loop time of 3.51e-07 on 1 procs for 0 steps with 1224 atoms 569.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13024 ave 13024 max 13024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722088 ave 722088 max 722088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722088 Ave neighs/atom = 589.94118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 9.0012486437717260657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 9.0012486437717260657 z final -21.41608893154512927 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 9.0012486437717260657 z final -21.41608893154512927 21.41608893154512927 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 9.0012486437717260657 z final -21.41608893154512927 21.41608893154512927 xy final -0.013965604626978591826 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 9.0012486437717260657 z final -21.41608893154512927 21.41608893154512927 xy final -0.013965604626978591826 xz final -0.36838861838727382514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7824518050601732 7.7824518050601732 y final -9.0012486437717260657 9.0012486437717260657 z final -21.41608893154512927 21.41608893154512927 xy final -0.013965604626978591826 xz final -0.36838861838727382514 yz final -0.56844377628718067985 remap Changing box ... triclinic box = (-7.7824518 -8.9990034 -21.410747) to (7.7824518 8.9990034 21.410747) with tilt (-0.013962121 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.410747) to (7.7824518 9.0012486 21.410747) with tilt (-0.013962121 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013962121 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013965605 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013965605 -0.36838862 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013965605 -0.36838862 -0.56844378) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907879 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028226394 estimated relative force accuracy = 8.5002948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.13777187 -5.7555468 -17682.864 -19207.122 -17326.664 -519.22909 1188.2174 988.74301 -132.72606 -17451.63 -18955.956 -17100.088 -512.43927 1172.6794 975.81348 Loop time of 5.52e-07 on 1 procs for 0 steps with 1224 atoms 181.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721344 ave 721344 max 721344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721344 Ave neighs/atom = 589.33333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 9.0034939040969348412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 9.0034939040969348412 z final -21.421430934271878499 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 9.0034939040969348412 z final -21.421430934271878499 21.421430934271878499 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 9.0034939040969348412 z final -21.421430934271878499 21.421430934271878499 xy final -0.013969088190118271117 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 9.0034939040969348412 z final -21.421430934271878499 21.421430934271878499 xy final -0.013969088190118271117 xz final -0.36848050878846788647 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7843930502098501734 7.7843930502098501734 y final -9.0034939040969348412 9.0034939040969348412 z final -21.421430934271878499 21.421430934271878499 xy final -0.013969088190118271117 xz final -0.36848050878846788647 yz final -0.56858556819944972016 remap Changing box ... triclinic box = (-7.7843931 -9.0012486 -21.416089) to (7.7843931 9.0012486 21.416089) with tilt (-0.013965605 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.416089) to (7.7843931 9.0034939 21.416089) with tilt (-0.013965605 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013965605 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013969088 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013969088 -0.36848051 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013969088 -0.36848051 -0.56858557) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077498 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028246245 estimated relative force accuracy = 8.5062726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.15309774 -5.755459 -19639.073 -21219.81 -19322.775 -538.29852 1233.7476 1029.0292 -132.72404 -19382.258 -20942.324 -19070.097 -531.25934 1217.6142 1015.5729 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13003 ave 13003 max 13003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720708 ave 720708 max 720708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720708 Ave neighs/atom = 588.81373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 9.0057391644221471694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 9.0057391644221471694 z final -21.42677293699863128 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 9.0057391644221471694 z final -21.42677293699863128 21.42677293699863128 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 9.0057391644221471694 z final -21.42677293699863128 21.42677293699863128 xy final -0.013972571753257952143 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 9.0057391644221471694 z final -21.42677293699863128 21.42677293699863128 xy final -0.013972571753257952143 xz final -0.36857239918966205883 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7863342953595289231 7.7863342953595289231 y final -9.0057391644221471694 9.0057391644221471694 z final -21.42677293699863128 21.42677293699863128 xy final -0.013972571753257952143 xz final -0.36857239918966205883 yz final -0.56872736011171898252 remap Changing box ... triclinic box = (-7.7863343 -9.0034939 -21.421431) to (7.7863343 9.0034939 21.421431) with tilt (-0.013969088 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.421431) to (7.7863343 9.0057392 21.421431) with tilt (-0.013969088 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013969088 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013972572 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013972572 -0.3685724 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013972572 -0.3685724 -0.56872736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076206 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028266106 estimated relative force accuracy = 8.5122538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.16842548 -5.7553617 -21593.218 -23230.342 -21316.812 -557.25708 1279.2601 1069.3023 -132.7218 -21310.85 -22926.565 -21038.058 -549.96998 1262.5316 1055.3193 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12997 ave 12997 max 12997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720117 ave 720117 max 720117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720117 Ave neighs/atom = 588.33088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 9.0079844247473577212 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 9.0079844247473577212 z final -21.432114939725380509 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 9.0079844247473577212 z final -21.432114939725380509 21.432114939725380509 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 9.0079844247473577212 z final -21.432114939725380509 21.432114939725380509 xy final -0.013976055316397631434 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 9.0079844247473577212 z final -21.432114939725380509 21.432114939725380509 xy final -0.013976055316397631434 xz final -0.36866428959085612016 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7882755405092067846 7.7882755405092067846 y final -9.0079844247473577212 9.0079844247473577212 z final -21.432114939725380509 21.432114939725380509 xy final -0.013976055316397631434 xz final -0.36866428959085612016 yz final -0.56886915202398813385 remap Changing box ... triclinic box = (-7.7882755 -9.0057392 -21.426773) to (7.7882755 9.0057392 21.426773) with tilt (-0.013972572 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.426773) to (7.7882755 9.0079844 21.426773) with tilt (-0.013972572 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013972572 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013976055 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013976055 -0.36866429 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013976055 -0.36866429 -0.56886915) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074914 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285978 estimated relative force accuracy = 8.5182382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.18375357 -5.7552554 -23545.59 -25238.902 -23308.927 -576.21026 1324.6145 1109.6932 -132.71934 -23237.69 -24908.859 -23004.123 -568.67531 1307.2929 1095.182 Loop time of 6.71e-07 on 1 procs for 0 steps with 1224 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719451 ave 719451 max 719451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719451 Ave neighs/atom = 587.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 9.0102296850725700494 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 9.0102296850725700494 z final -21.437456942452133291 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 9.0102296850725700494 z final -21.437456942452133291 21.437456942452133291 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 9.0102296850725700494 z final -21.437456942452133291 21.437456942452133291 xy final -0.01397953887953731246 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 9.0102296850725700494 z final -21.437456942452133291 21.437456942452133291 xy final -0.01397953887953731246 xz final -0.36875617999205029252 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7902167856588855344 7.7902167856588855344 y final -9.0102296850725700494 9.0102296850725700494 z final -21.437456942452133291 21.437456942452133291 xy final -0.01397953887953731246 xz final -0.36875617999205029252 yz final -0.56901094393625728518 remap Changing box ... triclinic box = (-7.7902168 -9.0079844 -21.432115) to (7.7902168 9.0079844 21.432115) with tilt (-0.013976055 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.432115) to (7.7902168 9.0102297 21.432115) with tilt (-0.013976055 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013976055 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013979539 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013979539 -0.36875618 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013979539 -0.36875618 -0.56901094) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073623 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028305861 estimated relative force accuracy = 8.5242259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.19908393 -5.7551402 -25496.095 -27245.672 -25299.12 -595.10649 1369.948 1149.9202 -132.71669 -25162.69 -26889.387 -24968.291 -587.32444 1352.0336 1134.883 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718782 ave 718782 max 718782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718782 Ave neighs/atom = 587.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 9.0124749453977806013 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 9.0124749453977806013 z final -21.442798945178886072 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 9.0124749453977806013 z final -21.442798945178886072 21.442798945178886072 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 9.0124749453977806013 z final -21.442798945178886072 21.442798945178886072 xy final -0.013983022442676993485 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 9.0124749453977806013 z final -21.442798945178886072 21.442798945178886072 xy final -0.013983022442676993485 xz final -0.36884807039324446487 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7921580308085642841 7.7921580308085642841 y final -9.0124749453977806013 9.0124749453977806013 z final -21.442798945178886072 21.442798945178886072 xy final -0.013983022442676993485 xz final -0.36884807039324446487 yz final -0.56915273584852654754 remap Changing box ... triclinic box = (-7.792158 -9.0102297 -21.437457) to (7.792158 9.0102297 21.437457) with tilt (-0.013979539 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.437457) to (7.792158 9.0124749 21.437457) with tilt (-0.013979539 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013979539 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013983022 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013983022 -0.36884807 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013983022 -0.36884807 -0.56915274) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072331 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028325755 estimated relative force accuracy = 8.530217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.21441579 -5.7550155 -27444.521 -29250.441 -27287.204 -614.07359 1415.212 1190.1196 -132.71381 -27085.636 -28867.941 -26930.376 -606.04352 1396.7056 1174.5568 Loop time of 5.01e-07 on 1 procs for 0 steps with 1224 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718305 ave 718305 max 718305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718305 Ave neighs/atom = 586.85049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 9.0147202057229911532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 9.0147202057229911532 z final -21.448140947905631748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 9.0147202057229911532 z final -21.448140947905631748 21.448140947905631748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 9.0147202057229911532 z final -21.448140947905631748 21.448140947905631748 xy final -0.013986506005816672776 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 9.0147202057229911532 z final -21.448140947905631748 21.448140947905631748 xy final -0.013986506005816672776 xz final -0.3689399607944385262 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7940992759582412575 7.7940992759582412575 y final -9.0147202057229911532 9.0147202057229911532 z final -21.448140947905631748 21.448140947905631748 xy final -0.013986506005816672776 xz final -0.3689399607944385262 yz final -0.56929452776079569887 remap Changing box ... triclinic box = (-7.7940993 -9.0124749 -21.442799) to (7.7940993 9.0124749 21.442799) with tilt (-0.013983022 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.442799) to (7.7940993 9.0147202 21.442799) with tilt (-0.013983022 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013983022 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013986506 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013986506 -0.36893996 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013986506 -0.36893996 -0.56929453) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907104 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002834566 estimated relative force accuracy = 8.5362113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.2297481 -5.7548818 -29391.271 -31253.49 -29273.38 -633.02934 1460.4607 1230.2364 -132.71073 -29006.93 -30844.797 -28890.58 -624.75138 1441.3626 1214.1489 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717762 ave 717762 max 717762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717762 Ave neighs/atom = 586.40686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 9.0169654660482034814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 9.0169654660482034814 z final -21.453482950632384529 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 9.0169654660482034814 z final -21.453482950632384529 21.453482950632384529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 9.0169654660482034814 z final -21.453482950632384529 21.453482950632384529 xy final -0.013989989568956353802 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 9.0169654660482034814 z final -21.453482950632384529 21.453482950632384529 xy final -0.013989989568956353802 xz final -0.36903185119563269856 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7960405211079200072 7.7960405211079200072 y final -9.0169654660482034814 9.0169654660482034814 z final -21.453482950632384529 21.453482950632384529 xy final -0.013989989568956353802 xz final -0.36903185119563269856 yz final -0.56943631967306496122 remap Changing box ... triclinic box = (-7.7960405 -9.0147202 -21.448141) to (7.7960405 9.0147202 21.448141) with tilt (-0.013986506 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.448141) to (7.7960405 9.0169655 21.448141) with tilt (-0.013986506 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.013986506 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.01398999 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.01398999 -0.36903185 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.01398999 -0.36903185 -0.56943632) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069749 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028365576 estimated relative force accuracy = 8.542209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.24508242 -5.7547386 -31335.879 -33254.575 -31257.488 -651.91112 1505.6711 1270.2685 -132.70743 -30926.108 -32819.714 -30848.742 -643.38625 1485.9818 1253.6576 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717180 ave 717180 max 717180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717180 Ave neighs/atom = 585.93137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 9.0192107263734158096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 9.0192107263734158096 z final -21.458824953359137311 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 9.0192107263734158096 z final -21.458824953359137311 21.458824953359137311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 9.0192107263734158096 z final -21.458824953359137311 21.458824953359137311 xy final -0.013993473132096034828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 9.0192107263734158096 z final -21.458824953359137311 21.458824953359137311 xy final -0.013993473132096034828 xz final -0.36912374159682687091 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7979817662575996451 7.7979817662575996451 y final -9.0192107263734158096 9.0192107263734158096 z final -21.458824953359137311 21.458824953359137311 xy final -0.013993473132096034828 xz final -0.36912374159682687091 yz final -0.56957811158533411255 remap Changing box ... triclinic box = (-7.7979818 -9.0169655 -21.453483) to (7.7979818 9.0169655 21.453483) with tilt (-0.01398999 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.453483) to (7.7979818 9.0192107 21.453483) with tilt (-0.01398999 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.01398999 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.013993473 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.013993473 -0.36912374 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.013993473 -0.36912374 -0.56957811) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068458 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028385503 estimated relative force accuracy = 8.5482099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.26041848 -5.7545866 -33278.857 -35253.736 -33239.658 -670.83114 1550.8069 1310.3559 -132.70392 -32843.679 -34792.732 -32804.991 -662.05886 1530.5274 1293.2207 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716640 ave 716640 max 716640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716640 Ave neighs/atom = 585.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 9.0214559866986245851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 9.0214559866986245851 z final -21.46416695608588654 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 9.0214559866986245851 z final -21.46416695608588654 21.46416695608588654 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 9.0214559866986245851 z final -21.46416695608588654 21.46416695608588654 xy final -0.013996956695235714119 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 9.0214559866986245851 z final -21.46416695608588654 21.46416695608588654 xy final -0.013996956695235714119 xz final -0.36921563199802093225 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7999230114072766185 7.7999230114072766185 y final -9.0214559866986245851 9.0214559866986245851 z final -21.46416695608588654 21.46416695608588654 xy final -0.013996956695235714119 xz final -0.36921563199802093225 yz final -0.56971990349760326389 remap Changing box ... triclinic box = (-7.799923 -9.0192107 -21.458825) to (7.799923 9.0192107 21.458825) with tilt (-0.013993473 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.458825) to (7.799923 9.021456 21.458825) with tilt (-0.013993473 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013993473 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013996957 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013996957 -0.36921563 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013996957 -0.36921563 -0.5697199) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067167 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028405441 estimated relative force accuracy = 8.5542142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.2757557 -5.7544254 -35219.843 -37250.833 -35219.865 -689.67009 1595.9044 1350.3942 -132.7002 -34759.282 -36763.714 -34759.304 -680.65146 1575.0352 1332.7355 Loop time of 7.02e-07 on 1 procs for 0 steps with 1224 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716043 ave 716043 max 716043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716043 Ave neighs/atom = 585.00245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 9.0237012470238369133 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 9.0237012470238369133 z final -21.469508958812639321 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 9.0237012470238369133 z final -21.469508958812639321 21.469508958812639321 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 9.0237012470238369133 z final -21.469508958812639321 21.469508958812639321 xy final -0.014000440258375395144 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 9.0237012470238369133 z final -21.469508958812639321 21.469508958812639321 xy final -0.014000440258375395144 xz final -0.3693075223992151046 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8018642565569553682 7.8018642565569553682 y final -9.0237012470238369133 9.0237012470238369133 z final -21.469508958812639321 21.469508958812639321 xy final -0.014000440258375395144 xz final -0.3693075223992151046 yz final -0.56986169540987252624 remap Changing box ... triclinic box = (-7.8018643 -9.021456 -21.464167) to (7.8018643 9.021456 21.464167) with tilt (-0.013996957 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.464167) to (7.8018643 9.0237012 21.464167) with tilt (-0.013996957 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.013996957 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.01400044 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.01400044 -0.36930752 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.01400044 -0.36930752 -0.5698617) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065876 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002842539 estimated relative force accuracy = 8.5602218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.291094 -5.7542553 -37158.947 -39246.089 -37198.132 -708.43217 1640.9909 1390.3814 -132.69628 -36673.029 -38732.878 -36711.702 -699.16819 1619.5321 1372.1997 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715557 ave 715557 max 715557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715557 Ave neighs/atom = 584.60539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 9.0259465073490474651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 9.0259465073490474651 z final -21.47485096153938855 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 9.0259465073490474651 z final -21.47485096153938855 21.47485096153938855 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 9.0259465073490474651 z final -21.47485096153938855 21.47485096153938855 xy final -0.014003923821515074435 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 9.0259465073490474651 z final -21.47485096153938855 21.47485096153938855 xy final -0.014003923821515074435 xz final -0.36939941280040922145 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8038055017066323416 7.8038055017066323416 y final -9.0259465073490474651 9.0259465073490474651 z final -21.47485096153938855 21.47485096153938855 xy final -0.014003923821515074435 xz final -0.36939941280040922145 yz final -0.57000348732214156655 remap Changing box ... triclinic box = (-7.8038055 -9.0237012 -21.469509) to (7.8038055 9.0237012 21.469509) with tilt (-0.01400044 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.469509) to (7.8038055 9.0259465 21.469509) with tilt (-0.01400044 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.01400044 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.014003924 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.014003924 -0.36939941 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.014003924 -0.36939941 -0.57000349) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064586 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002844535 estimated relative force accuracy = 8.5662326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.30643403 -5.754076 -39096.354 -41239.522 -39174.428 -727.22434 1686.036 1430.2798 -132.69215 -38585.101 -40700.244 -38662.154 -717.71463 1663.9881 1411.5764 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715026 ave 715026 max 715026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715026 Ave neighs/atom = 584.17157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 88.78323650490477803 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final -0.013934252558721467799 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final -0.013934252558721467799 xz final -0.36756160477652660701 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7649805987130680052 7.7649805987130680052 y final -8.9810413008448239935 8.9810413008448239935 z final -21.368010907004368448 21.368010907004368448 xy final -0.013934252558721467799 xz final -0.36756160477652660701 yz final -0.56716764907675787377 remap Changing box ... triclinic box = (-7.7649806 -9.0259465 -21.474851) to (7.7649806 9.0259465 21.474851) with tilt (-0.014003924 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.474851) to (7.7649806 8.9810413 21.474851) with tilt (-0.014003924 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.014003924 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) # 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) = 0.29090428 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028048237 estimated relative force accuracy = 8.4466432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0 -5.7559242 7.51593 -1005.6727 728.27798 -347.50379 776.61745 623.80366 -132.73477 7.4176462 -992.52184 718.75448 -342.95957 766.46183 615.64634 3221 0 -5.7559262 -13.141467 -3.3139109 -51.835683 0.048728402 96.188338 7.5004101 -132.73481 -12.96962 -3.2705758 -51.157842 0.048091194 94.930509 7.4023292 Loop time of 0.382006 on 1 procs for 10 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.734766247014 -132.734812782847 -132.734812777589 Force two-norm initial, final = 228.95389 11.020252 Force max component initial, final = 172.58712 8.9252481 Final line search alpha, max atom move = 1.2563345e-05 0.00011213097 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20813 | 0.20813 | 0.20813 | 0.0 | 54.48 Bond | 0.012663 | 0.012663 | 0.012663 | 0.0 | 3.31 Kspace | 0.065693 | 0.065693 | 0.065693 | 0.0 | 17.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061557 | 0.00061557 | 0.00061557 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2538e-05 | 6.2538e-05 | 6.2538e-05 | 0.0 | 0.02 Other | | 0.09484 | | | 24.83 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726225 ave 726225 max 726225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726225 Ave neighs/atom = 593.32108 Ave special neighs/atom = 9.5294118 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) = 0.29089385 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072943 estimated relative force accuracy = 8.4540833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3221 0.013323135 -5.7559262 -13.305733 -3.4751144 -52.02564 0.093830655 96.153708 7.3479229 -132.73481 -13.131737 -3.4296713 -51.345314 0.092603657 94.896332 7.2518361 3269 0.00038637617 -5.7559277 -8.6405265 -197.45127 671.9743 -73.663535 777.12842 634.69415 -132.73485 -8.5275366 -194.86926 663.18707 -72.700257 766.96612 626.39442 Loop time of 1.01343 on 1 procs for 48 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.734812743217 -132.734846207237 -132.734846468759 Force two-norm initial, final = 7.1878619 0.22398312 Force max component initial, final = 0.3072388 0.0089100463 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 48 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74112 | 0.74112 | 0.74112 | 0.0 | 73.13 Bond | 0.040784 | 0.040784 | 0.040784 | 0.0 | 4.02 Kspace | 0.22797 | 0.22797 | 0.22797 | 0.0 | 22.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001351 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726264 ave 726264 max 726264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726264 Ave neighs/atom = 593.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (15.5303887158906, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-0.0164719737873034, 17.9587120467896, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-0.356896046666163, -0.558629180905632, 42.7423593001994) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -5.75592767350055 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 15.5303887158906 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 17.9587120467896 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 42.7423593001994 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -0.0164719737873034 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -0.356896046666163 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -0.558629180905632 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -5.75592767350055 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) = 0.29089385 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072943 estimated relative force accuracy = 8.4540833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:01:19