# 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_912341279351_000-and-SM_232384752957_000-1709929897/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_912341279351_000-and-SM_232384752957_000-1709929897/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 = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1440 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 34 = max dihedrals/atom reading bonds ... 2160 bonds reading angles ... 5616 angles reading dihedrals ... 12960 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 54 = max # of 1-4 neighbors 37 = max # of special neighbors special bonds CPU = 0.002 seconds read_data CPU = 0.063 seconds change_box all triclinic Changing box ... triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 1440 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/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 1440==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 1440==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 1440>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 37 = max # of special neighbors special bonds CPU = 0.001 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(1440>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXX7AyInw/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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 -7.7877000000000000668 variable xhi_orig string $(xhi) variable xhi_orig string 7.7877000000000000668 variable ylo_orig string $(ylo) variable ylo_orig string -9.0152999999999998693 variable yhi_orig string $(yhi) variable yhi_orig string 9.0152999999999998693 variable zlo_orig string $(zlo) variable zlo_orig string -29.918199999999998795 variable zhi_orig string $(zhi) variable zhi_orig string 29.918199999999998795 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487614999999996357 7.7487614999999996357 y final -8.9702234999999994614 8.9702234999999994614 z final -29.768608999999997877 29.768608999999997877 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7487615 -9.0153 -29.9182) to (7.7487615 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.9182) to (7.7487615 8.9702235 29.9182) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_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) = 0.29030118 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030859472 estimated relative force accuracy = 9.2932382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from 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 9 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3149977 -7.0565595 94662.731 81623.071 63824.578 6006.6775 -13245.968 27693.29 -162.72813 93424.852 80555.708 62989.961 5928.1298 -13072.754 27331.152 Loop time of 1.874e-06 on 1 procs for 0 steps with 1440 atoms 160.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.874e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724584 ave 724584 max 724584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724584 Ave neighs/atom = 503.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 78990.173720197810326 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7507084250000000125 7.7507084250000000125 y final -8.972477324999999837 8.972477324999999837 z final -29.776088549999997213 29.776088549999997213 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7507084 -8.9702235 -29.768609) to (7.7507084 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.768609) to (7.7507084 8.9724773 29.768609) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028801 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030881562 estimated relative force accuracy = 9.2998908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3130197 -7.0569863 92815.484 79713.521 62131.885 6056.1058 -13220.874 27646.179 -162.73797 91601.761 78671.129 61319.403 5976.9117 -13047.988 27284.658 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723768 ave 723768 max 723768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723768 Ave neighs/atom = 502.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 77197.431014731511823 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526553500000003893 7.7526553500000003893 y final -8.9747311500000002127 8.9747311500000002127 z final -29.783568100000000101 29.783568100000000101 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7526554 -8.9724773 -29.776089) to (7.7526554 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.776089) to (7.7526554 8.9747312 29.776089) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027485 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030903665 estimated relative force accuracy = 9.306547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3110422 -7.0574042 90969.865 77805.464 60441.155 6105.7724 -13196.405 27599.152 -162.74761 89780.276 76788.023 59650.782 6025.9288 -13023.839 27238.245 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723300 ave 723300 max 723300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723300 Ave neighs/atom = 502.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 75406.360537897402537 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.754602274999999878 7.754602274999999878 y final -8.9769849750000005884 8.9769849750000005884 z final -29.791047649999999436 29.791047649999999436 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7546023 -8.9747312 -29.783568) to (7.7546023 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.783568) to (7.7546023 8.976985 29.783568) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026168 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003092578 estimated relative force accuracy = 9.3132069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3090652 -7.0578123 89126.356 75899.372 58751.397 6155.3377 -13171.806 27552.287 -162.75702 87960.874 74906.856 57983.121 6074.846 -12999.562 27191.993 Loop time of 6.52e-07 on 1 procs for 0 steps with 1440 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722688 ave 722688 max 722688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722688 Ave neighs/atom = 501.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 73616.95047949225409 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565492000000002548 7.7565492000000002548 y final -8.9792387999999991877 8.9792387999999991877 z final -29.798527199999998771 29.798527199999998771 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7565492 -8.976985 -29.791048) to (7.7565492 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.791048) to (7.7565492 8.9792388 29.791048) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024852 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030947908 estimated relative force accuracy = 9.3198704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3070883 -7.0582116 87284.036 73994.922 57063.324 6204.8946 -13147.107 27505.552 -162.76623 86142.646 73027.31 56317.122 6123.7548 -12975.186 27145.869 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13736 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721968 ave 721968 max 721968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721968 Ave neighs/atom = 501.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 71829.026214360434096 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584961249999997435 7.7584961249999997435 y final -8.9814926249999995633 8.9814926249999995633 z final -29.806006749999998107 29.806006749999998107 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7584961 -8.9792388 -29.798527) to (7.7584961 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.798527) to (7.7584961 8.9814926 29.798527) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023536 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030970047 estimated relative force accuracy = 9.3265377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3051116 -7.0586008 85443.407 72092.385 55376.757 6254.4204 -13122.443 27458.748 -162.7752 84326.087 71149.652 54652.61 6172.633 -12950.845 27099.677 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 410.4% 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 | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721344 ave 721344 max 721344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721344 Ave neighs/atom = 500.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 70042.78292854661413 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7604430500000001203 7.7604430500000001203 y final -8.983746449999999939 8.983746449999999939 z final -29.813486300000000995 29.813486300000000995 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7604431 -8.9814926 -29.806007) to (7.7604431 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.806007) to (7.7604431 8.9837464 29.806007) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022221 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030992199 estimated relative force accuracy = 9.3332086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3031354 -7.0589804 83604.586 70191.745 53691.941 6303.8177 -13097.811 27412.077 -162.78396 82511.312 69273.866 52989.826 6221.3844 -12926.535 27053.617 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720888 ave 720888 max 720888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720888 Ave neighs/atom = 500.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 68258.334281926450785 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623899750000004971 7.7623899750000004971 y final -8.9860002750000003147 8.9860002750000003147 z final -29.82096585000000033 29.82096585000000033 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.76239 -8.9837464 -29.813486) to (7.76239 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.813486) to (7.76239 8.9860003 29.813486) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020905 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031014362 estimated relative force accuracy = 9.3398831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3011589 -7.0593494 81768.509 68293.918 52008.682 6352.6123 -13073.245 27365.335 -162.79246 80699.244 67400.856 51328.578 6269.5408 -12902.289 27007.486 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719784 ave 719784 max 719784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719784 Ave neighs/atom = 499.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 66476.226083347632084 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7643368999999999858 7.7643368999999999858 y final -8.9882541000000006903 8.9882541000000006903 z final -29.828445399999999665 29.828445399999999665 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7643369 -8.9860003 -29.820966) to (7.7643369 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.820966) to (7.7643369 8.9882541 29.820966) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901959 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031036538 estimated relative force accuracy = 9.3465614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.29918 -7.0597095 79933.461 66397.335 50327.251 6401.926 -13048.761 27318.611 -162.80077 78888.193 65529.075 49669.135 6318.2097 -12878.126 26961.373 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719700 ave 719700 max 719700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719700 Ave neighs/atom = 499.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 64695.467435199549072 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662838249999994744 7.7662838249999994744 y final -8.9905079249999992896 8.9905079249999992896 z final -29.835924949999999001 29.835924949999999001 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7662838 -8.9882541 -29.828445) to (7.7662838 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.828445) to (7.7662838 8.9905079 29.828445) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018275 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031058727 estimated relative force accuracy = 9.3532433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2972045 -7.0600596 78100.581 64502.143 48647.918 6451.0417 -13024.063 27272.017 -162.80884 77079.281 63658.666 48011.762 6366.6832 -12853.751 26915.388 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719268 ave 719268 max 719268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719268 Ave neighs/atom = 499.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 62916.569677188461355 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7682307500000007394 7.7682307500000007394 y final -8.9927617499999996653 8.9927617499999996653 z final -29.843404500000001889 29.843404500000001889 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7682308 -8.9905079 -29.835925) to (7.7682308 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.835925) to (7.7682308 8.9927617 29.835925) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901696 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031080927 estimated relative force accuracy = 9.3599288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2952288 -7.0604 76268.932 62609 46969.591 6500.1076 -12999.41 27225.332 -162.81669 75271.583 61790.279 46355.382 6415.1074 -12829.42 26869.314 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13716 ave 13716 max 13716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716100 ave 716100 max 716100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716100 Ave neighs/atom = 497.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 61139.081385313140345 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7701776750000002281 7.7701776750000002281 y final -8.995015575000000041 8.995015575000000041 z final -29.850884050000001224 29.850884050000001224 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7701777 -8.9927617 -29.843405) to (7.7701777 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.843405) to (7.7701777 8.9950156 29.843405) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015645 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003110314 estimated relative force accuracy = 9.3666181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.293253 -7.0607323 74438.893 60717.254 45292.767 6549.2658 -12974.864 27178.855 -162.82436 73465.476 59923.271 44700.486 6463.6228 -12805.195 26823.445 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13540 ave 13540 max 13540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715452 ave 715452 max 715452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715452 Ave neighs/atom = 496.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 59363.077481592772529 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7721245999999997167 7.7721245999999997167 y final -8.9972694000000004166 8.9972694000000004166 z final -29.858363599999997007 29.858363599999997007 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7721246 -8.9950156 -29.850884) to (7.7721246 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.850884) to (7.7721246 8.9972694 29.850884) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901433 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031125364 estimated relative force accuracy = 9.373311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2912774 -7.0610542 72610.62 58827.507 43617.565 6598.3777 -12950.333 27132.387 -162.83178 71661.11 58058.235 43047.19 6512.0925 -12780.985 26777.584 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13540 ave 13540 max 13540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715200 ave 715200 max 715200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715200 Ave neighs/atom = 496.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 57588.845127690263325 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7740715250000000935 7.7740715250000000935 y final -8.9995232249999990159 8.9995232249999990159 z final -29.865843149999996342 29.865843149999996342 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7740715 -8.9972694 -29.858364) to (7.7740715 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.858364) to (7.7740715 8.9995232 29.858364) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013016 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031147601 estimated relative force accuracy = 9.3800076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2893025 -7.0613664 70784.111 56939.56 41943.99 6647.4476 -12925.835 27085.98 -162.83898 69858.486 56194.977 41395.5 6560.5207 -12756.808 26731.784 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714924 ave 714924 max 714924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714924 Ave neighs/atom = 496.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 55816.320966355910059 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7760184500000004704 7.7760184500000004704 y final -9.001777050000001168 9.001777050000001168 z final -29.87332269999999923 29.87332269999999923 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7760185 -8.9995232 -29.865843) to (7.7760185 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.865843) to (7.7760185 9.0017771 29.865843) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011702 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003116985 estimated relative force accuracy = 9.3867078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2873265 -7.0616691 68959.315 55053.412 40271.945 6696.4749 -12901.372 27039.61 -162.84596 68057.553 54333.494 39745.319 6608.9069 -12732.665 26686.021 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713664 ave 713664 max 713664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713664 Ave neighs/atom = 495.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54045.455163148821157 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.777965374999999959 7.777965374999999959 y final -9.0040308749999997673 9.0040308749999997673 z final -29.880802249999998565 29.880802249999998565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7779654 -9.0017771 -29.873323) to (7.7779654 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.873323) to (7.7779654 9.0040309 29.873323) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010388 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031192112 estimated relative force accuracy = 9.3934118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2853516 -7.0619614 67136.388 53169.085 38602.558 6745.4294 -12876.921 26993.612 -162.8527 66258.463 52473.808 38097.763 6657.2212 -12708.533 26640.624 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712692 ave 712692 max 712692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712692 Ave neighs/atom = 494.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 52276.677837705734419 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7799123000000003358 7.7799123000000003358 y final -9.0062847000000001429 9.0062847000000001429 z final -29.888281799999997901 29.888281799999997901 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7799123 -9.0040309 -29.880802) to (7.7799123 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.880802) to (7.7799123 9.0062847 29.880802) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009074 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031214385 estimated relative force accuracy = 9.4001194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2833764 -7.0622451 65315.075 51286.558 36933.845 6794.2957 -12852.509 26947.382 -162.85924 64460.967 50615.897 36450.871 6705.4485 -12684.441 26594.999 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712152 ave 712152 max 712152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712152 Ave neighs/atom = 494.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 50509.244851529052539 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7818592249999998245 7.7818592249999998245 y final -9.0085385249999987423 9.0085385249999987423 z final -29.895761349999997236 29.895761349999997236 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7818592 -9.0062847 -29.888282) to (7.7818592 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.888282) to (7.7818592 9.0085385 29.888282) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007761 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031236671 estimated relative force accuracy = 9.4068306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2814024 -7.0625186 63495.888 49406.353 35266.691 6843.0348 -12828.055 26900.951 -162.86555 62665.57 48760.279 34805.518 6753.5502 -12660.306 26549.174 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711288 ave 711288 max 711288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711288 Ave neighs/atom = 493.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 48743.78900962969783 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7838061500000002013 7.7838061500000002013 y final -9.0107923500000008943 9.0107923500000008943 z final -29.903240900000000124 29.903240900000000124 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7838062 -9.0085385 -29.895761) to (7.7838062 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.895761) to (7.7838062 9.0107924 29.895761) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006447 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031258969 estimated relative force accuracy = 9.4135456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2794252 -7.0627827 61678.051 47527.455 33601.339 6891.7889 -12803.658 26854.964 -162.87164 60871.503 46905.951 33161.944 6801.6668 -12636.228 26503.789 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710280 ave 710280 max 710280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710280 Ave neighs/atom = 493.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 46979.799321112157486 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7857530750000005781 7.7857530750000005781 y final -9.0130461749999994936 9.0130461749999994936 z final -29.91072044999999946 29.91072044999999946 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7857531 -9.0107924 -29.903241) to (7.7857531 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.903241) to (7.7857531 9.0130462 29.903241) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005134 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031281279 estimated relative force accuracy = 9.4202642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.277451 -7.0630375 59862.016 45650.402 31937.333 6940.4982 -12779.343 26808.82 -162.87752 59079.216 45053.444 31519.697 6849.7391 -12612.231 26458.248 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13530 ave 13530 max 13530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709800 ave 709800 max 709800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709800 Ave neighs/atom = 492.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 45217.452167662209831 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7877000000000000668 7.7877000000000000668 y final -9.0152999999999998693 9.0152999999999998693 z final -29.918199999999998795 29.918199999999998795 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7877 -9.0130462 -29.91072) to (7.7877 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.91072) to (7.7877 9.0153 29.91072) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003821 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031303601 estimated relative force accuracy = 9.4269865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2754777 -7.0632825 58047.59 43775.159 30275.165 6989.2117 -12755.05 26762.489 -162.88317 57288.517 43202.723 29879.264 6897.8157 -12588.256 26412.523 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709200 ave 709200 max 709200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709200 Ave neighs/atom = 492.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 43456.834884693460481 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7896469250000004436 7.7896469250000004436 y final -9.0175538250000002449 9.0175538250000002449 z final -29.925679550000001683 29.925679550000001683 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7896469 -9.0153 -29.9182) to (7.7896469 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.9182) to (7.7896469 9.0175538 29.9182) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002508 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031325936 estimated relative force accuracy = 9.4337125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2735033 -7.0635178 56234.879 41901.638 28614.291 7037.8936 -12730.689 26716.399 -162.88859 55499.511 41353.701 28240.11 6945.8609 -12564.214 26367.035 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709008 ave 709008 max 709008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709008 Ave neighs/atom = 492.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 41697.77391703833564 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7915938499999999323 7.7915938499999999323 y final -9.0198076499999988442 9.0198076499999988442 z final -29.933159099999997466 29.933159099999997466 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7915938 -9.0175538 -29.92568) to (7.7915938 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.92568) to (7.7915938 9.0198076 29.92568) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001196 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031348282 estimated relative force accuracy = 9.4404421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.271529 -7.0637434 54424.135 40029.9 26955.177 7086.4717 -12706.397 26670.416 -162.89379 53712.445 39506.439 26602.691 6993.8038 -12540.239 26321.654 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708048 ave 708048 max 708048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708048 Ave neighs/atom = 491.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 39940.525120208243607 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7935407750000003091 7.7935407750000003091 y final -9.0220614750000009963 9.0220614750000009963 z final -29.940638650000000354 29.940638650000000354 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7935408 -9.0198076 -29.933159) to (7.7935408 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.933159) to (7.7935408 9.0220615 29.933159) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999883 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031370641 estimated relative force accuracy = 9.4471754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2695518 -7.0639598 52614.963 38160.347 25297.95 7135.2181 -12682.141 26624.475 -162.89878 51926.931 37661.334 24967.135 7041.9127 -12516.3 26276.314 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708012 ave 708012 max 708012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708012 Ave neighs/atom = 491.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38185.133390738898015 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7954876999999989096 7.7954876999999989096 y final -9.0243152999999995956 9.0243152999999995956 z final -29.948118199999996136 29.948118199999996136 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7954877 -9.0220615 -29.940639) to (7.7954877 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.940639) to (7.7954877 9.0243153 29.940639) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998571 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031393012 estimated relative force accuracy = 9.4539124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2675789 -7.064166 50807.552 36292.358 23642.292 7183.6886 -12657.879 26578.68 -162.90354 50143.155 35817.773 23333.128 7089.7494 -12492.356 26231.117 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707364 ave 707364 max 707364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707364 Ave neighs/atom = 491.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36431.351816358415817 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7974346250000001746 7.7974346250000001746 y final -9.0265691249999999712 9.0265691249999999712 z final -29.955597749999999024 29.955597749999999024 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7974346 -9.0243153 -29.948118) to (7.7974346 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.948118) to (7.7974346 9.0265691 29.948118) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997259 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031415395 estimated relative force accuracy = 9.460653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2656047 -7.0643632 49001.86 34425.98 21987.837 7232.138 -12633.667 26532.885 -162.90809 48361.076 33975.8 21700.308 7137.5653 -12468.46 26185.921 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707028 ave 707028 max 707028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707028 Ave neighs/atom = 490.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34679.061461070778023 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7993815500000005514 7.7993815500000005514 y final -9.0288229500000003469 9.0288229500000003469 z final -29.963077300000001912 29.963077300000001912 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.7993816 -9.0265691 -29.955598) to (7.7993816 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.955598) to (7.7993816 9.028823 29.955598) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995947 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031437791 estimated relative force accuracy = 9.4673974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2636316 -7.0645497 47198.097 32561.814 20335.443 7280.63 -12609.749 26487.132 -162.91239 46580.9 32136.012 20069.522 7185.4232 -12444.855 26140.767 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706692 ave 706692 max 706692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706692 Ave neighs/atom = 490.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32928.811353396071354 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8013284749999991519 7.8013284749999991519 y final -9.0310767749999989462 9.0310767749999989462 z final -29.970556849999997695 29.970556849999997695 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8013285 -9.028823 -29.963077) to (7.8013285 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.963077) to (7.8013285 9.0310768 29.963077) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994636 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031460199 estimated relative force accuracy = 9.4741454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2616618 -7.0647274 45395.829 30698.984 18684.136 7329.0044 -12585.531 26441.321 -162.91649 44802.2 30297.541 18439.808 7233.165 -12420.953 26095.555 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706128 ave 706128 max 706128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706128 Ave neighs/atom = 490.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31179.849758575255692 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 variable argminstep string $(v_stepnum) variable argminstep string 7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8032754000000004169 7.8032754000000004169 y final -9.0333305999999993219 9.0333305999999993219 z final -29.978036400000000583 29.978036400000000583 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8032754 -9.0310768 -29.970557) to (7.8032754 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.970557) to (7.8032754 9.0333306 29.970557) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993324 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031482619 estimated relative force accuracy = 9.4808971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2596895 -7.0648956 43595.31 28838.129 17034.654 7377.1725 -12561.267 26395.413 -162.92036 43025.226 28461.021 16811.896 7280.7032 -12397.007 26050.247 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 705864 ave 705864 max 705864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705864 Ave neighs/atom = 490.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29432.714197412966314 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 variable argminstep string $(v_stepnum) variable argminstep string 8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8052223250000007937 7.8052223250000007937 y final -9.0355844250000014739 9.0355844250000014739 z final -29.985515949999999918 29.985515949999999918 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8052223 -9.0333306 -29.978036) to (7.8052223 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.978036) to (7.8052223 9.0355844 29.978036) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992013 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031505051 estimated relative force accuracy = 9.4876524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2577156 -7.065053 41796.716 26979.262 15387.02 7425.4115 -12537.407 26349.579 -162.92399 41250.152 26626.462 15185.808 7328.3114 -12373.459 26005.013 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 705204 ave 705204 max 705204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705204 Ave neighs/atom = 489.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27687.473708248893672 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 variable argminstep string $(v_stepnum) variable argminstep string 9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8071692499999993942 7.8071692499999993942 y final -9.0378382500000000732 9.0378382500000000732 z final -29.992995499999995701 29.992995499999995701 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8071692 -9.0355844 -29.985516) to (7.8071692 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.985516) to (7.8071692 9.0378383 29.985516) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990702 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031527495 estimated relative force accuracy = 9.4944115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2557442 -7.0652021 40000.023 25121.725 13740.4 7473.4994 -12513.445 26303.9 -162.92743 39476.953 24793.215 13560.72 7375.7704 -12349.81 25959.931 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 704472 ave 704472 max 704472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704472 Ave neighs/atom = 489.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25943.629373246887553 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 variable argminstep string $(v_stepnum) variable argminstep string 10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8091161750000006592 7.8091161750000006592 y final -9.0400920750000004489 9.0400920750000004489 z final -30.000475049999998589 30.000475049999998589 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8091162 -9.0378383 -29.992995) to (7.8091162 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -29.992995) to (7.8091162 9.0400921 29.992995) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989392 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031549951 estimated relative force accuracy = 9.5011742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2537727 -7.0653408 38204.609 23266.729 12095.713 7521.6128 -12489.452 26258.177 -162.93063 37705.018 22962.476 11937.541 7423.2547 -12326.131 25914.806 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703848 ave 703848 max 703848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703848 Ave neighs/atom = 488.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24201.678039011636429 variable argminscale string $(v_currscale) variable argminscale string 1.0027500000000000302 variable argminstep string $(v_stepnum) variable argminstep string 11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8110630999999992596 7.8110630999999992596 y final -9.0423458999999990482 9.0423458999999990482 z final -30.007954599999994372 30.007954599999994372 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8110631 -9.0400921 -30.000475) to (7.8110631 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.000475) to (7.8110631 9.0423459 30.000475) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988081 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003157242 estimated relative force accuracy = 9.5079406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2518001 -7.065471 36410.937 21412.682 10452.246 7569.7142 -12465.409 26212.596 -162.93363 35934.801 21132.674 10315.565 7470.7271 -12302.402 25869.821 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703620 ave 703620 max 703620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703620 Ave neighs/atom = 488.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22461.013275695546326 variable argminscale string $(v_currscale) variable argminscale string 1.0029999999999998916 variable argminstep string $(v_stepnum) variable argminstep string 12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8130100249999996365 7.8130100249999996365 y final -9.0445997249999994239 9.0445997249999994239 z final -30.01543414999999726 30.01543414999999726 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.81301 -9.0423459 -30.007955) to (7.81301 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.007955) to (7.81301 9.0445997 30.007955) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986771 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031594901 estimated relative force accuracy = 9.5147106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.249828 -7.0655909 34618.987 19560.593 8810.3294 7617.725 -12441.321 26167.062 -162.9364 34166.284 19304.804 8695.119 7518.11 -12278.629 25824.882 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703356 ave 703356 max 703356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703356 Ave neighs/atom = 488.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20722.069101655582926 variable argminscale string $(v_currscale) variable argminscale string 1.0032499999999999751 variable argminstep string $(v_stepnum) variable argminstep string 13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8149569500000009015 7.8149569500000009015 y final -9.0468535499999997995 9.0468535499999997995 z final -30.022913700000000148 30.022913700000000148 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.814957 -9.0445997 -30.015434) to (7.814957 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.015434) to (7.814957 9.0468535 30.015434) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898546 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031617394 estimated relative force accuracy = 9.5214844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2478571 -7.0657009 32828.739 17710.247 7170.196 7665.6755 -12417.337 26121.495 -162.93893 32399.446 17478.655 7076.4332 7565.4335 -12254.959 25779.911 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 702516 ave 702516 max 702516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702516 Ave neighs/atom = 487.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18984.84486421956899 variable argminscale string $(v_currscale) variable argminscale string 1.0035000000000000586 variable argminstep string $(v_stepnum) variable argminstep string 14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8169038749999995019 7.8169038749999995019 y final -9.0491073749999983988 9.0491073749999983988 z final -30.03039324999999593 30.03039324999999593 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8169039 -9.0468535 -30.022914) to (7.8169039 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.022914) to (7.8169039 9.0491074 30.022914) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984151 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000316399 estimated relative force accuracy = 9.5282618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2458859 -7.0658014 31040.242 15861.772 5532.0675 7713.6282 -12393.414 26076.243 -162.94125 30634.337 15654.352 5459.7261 7612.7591 -12231.349 25735.251 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 702084 ave 702084 max 702084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702084 Ave neighs/atom = 487.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17249.471751307111845 variable argminscale string $(v_currscale) variable argminscale string 1.0037499999999999201 variable argminstep string $(v_stepnum) variable argminstep string 15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8188507999999998788 7.8188507999999998788 y final -9.0513612000000005509 9.0513612000000005509 z final -30.037872799999998819 30.037872799999998819 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8188508 -9.0491074 -30.030393) to (7.8188508 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.030393) to (7.8188508 9.0513612 30.030393) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982841 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031662417 estimated relative force accuracy = 9.5350429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2439147 -7.0658926 29253.399 14014.923 3894.8461 7761.4964 -12369.416 26030.818 -162.94336 28870.86 13831.654 3843.9142 7660.0014 -12207.665 25690.42 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 701796 ave 701796 max 701796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701796 Ave neighs/atom = 487.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15515.476004017535161 variable argminscale string $(v_currscale) variable argminscale string 1.0040000000000000036 variable argminstep string $(v_stepnum) variable argminstep string 16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8207977250000011438 7.8207977250000011438 y final -9.0536150250000009265 9.0536150250000009265 z final -30.045352350000001707 30.045352350000001707 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8207977 -9.0513612 -30.037873) to (7.8207977 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.037873) to (7.8207977 9.053615 30.037873) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981531 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031684947 estimated relative force accuracy = 9.5418277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2419426 -7.0659734 27468.683 12170.013 2259.3449 7809.0649 -12345.599 25985.457 -162.94522 27109.482 12010.869 2229.8 7706.9479 -12184.159 25645.652 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700812 ave 700812 max 700812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700812 Ave neighs/atom = 486.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13783.383750045997658 variable argminscale string $(v_currscale) variable argminscale string 1.004250000000000087 variable argminstep string $(v_stepnum) variable argminstep string 17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8227446499999997442 7.8227446499999997442 y final -9.0558688499999995258 9.0558688499999995258 z final -30.052831899999997489 30.052831899999997489 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8227446 -9.053615 -30.045352) to (7.8227446 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.045352) to (7.8227446 9.0558688 30.045352) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980222 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031707489 estimated relative force accuracy = 9.5486161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2399718 -7.0660451 25685.727 10326.993 625.37337 7857.0825 -12321.382 25940.269 -162.94687 25349.841 10191.95 617.19553 7754.3376 -12160.259 25601.055 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13340 ave 13340 max 13340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700668 ave 700668 max 700668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700668 Ave neighs/atom = 486.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12052.995601207829168 variable argminscale string $(v_currscale) variable argminscale string 1.0044999999999999485 variable argminstep string $(v_stepnum) variable argminstep string 18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8246915750000001211 7.8246915750000001211 y final -9.0581226749999999015 9.0581226749999999015 z final -30.060311450000000377 30.060311450000000377 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8246916 -9.0558688 -30.052832) to (7.8246916 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.052832) to (7.8246916 9.0581227 30.052832) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978913 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031730043 estimated relative force accuracy = 9.5554082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2380013 -7.0661078 23903.889 8485.3229 -1007.0832 7904.8207 -12297.552 25894.974 -162.94832 23591.304 8374.3626 -993.91379 7801.4515 -12136.74 25556.353 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700500 ave 700500 max 700500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700500 Ave neighs/atom = 486.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10323.917542283981675 variable argminscale string $(v_currscale) variable argminscale string 1.004750000000000032 variable argminstep string $(v_stepnum) variable argminstep string 19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8266385 -9.0581227 -30.060311) to (7.8266385 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.060311) to (7.8266385 9.0603765 30.060311) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977604 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003175261 estimated relative force accuracy = 9.5622041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2360303 -7.0661602 22123.884 6645.6395 -2638.038 7952.4803 -12273.649 25849.683 -162.94953 21834.576 6558.7362 -2603.5411 7848.4878 -12113.15 25511.654 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700308 ave 700308 max 700308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700308 Ave neighs/atom = 486.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8596.5903805307134462 variable argminscale string $(v_currscale) variable argminscale string 1.0049999999999998934 variable argminstep string $(v_stepnum) variable argminstep string 20 next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 8596.5903805307134462 found at scale 1.0049999999999998934 at step number 20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8266384999999996097 7.8266384999999996097 y final -9.0603764999999985008 9.0603764999999985008 z final -30.06779099999999616 30.06779099999999616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977604 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003175261 estimated relative force accuracy = 9.5622041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from 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) = 36.52 | 36.52 | 36.52 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -7.0661602 22123.884 6645.6395 -2638.038 7952.4803 -12273.649 25849.683 -162.94953 21834.576 6558.7362 -2603.5411 7848.4878 -12113.15 25511.654 294 0 -7.0675779 -5.0004193 0.1729189 1.1584476 -9.7877417 -1070.8826 1107.666 -162.98222 -4.9350301 0.17065768 1.1432989 -9.65975 -1056.8789 1093.1813 Loop time of 9.93115 on 1 procs for 294 steps with 1440 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -162.949527630011 -162.982220532182 -162.982220532182 Force two-norm initial, final = 6300.9149 107.2649 Force max component initial, final = 5431.6738 82.308572 Final line search alpha, max atom move = 1.1864651e-09 9.765625e-08 Iterations, force evaluations = 294 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5454 | 4.5454 | 4.5454 | 0.0 | 45.77 Bond | 0.34934 | 0.34934 | 0.34934 | 0.0 | 3.52 Kspace | 1.8188 | 1.8188 | 1.8188 | 0.0 | 18.31 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 0.28 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0016915 | 0.0016915 | 0.0016915 | 0.0 | 0.02 Other | | 3.173 | | | 31.95 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698124 ave 698124 max 698124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698124 Ave neighs/atom = 484.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 1 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28953946 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032326112 estimated relative force accuracy = 9.7349127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 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) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 2.1422015 -7.0675779 -4.9789897 0.17269495 1.1785479 -9.7819537 -1070.8725 1107.6661 -162.98222 -4.9138808 0.17043667 1.1631363 -9.6540377 -1056.869 1093.1814 1000 0.001280132 -7.101699 -63072.119 -57698.759 -3074.0551 -2382.8442 -503.94344 10.107703 -163.76907 -62247.342 -56944.248 -3033.8565 -2351.6844 -497.3535 9.9755271 2000 0.002832642 -7.1018566 -63023.836 -57666.076 -3130.8829 -2376.8106 -638.68234 17.549864 -163.77271 -62199.69 -56911.992 -3089.9411 -2345.7296 -630.33047 17.320369 3000 0.0027673459 -7.1022195 -62786.476 -57520.57 -1417.1623 -2336.4248 -952.03559 -14.058165 -163.78107 -61965.434 -56768.389 -1398.6304 -2305.872 -939.58608 -13.874331 4000 0.0027523559 -7.1023308 -62927.821 -57565.121 -2631.817 -2379.3748 -293.15965 37.224494 -163.78364 -62104.93 -56812.357 -2597.4015 -2348.2604 -289.32608 36.737719 5000 0.0020518906 -7.1024441 -62958.654 -57487.454 -1755.5633 -2389.2479 36.224018 18.518171 -163.78625 -62135.36 -56735.706 -1732.6063 -2358.0044 35.750327 18.276014 6000 0.0080867494 -7.1026403 -62793.923 -57396.594 -478.41019 -2370.2054 6.7489363 -156.82151 -163.79078 -61972.783 -56646.034 -472.15415 -2339.2108 6.6606822 -154.7708 7000 0.0019971143 -7.1028253 -62999.553 -57512.672 -1694.2385 -2380.556 -10.939544 -31.033204 -163.79504 -62175.725 -56760.594 -1672.0834 -2349.4261 -10.796491 -30.627391 8000 0.0039576645 -7.102947 -62736.022 -57447.445 -646.43242 -2329.8523 -566.40375 20.330551 -163.79785 -61915.639 -56696.22 -637.9792 -2299.3854 -558.99704 20.064693 9000 0.0031458921 -7.1031005 -62746.857 -57502.924 -2002.3237 -2309.1019 -1563.601 178.62924 -163.80139 -61926.333 -56750.974 -1976.1399 -2278.9064 -1543.1542 176.29335 10000 0.0033313903 -7.1033477 -62477.162 -57384.599 -45.073728 -2271.7385 -1712.176 25.756535 -163.80709 -61660.164 -56634.196 -44.484311 -2242.0316 -1689.7863 25.419724 10294 0.0020949426 -7.1033628 -62548.364 -57381.425 5.9792402 -2268.9968 -1718.2589 39.551435 -163.80744 -61730.436 -56631.063 5.9010513 -2239.3257 -1695.7897 39.034231 Loop time of 210.517 on 1 procs for 10000 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -162.982220239886 -163.807435504966 -163.807438438762 Force two-norm initial, final = 1435.7034 1.4054993 Force max component initial, final = 49.40034 0.048310523 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 10000 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.96 | 143.96 | 143.96 | 0.0 | 68.38 Bond | 9.9188 | 9.9188 | 9.9188 | 0.0 | 4.71 Kspace | 55.809 | 55.809 | 55.809 | 0.0 | 26.51 Neigh | 0.054485 | 0.054485 | 0.054485 | 0.0 | 0.03 Comm | 0.46314 | 0.46314 | 0.46314 | 0.0 | 0.22 Output | 0.00073225 | 0.00073225 | 0.00073225 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3121 | | | 0.15 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12740 ave 12740 max 12740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707112 ave 707112 max 707112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707112 Ave neighs/atom = 491.05 Ave special neighs/atom = 10.2 Neighbor list builds = 2 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 -7.8553042308087368539 variable xhi_orig string $(xhi) variable xhi_orig string 7.8553042308087368539 variable ylo_orig string $(ylo) variable ylo_orig string -9.0672948951571736842 variable yhi_orig string $(yhi) variable yhi_orig string 9.0672948951571736842 variable zlo_orig string $(zlo) variable zlo_orig string -30.038184378816385589 variable zhi_orig string $(zhi) variable zhi_orig string 30.038184378816385589 variable xy_orig string $(xy) variable xy_orig string 0.047432476094715438075 variable xz_orig string $(xz) variable xz_orig string -0.21175777404297368989 variable yz_orig string $(yz) variable yz_orig string 0.50681923924473637477 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 -7.8160277096546932896 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final 0.047195313714241862724 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final 0.047195313714241862724 xz final -0.21069898517275881256 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final 0.047195313714241862724 xz final -0.21069898517275881256 yz final 0.50428514304851268513 remap Changing box ... triclinic box = (-7.8160277 -9.0672949 -30.038184) to (7.8160277 9.0672949 30.038184) with tilt (0.047432476 -0.21175777 0.50681924) triclinic box = (-7.8160277 -9.0219584 -30.038184) to (7.8160277 9.0219584 30.038184) with tilt (0.047432476 -0.21175777 0.50681924) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047432476 -0.21175777 0.50681924) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047195314 -0.21175777 0.50681924) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047195314 -0.21069899 0.50681924) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047195314 -0.21069899 0.50428514) 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) = 0.28980357 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031865728 estimated relative force accuracy = 9.5962692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.28657006 -7.1058419 -26225.644 -20214.941 33144.817 -2923.9547 -2433.9387 1333.5413 -163.86461 -25882.699 -19950.596 32711.391 -2885.7189 -2402.1107 1316.1029 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12790 ave 12790 max 12790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725748 ave 725748 max 725748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725748 Ave neighs/atom = 503.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4373.9678411290715303 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 -7.8179915357123954678 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 9.0242252444051764826 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 9.0242252444051764826 z final -29.895503003017005028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 9.0242252444051764826 z final -29.895503003017005028 29.895503003017005028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 9.0242252444051764826 z final -29.895503003017005028 29.895503003017005028 xy final 0.047207171833265539063 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 9.0242252444051764826 z final -29.895503003017005028 29.895503003017005028 xy final 0.047207171833265539063 xz final -0.2107519246162695703 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8179915357123954678 7.8179915357123954678 y final -9.0242252444051764826 9.0242252444051764826 z final -29.895503003017005028 29.895503003017005028 xy final 0.047207171833265539063 xz final -0.2107519246162695703 yz final 0.5044118478583238252 remap Changing box ... triclinic box = (-7.8179915 -9.0219584 -29.887993) to (7.8179915 9.0219584 29.887993) with tilt (0.047195314 -0.21069899 0.50428514) triclinic box = (-7.8179915 -9.0242252 -29.887993) to (7.8179915 9.0242252 29.887993) with tilt (0.047195314 -0.21069899 0.50428514) triclinic box = (-7.8179915 -9.0242252 -29.895503) to (7.8179915 9.0242252 29.895503) with tilt (0.047195314 -0.21069899 0.50428514) triclinic box = (-7.8179915 -9.0242252 -29.895503) to (7.8179915 9.0242252 29.895503) with tilt (0.047207172 -0.21069899 0.50428514) triclinic box = (-7.8179915 -9.0242252 -29.895503) to (7.8179915 9.0242252 29.895503) with tilt (0.047207172 -0.21075192 0.50428514) triclinic box = (-7.8179915 -9.0242252 -29.895503) to (7.8179915 9.0242252 29.895503) with tilt (0.047207172 -0.21075192 0.50441185) 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) = 0.28979034 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031888628 estimated relative force accuracy = 9.6031655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.27234568 -7.1058117 -28058.266 -22089.957 31472.321 -2891.0131 -2397.7593 1268.5555 -163.86391 -27691.356 -21801.093 31060.766 -2853.2081 -2366.4044 1251.967 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12790 ave 12790 max 12790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724980 ave 724980 max 724980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724980 Ave neighs/atom = 503.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 9.0264920681289666504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 9.0264920681289666504 z final -29.903012549111714691 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 9.0264920681289666504 z final -29.903012549111714691 29.903012549111714691 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 9.0264920681289666504 z final -29.903012549111714691 29.903012549111714691 xy final 0.047219029952289222341 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 9.0264920681289666504 z final -29.903012549111714691 29.903012549111714691 xy final 0.047219029952289222341 xz final -0.21080486405978032804 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.819955361770097646 7.819955361770097646 y final -9.0264920681289666504 9.0264920681289666504 z final -29.903012549111714691 29.903012549111714691 xy final 0.047219029952289222341 xz final -0.21080486405978032804 yz final 0.5045385526681350763 remap Changing box ... triclinic box = (-7.8199554 -9.0242252 -29.895503) to (7.8199554 9.0242252 29.895503) with tilt (0.047207172 -0.21075192 0.50441185) triclinic box = (-7.8199554 -9.0264921 -29.895503) to (7.8199554 9.0264921 29.895503) with tilt (0.047207172 -0.21075192 0.50441185) triclinic box = (-7.8199554 -9.0264921 -29.903013) to (7.8199554 9.0264921 29.903013) with tilt (0.047207172 -0.21075192 0.50441185) triclinic box = (-7.8199554 -9.0264921 -29.903013) to (7.8199554 9.0264921 29.903013) with tilt (0.04721903 -0.21075192 0.50441185) triclinic box = (-7.8199554 -9.0264921 -29.903013) to (7.8199554 9.0264921 29.903013) with tilt (0.04721903 -0.21080486 0.50441185) triclinic box = (-7.8199554 -9.0264921 -29.903013) to (7.8199554 9.0264921 29.903013) with tilt (0.04721903 -0.21080486 0.50453855) 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) = 0.28977712 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003191154 estimated relative force accuracy = 9.6100656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.25812023 -7.1057716 -29889.482 -23963.142 29801.392 -2857.9259 -2361.7759 1203.3057 -163.86299 -29498.625 -23649.782 29411.687 -2820.5536 -2330.8915 1187.5704 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724452 ave 724452 max 724452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724452 Ave neighs/atom = 503.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 9.0287588918527550419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 9.0287588918527550419 z final -29.910522095206417248 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 9.0287588918527550419 z final -29.910522095206417248 29.910522095206417248 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 9.0287588918527550419 z final -29.910522095206417248 29.910522095206417248 xy final 0.047230888071312898679 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 9.0287588918527550419 z final -29.910522095206417248 29.910522095206417248 xy final 0.047230888071312898679 xz final -0.21085780350329105803 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8219191878277998242 7.8219191878277998242 y final -9.0287588918527550419 9.0287588918527550419 z final -29.910522095206417248 29.910522095206417248 xy final 0.047230888071312898679 xz final -0.21085780350329105803 yz final 0.50466525747794621637 remap Changing box ... triclinic box = (-7.8219192 -9.0264921 -29.903013) to (7.8219192 9.0264921 29.903013) with tilt (0.04721903 -0.21080486 0.50453855) triclinic box = (-7.8219192 -9.0287589 -29.903013) to (7.8219192 9.0287589 29.903013) with tilt (0.04721903 -0.21080486 0.50453855) triclinic box = (-7.8219192 -9.0287589 -29.910522) to (7.8219192 9.0287589 29.910522) with tilt (0.04721903 -0.21080486 0.50453855) triclinic box = (-7.8219192 -9.0287589 -29.910522) to (7.8219192 9.0287589 29.910522) with tilt (0.047230888 -0.21080486 0.50453855) triclinic box = (-7.8219192 -9.0287589 -29.910522) to (7.8219192 9.0287589 29.910522) with tilt (0.047230888 -0.2108578 0.50453855) triclinic box = (-7.8219192 -9.0287589 -29.910522) to (7.8219192 9.0287589 29.910522) with tilt (0.047230888 -0.2108578 0.50466526) 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) = 0.2897639 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031934466 estimated relative force accuracy = 9.6169695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.24389356 -7.1057215 -31719.113 -25835.06 28132.076 -2824.9202 -2325.7467 1138.11 -163.86183 -31304.33 -25497.222 27764.2 -2787.9795 -2295.3335 1123.2272 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723948 ave 723948 max 723948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723948 Ave neighs/atom = 502.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 9.0310257155765452097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 9.0310257155765452097 z final -29.918031641301119805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 9.0310257155765452097 z final -29.918031641301119805 29.918031641301119805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 9.0310257155765452097 z final -29.918031641301119805 29.918031641301119805 xy final 0.047242746190336575018 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 9.0310257155765452097 z final -29.918031641301119805 29.918031641301119805 xy final 0.047242746190336575018 xz final -0.21091074294680178802 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8238830138855020024 7.8238830138855020024 y final -9.0310257155765452097 9.0310257155765452097 z final -29.918031641301119805 29.918031641301119805 xy final 0.047242746190336575018 xz final -0.21091074294680178802 yz final 0.50479196228775746746 remap Changing box ... triclinic box = (-7.823883 -9.0287589 -29.910522) to (7.823883 9.0287589 29.910522) with tilt (0.047230888 -0.2108578 0.50466526) triclinic box = (-7.823883 -9.0310257 -29.910522) to (7.823883 9.0310257 29.910522) with tilt (0.047230888 -0.2108578 0.50466526) triclinic box = (-7.823883 -9.0310257 -29.918032) to (7.823883 9.0310257 29.918032) with tilt (0.047230888 -0.2108578 0.50466526) triclinic box = (-7.823883 -9.0310257 -29.918032) to (7.823883 9.0310257 29.918032) with tilt (0.047242746 -0.2108578 0.50466526) triclinic box = (-7.823883 -9.0310257 -29.918032) to (7.823883 9.0310257 29.918032) with tilt (0.047242746 -0.21091074 0.50466526) triclinic box = (-7.823883 -9.0310257 -29.918032) to (7.823883 9.0310257 29.918032) with tilt (0.047242746 -0.21091074 0.50479196) 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) = 0.28975068 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031957403 estimated relative force accuracy = 9.6238771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.2296631 -7.1056613 -33546.522 -27705.032 26464.468 -2792.1577 -2289.576 1073.0746 -163.86044 -33107.843 -27342.741 26118.399 -2755.6454 -2259.6359 1059.0423 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723468 ave 723468 max 723468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723468 Ave neighs/atom = 502.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 9.0332925393003336012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 9.0332925393003336012 z final -29.925541187395822362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 9.0332925393003336012 z final -29.925541187395822362 29.925541187395822362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 9.0332925393003336012 z final -29.925541187395822362 29.925541187395822362 xy final 0.047254604309360251357 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 9.0332925393003336012 z final -29.925541187395822362 29.925541187395822362 xy final 0.047254604309360251357 xz final -0.21096368239031254577 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8258468399432041807 7.8258468399432041807 y final -9.0332925393003336012 9.0332925393003336012 z final -29.925541187395822362 29.925541187395822362 xy final 0.047254604309360251357 xz final -0.21096368239031254577 yz final 0.50491866709756860754 remap Changing box ... triclinic box = (-7.8258468 -9.0310257 -29.918032) to (7.8258468 9.0310257 29.918032) with tilt (0.047242746 -0.21091074 0.50479196) triclinic box = (-7.8258468 -9.0332925 -29.918032) to (7.8258468 9.0332925 29.918032) with tilt (0.047242746 -0.21091074 0.50479196) triclinic box = (-7.8258468 -9.0332925 -29.925541) to (7.8258468 9.0332925 29.925541) with tilt (0.047242746 -0.21091074 0.50479196) triclinic box = (-7.8258468 -9.0332925 -29.925541) to (7.8258468 9.0332925 29.925541) with tilt (0.047254604 -0.21091074 0.50479196) triclinic box = (-7.8258468 -9.0332925 -29.925541) to (7.8258468 9.0332925 29.925541) with tilt (0.047254604 -0.21096368 0.50479196) triclinic box = (-7.8258468 -9.0332925 -29.925541) to (7.8258468 9.0332925 29.925541) with tilt (0.047254604 -0.21096368 0.50491867) 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) = 0.28973746 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031980354 estimated relative force accuracy = 9.6307885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.21543589 -7.1055914 -35372.115 -29573.265 24798.618 -2759.2668 -2253.466 1007.9586 -163.85883 -34909.564 -29186.543 24474.333 -2723.1846 -2223.998 994.7778 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722892 ave 722892 max 722892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722892 Ave neighs/atom = 502.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 9.035559363024123769 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 9.035559363024123769 z final -29.933050733490528472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 9.035559363024123769 z final -29.933050733490528472 29.933050733490528472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 9.035559363024123769 z final -29.933050733490528472 29.933050733490528472 xy final 0.047266462428383934635 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 9.035559363024123769 z final -29.933050733490528472 29.933050733490528472 xy final 0.047266462428383934635 xz final -0.21101662183382330351 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8278106660009063589 7.8278106660009063589 y final -9.035559363024123769 9.035559363024123769 z final -29.933050733490528472 29.933050733490528472 xy final 0.047266462428383934635 xz final -0.21101662183382330351 yz final 0.50504537190737985863 remap Changing box ... triclinic box = (-7.8278107 -9.0332925 -29.925541) to (7.8278107 9.0332925 29.925541) with tilt (0.047254604 -0.21096368 0.50491867) triclinic box = (-7.8278107 -9.0355594 -29.925541) to (7.8278107 9.0355594 29.925541) with tilt (0.047254604 -0.21096368 0.50491867) triclinic box = (-7.8278107 -9.0355594 -29.933051) to (7.8278107 9.0355594 29.933051) with tilt (0.047254604 -0.21096368 0.50491867) triclinic box = (-7.8278107 -9.0355594 -29.933051) to (7.8278107 9.0355594 29.933051) with tilt (0.047266462 -0.21096368 0.50491867) triclinic box = (-7.8278107 -9.0355594 -29.933051) to (7.8278107 9.0355594 29.933051) with tilt (0.047266462 -0.21101662 0.50491867) triclinic box = (-7.8278107 -9.0355594 -29.933051) to (7.8278107 9.0355594 29.933051) with tilt (0.047266462 -0.21101662 0.50504537) 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) = 0.28972425 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032003316 estimated relative force accuracy = 9.6377037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.20120488 -7.1055111 -37195.859 -31439.555 23134.388 -2726.2254 -2217.6069 943.2011 -163.85698 -36709.459 -31028.428 22831.866 -2690.5752 -2188.6078 930.86711 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722388 ave 722388 max 722388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722388 Ave neighs/atom = 501.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 9.0378261867479139369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 9.0378261867479139369 z final -29.940560279585234582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 9.0378261867479139369 z final -29.940560279585234582 29.940560279585234582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 9.0378261867479139369 z final -29.940560279585234582 29.940560279585234582 xy final 0.047278320547407610974 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 9.0378261867479139369 z final -29.940560279585234582 29.940560279585234582 xy final 0.047278320547407610974 xz final -0.2110695612773340335 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8297744920586085371 7.8297744920586085371 y final -9.0378261867479139369 9.0378261867479139369 z final -29.940560279585234582 29.940560279585234582 xy final 0.047278320547407610974 xz final -0.2110695612773340335 yz final 0.50517207671719099871 remap Changing box ... triclinic box = (-7.8297745 -9.0355594 -29.933051) to (7.8297745 9.0355594 29.933051) with tilt (0.047266462 -0.21101662 0.50504537) triclinic box = (-7.8297745 -9.0378262 -29.933051) to (7.8297745 9.0378262 29.933051) with tilt (0.047266462 -0.21101662 0.50504537) triclinic box = (-7.8297745 -9.0378262 -29.94056) to (7.8297745 9.0378262 29.94056) with tilt (0.047266462 -0.21101662 0.50504537) triclinic box = (-7.8297745 -9.0378262 -29.94056) to (7.8297745 9.0378262 29.94056) with tilt (0.047278321 -0.21101662 0.50504537) triclinic box = (-7.8297745 -9.0378262 -29.94056) to (7.8297745 9.0378262 29.94056) with tilt (0.047278321 -0.21106956 0.50504537) triclinic box = (-7.8297745 -9.0378262 -29.94056) to (7.8297745 9.0378262 29.94056) with tilt (0.047278321 -0.21106956 0.50517208) 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) = 0.28971103 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032026292 estimated relative force accuracy = 9.6446226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 10294 0.18697124 -7.105422 -39018.263 -33304.239 21471.651 -2693.3977 -2181.7444 878.27757 -163.85492 -38508.032 -32868.729 21190.871 -2658.1768 -2153.2143 866.79256 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721356 ave 721356 max 721356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721356 Ave neighs/atom = 500.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 9.0400930104717023283 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 9.0400930104717023283 z final -29.948069825679937139 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 9.0400930104717023283 z final -29.948069825679937139 29.948069825679937139 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 9.0400930104717023283 z final -29.948069825679937139 29.948069825679937139 xy final 0.047290178666431294252 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 9.0400930104717023283 z final -29.948069825679937139 29.948069825679937139 xy final 0.047290178666431294252 xz final -0.21112250072084476349 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8317383181163107153 7.8317383181163107153 y final -9.0400930104717023283 9.0400930104717023283 z final -29.948069825679937139 29.948069825679937139 xy final 0.047290178666431294252 xz final -0.21112250072084476349 yz final 0.50529878152700213878 remap Changing box ... triclinic box = (-7.8317383 -9.0378262 -29.94056) to (7.8317383 9.0378262 29.94056) with tilt (0.047278321 -0.21106956 0.50517208) triclinic box = (-7.8317383 -9.040093 -29.94056) to (7.8317383 9.040093 29.94056) with tilt (0.047278321 -0.21106956 0.50517208) triclinic box = (-7.8317383 -9.040093 -29.94807) to (7.8317383 9.040093 29.94807) with tilt (0.047278321 -0.21106956 0.50517208) triclinic box = (-7.8317383 -9.040093 -29.94807) to (7.8317383 9.040093 29.94807) with tilt (0.047290179 -0.21106956 0.50517208) triclinic box = (-7.8317383 -9.040093 -29.94807) to (7.8317383 9.040093 29.94807) with tilt (0.047290179 -0.2111225 0.50517208) triclinic box = (-7.8317383 -9.040093 -29.94807) to (7.8317383 9.040093 29.94807) with tilt (0.047290179 -0.2111225 0.50529878) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969782 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003204928 estimated relative force accuracy = 9.6515454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.17273666 -7.1053228 -40838.438 -35167.208 19810.65 -2660.5028 -2145.9663 813.39664 -163.85264 -40304.404 -34707.336 19551.592 -2625.7121 -2117.904 802.76007 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720804 ave 720804 max 720804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720804 Ave neighs/atom = 500.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 9.0423598341954907198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 9.0423598341954907198 z final -29.955579371774639696 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 9.0423598341954907198 z final -29.955579371774639696 29.955579371774639696 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 9.0423598341954907198 z final -29.955579371774639696 29.955579371774639696 xy final 0.047302036785454970591 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 9.0423598341954907198 z final -29.955579371774639696 29.955579371774639696 xy final 0.047302036785454970591 xz final -0.21117544016435549348 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8337021441740128935 7.8337021441740128935 y final -9.0423598341954907198 9.0423598341954907198 z final -29.955579371774639696 29.955579371774639696 xy final 0.047302036785454970591 xz final -0.21117544016435549348 yz final 0.50542548633681338988 remap Changing box ... triclinic box = (-7.8337021 -9.040093 -29.94807) to (7.8337021 9.040093 29.94807) with tilt (0.047290179 -0.2111225 0.50529878) triclinic box = (-7.8337021 -9.0423598 -29.94807) to (7.8337021 9.0423598 29.94807) with tilt (0.047290179 -0.2111225 0.50529878) triclinic box = (-7.8337021 -9.0423598 -29.955579) to (7.8337021 9.0423598 29.955579) with tilt (0.047290179 -0.2111225 0.50529878) triclinic box = (-7.8337021 -9.0423598 -29.955579) to (7.8337021 9.0423598 29.955579) with tilt (0.047302037 -0.2111225 0.50529878) triclinic box = (-7.8337021 -9.0423598 -29.955579) to (7.8337021 9.0423598 29.955579) with tilt (0.047302037 -0.21117544 0.50529878) triclinic box = (-7.8337021 -9.0423598 -29.955579) to (7.8337021 9.0423598 29.955579) with tilt (0.047302037 -0.21117544 0.50542549) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968461 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003207228 estimated relative force accuracy = 9.6584719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.15850062 -7.1052142 -42657.409 -37028.354 18151.153 -2627.6909 -2110.1195 748.57578 -163.85013 -42099.59 -36544.144 17913.795 -2593.3293 -2082.5261 738.78685 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720324 ave 720324 max 720324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720324 Ave neighs/atom = 500.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 9.0446266579192808877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 9.0446266579192808877 z final -29.963088917869345806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 9.0446266579192808877 z final -29.963088917869345806 29.963088917869345806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 9.0446266579192808877 z final -29.963088917869345806 29.963088917869345806 xy final 0.047313894904478653869 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 9.0446266579192808877 z final -29.963088917869345806 29.963088917869345806 xy final 0.047313894904478653869 xz final -0.21122837960786627898 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8356659702317150717 7.8356659702317150717 y final -9.0446266579192808877 9.0446266579192808877 z final -29.963088917869345806 29.963088917869345806 xy final 0.047313894904478653869 xz final -0.21122837960786627898 yz final 0.50555219114662452995 remap Changing box ... triclinic box = (-7.835666 -9.0423598 -29.955579) to (7.835666 9.0423598 29.955579) with tilt (0.047302037 -0.21117544 0.50542549) triclinic box = (-7.835666 -9.0446267 -29.955579) to (7.835666 9.0446267 29.955579) with tilt (0.047302037 -0.21117544 0.50542549) triclinic box = (-7.835666 -9.0446267 -29.963089) to (7.835666 9.0446267 29.963089) with tilt (0.047302037 -0.21117544 0.50542549) triclinic box = (-7.835666 -9.0446267 -29.963089) to (7.835666 9.0446267 29.963089) with tilt (0.047313895 -0.21117544 0.50542549) triclinic box = (-7.835666 -9.0446267 -29.963089) to (7.835666 9.0446267 29.963089) with tilt (0.047313895 -0.21122838 0.50542549) triclinic box = (-7.835666 -9.0446267 -29.963089) to (7.835666 9.0446267 29.963089) with tilt (0.047313895 -0.21122838 0.50555219) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967141 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032095293 estimated relative force accuracy = 9.6654022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.14426226 -7.1050954 -44474.52 -38887.55 16493.339 -2594.927 -2074.2969 683.83299 -163.84739 -43892.939 -38379.028 16277.66 -2560.9938 -2047.1719 674.89069 Loop time of 5.1e-07 on 1 procs for 0 steps with 1440 atoms 392.2% 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 | | 5.1e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719484 ave 719484 max 719484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719484 Ave neighs/atom = 499.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 9.0468934816430710555 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 9.0468934816430710555 z final -29.970598463964048364 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 9.0468934816430710555 z final -29.970598463964048364 29.970598463964048364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 9.0468934816430710555 z final -29.970598463964048364 29.970598463964048364 xy final 0.047325753023502330208 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 9.0468934816430710555 z final -29.970598463964048364 29.970598463964048364 xy final 0.047325753023502330208 xz final -0.21128131905137700897 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.83762979628941725 7.83762979628941725 y final -9.0468934816430710555 9.0468934816430710555 z final -29.970598463964048364 29.970598463964048364 xy final 0.047325753023502330208 xz final -0.21128131905137700897 yz final 0.50567889595643578105 remap Changing box ... triclinic box = (-7.8376298 -9.0446267 -29.963089) to (7.8376298 9.0446267 29.963089) with tilt (0.047313895 -0.21122838 0.50555219) triclinic box = (-7.8376298 -9.0468935 -29.963089) to (7.8376298 9.0468935 29.963089) with tilt (0.047313895 -0.21122838 0.50555219) triclinic box = (-7.8376298 -9.0468935 -29.970598) to (7.8376298 9.0468935 29.970598) with tilt (0.047313895 -0.21122838 0.50555219) triclinic box = (-7.8376298 -9.0468935 -29.970598) to (7.8376298 9.0468935 29.970598) with tilt (0.047325753 -0.21122838 0.50555219) triclinic box = (-7.8376298 -9.0468935 -29.970598) to (7.8376298 9.0468935 29.970598) with tilt (0.047325753 -0.21128132 0.50555219) triclinic box = (-7.8376298 -9.0468935 -29.970598) to (7.8376298 9.0468935 29.970598) with tilt (0.047325753 -0.21128132 0.5056789) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896582 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032118318 estimated relative force accuracy = 9.6723362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.13002231 -7.1049662 -46289.947 -40745.129 14837.058 -2562.2154 -2038.5683 619.08443 -163.84441 -45684.626 -40212.316 14643.037 -2528.71 -2011.9105 610.98883 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719028 ave 719028 max 719028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719028 Ave neighs/atom = 499.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 9.049160305366859447 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 9.049160305366859447 z final -29.978108010058754473 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 9.049160305366859447 z final -29.978108010058754473 29.978108010058754473 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 9.049160305366859447 z final -29.978108010058754473 29.978108010058754473 xy final 0.047337611142526006547 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 9.049160305366859447 z final -29.978108010058754473 29.978108010058754473 xy final 0.047337611142526006547 xz final -0.21133425849488773896 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8395936223471194282 7.8395936223471194282 y final -9.049160305366859447 9.049160305366859447 z final -29.978108010058754473 29.978108010058754473 xy final 0.047337611142526006547 xz final -0.21133425849488773896 yz final 0.50580560076624692112 remap Changing box ... triclinic box = (-7.8395936 -9.0468935 -29.970598) to (7.8395936 9.0468935 29.970598) with tilt (0.047325753 -0.21128132 0.5056789) triclinic box = (-7.8395936 -9.0491603 -29.970598) to (7.8395936 9.0491603 29.970598) with tilt (0.047325753 -0.21128132 0.5056789) triclinic box = (-7.8395936 -9.0491603 -29.978108) to (7.8395936 9.0491603 29.978108) with tilt (0.047325753 -0.21128132 0.5056789) triclinic box = (-7.8395936 -9.0491603 -29.978108) to (7.8395936 9.0491603 29.978108) with tilt (0.047337611 -0.21128132 0.5056789) triclinic box = (-7.8395936 -9.0491603 -29.978108) to (7.8395936 9.0491603 29.978108) with tilt (0.047337611 -0.21133426 0.5056789) triclinic box = (-7.8395936 -9.0491603 -29.978108) to (7.8395936 9.0491603 29.978108) with tilt (0.047337611 -0.21133426 0.5058056) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289645 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032141356 estimated relative force accuracy = 9.679274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.11578335 -7.1048278 -48103.521 -42600.793 13182.626 -2529.4982 -2002.9156 554.43496 -163.84122 -47474.484 -42043.714 13010.24 -2496.4206 -1976.724 547.18476 Loop time of 4.41e-07 on 1 procs for 0 steps with 1440 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718452 ave 718452 max 718452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718452 Ave neighs/atom = 498.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 9.0514271290906478384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 9.0514271290906478384 z final -29.985617556153457031 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 9.0514271290906478384 z final -29.985617556153457031 29.985617556153457031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 9.0514271290906478384 z final -29.985617556153457031 29.985617556153457031 xy final 0.047349469261549682886 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 9.0514271290906478384 z final -29.985617556153457031 29.985617556153457031 xy final 0.047349469261549682886 xz final -0.21138719793839846894 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8415574484048216064 7.8415574484048216064 y final -9.0514271290906478384 9.0514271290906478384 z final -29.985617556153457031 29.985617556153457031 xy final 0.047349469261549682886 xz final -0.21138719793839846894 yz final 0.50593230557605806119 remap Changing box ... triclinic box = (-7.8415574 -9.0491603 -29.978108) to (7.8415574 9.0491603 29.978108) with tilt (0.047337611 -0.21133426 0.5058056) triclinic box = (-7.8415574 -9.0514271 -29.978108) to (7.8415574 9.0514271 29.978108) with tilt (0.047337611 -0.21133426 0.5058056) triclinic box = (-7.8415574 -9.0514271 -29.985618) to (7.8415574 9.0514271 29.985618) with tilt (0.047337611 -0.21133426 0.5058056) triclinic box = (-7.8415574 -9.0514271 -29.985618) to (7.8415574 9.0514271 29.985618) with tilt (0.047349469 -0.21133426 0.5058056) triclinic box = (-7.8415574 -9.0514271 -29.985618) to (7.8415574 9.0514271 29.985618) with tilt (0.047349469 -0.2113872 0.5058056) triclinic box = (-7.8415574 -9.0514271 -29.985618) to (7.8415574 9.0514271 29.985618) with tilt (0.047349469 -0.2113872 0.50593231) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896318 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032164407 estimated relative force accuracy = 9.6862156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.10154031 -7.104679 -49915.357 -44454.478 11529.944 -2496.8784 -1967.163 489.69611 -163.83779 -49262.628 -43873.158 11379.17 -2464.2274 -1941.439 483.29249 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717996 ave 717996 max 717996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717996 Ave neighs/atom = 498.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 9.0536939528144380063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 9.0536939528144380063 z final -29.993127102248163141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 9.0536939528144380063 z final -29.993127102248163141 29.993127102248163141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 9.0536939528144380063 z final -29.993127102248163141 29.993127102248163141 xy final 0.047361327380573366164 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 9.0536939528144380063 z final -29.993127102248163141 29.993127102248163141 xy final 0.047361327380573366164 xz final -0.21144013738190925444 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8435212744625237846 7.8435212744625237846 y final -9.0536939528144380063 9.0536939528144380063 z final -29.993127102248163141 29.993127102248163141 xy final 0.047361327380573366164 xz final -0.21144013738190925444 yz final 0.50605901038586931229 remap Changing box ... triclinic box = (-7.8435213 -9.0514271 -29.985618) to (7.8435213 9.0514271 29.985618) with tilt (0.047349469 -0.2113872 0.50593231) triclinic box = (-7.8435213 -9.053694 -29.985618) to (7.8435213 9.053694 29.985618) with tilt (0.047349469 -0.2113872 0.50593231) triclinic box = (-7.8435213 -9.053694 -29.993127) to (7.8435213 9.053694 29.993127) with tilt (0.047349469 -0.2113872 0.50593231) triclinic box = (-7.8435213 -9.053694 -29.993127) to (7.8435213 9.053694 29.993127) with tilt (0.047361327 -0.2113872 0.50593231) triclinic box = (-7.8435213 -9.053694 -29.993127) to (7.8435213 9.053694 29.993127) with tilt (0.047361327 -0.21144014 0.50593231) triclinic box = (-7.8435213 -9.053694 -29.993127) to (7.8435213 9.053694 29.993127) with tilt (0.047361327 -0.21144014 0.50605901) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896186 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003218747 estimated relative force accuracy = 9.693161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.087298009 -7.1045205 -51725.374 -46306.505 9878.8227 -2464.2046 -1931.5829 425.18315 -163.83414 -51048.975 -45700.967 9749.64 -2431.9809 -1906.3241 419.62314 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717600 ave 717600 max 717600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717600 Ave neighs/atom = 498.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 9.0559607765382281741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 9.0559607765382281741 z final -30.000636648342865698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 9.0559607765382281741 z final -30.000636648342865698 30.000636648342865698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 9.0559607765382281741 z final -30.000636648342865698 30.000636648342865698 xy final 0.047373185499597042503 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 9.0559607765382281741 z final -30.000636648342865698 30.000636648342865698 xy final 0.047373185499597042503 xz final -0.21149307682541998443 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8454851005202259628 7.8454851005202259628 y final -9.0559607765382281741 9.0559607765382281741 z final -30.000636648342865698 30.000636648342865698 xy final 0.047373185499597042503 xz final -0.21149307682541998443 yz final 0.50618571519568045236 remap Changing box ... triclinic box = (-7.8454851 -9.053694 -29.993127) to (7.8454851 9.053694 29.993127) with tilt (0.047361327 -0.21144014 0.50605901) triclinic box = (-7.8454851 -9.0559608 -29.993127) to (7.8454851 9.0559608 29.993127) with tilt (0.047361327 -0.21144014 0.50605901) triclinic box = (-7.8454851 -9.0559608 -30.000637) to (7.8454851 9.0559608 30.000637) with tilt (0.047361327 -0.21144014 0.50605901) triclinic box = (-7.8454851 -9.0559608 -30.000637) to (7.8454851 9.0559608 30.000637) with tilt (0.047373185 -0.21144014 0.50605901) triclinic box = (-7.8454851 -9.0559608 -30.000637) to (7.8454851 9.0559608 30.000637) with tilt (0.047373185 -0.21149308 0.50605901) triclinic box = (-7.8454851 -9.0559608 -30.000637) to (7.8454851 9.0559608 30.000637) with tilt (0.047373185 -0.21149308 0.50618572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960541 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032210546 estimated relative force accuracy = 9.7001102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.073051783 -7.1043526 -53533.694 -48156.958 8229.1877 -2431.5792 -1895.9904 360.73535 -163.83026 -52833.649 -47527.223 8121.5768 -2399.7821 -1871.1971 356.01811 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717240 ave 717240 max 717240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717240 Ave neighs/atom = 498.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 9.0582276002620165656 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 9.0582276002620165656 z final -30.008146194437568255 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 9.0582276002620165656 z final -30.008146194437568255 30.008146194437568255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 9.0582276002620165656 z final -30.008146194437568255 30.008146194437568255 xy final 0.04738504361862072578 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 9.0582276002620165656 z final -30.008146194437568255 30.008146194437568255 xy final 0.04738504361862072578 xz final -0.21154601626893071442 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8474489265779281411 7.8474489265779281411 y final -9.0582276002620165656 9.0582276002620165656 z final -30.008146194437568255 30.008146194437568255 xy final 0.04738504361862072578 xz final -0.21154601626893071442 yz final 0.50631242000549159243 remap Changing box ... triclinic box = (-7.8474489 -9.0559608 -30.000637) to (7.8474489 9.0559608 30.000637) with tilt (0.047373185 -0.21149308 0.50618572) triclinic box = (-7.8474489 -9.0582276 -30.000637) to (7.8474489 9.0582276 30.000637) with tilt (0.047373185 -0.21149308 0.50618572) triclinic box = (-7.8474489 -9.0582276 -30.008146) to (7.8474489 9.0582276 30.008146) with tilt (0.047373185 -0.21149308 0.50618572) triclinic box = (-7.8474489 -9.0582276 -30.008146) to (7.8474489 9.0582276 30.008146) with tilt (0.047385044 -0.21149308 0.50618572) triclinic box = (-7.8474489 -9.0582276 -30.008146) to (7.8474489 9.0582276 30.008146) with tilt (0.047385044 -0.21154602 0.50618572) triclinic box = (-7.8474489 -9.0582276 -30.008146) to (7.8474489 9.0582276 30.008146) with tilt (0.047385044 -0.21154602 0.50631242) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959221 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032233634 estimated relative force accuracy = 9.7070631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.058801821 -7.1041742 -55340.116 -50005.276 6581.3613 -2398.9792 -1860.3363 296.41514 -163.82615 -54616.448 -49351.371 6495.2986 -2367.6084 -1836.0092 292.539 Loop time of 4.8e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12770 ave 12770 max 12770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716796 ave 716796 max 716796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716796 Ave neighs/atom = 497.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 9.0604944239858049571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 9.0604944239858049571 z final -30.015655740532270812 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 9.0604944239858049571 z final -30.015655740532270812 30.015655740532270812 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 9.0604944239858049571 z final -30.015655740532270812 30.015655740532270812 xy final 0.047396901737644402119 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 9.0604944239858049571 z final -30.015655740532270812 30.015655740532270812 xy final 0.047396901737644402119 xz final -0.21159895571244144441 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8494127526356303193 7.8494127526356303193 y final -9.0604944239858049571 9.0604944239858049571 z final -30.015655740532270812 30.015655740532270812 xy final 0.047396901737644402119 xz final -0.21159895571244144441 yz final 0.50643912481530284353 remap Changing box ... triclinic box = (-7.8494128 -9.0582276 -30.008146) to (7.8494128 9.0582276 30.008146) with tilt (0.047385044 -0.21154602 0.50631242) triclinic box = (-7.8494128 -9.0604944 -30.008146) to (7.8494128 9.0604944 30.008146) with tilt (0.047385044 -0.21154602 0.50631242) triclinic box = (-7.8494128 -9.0604944 -30.015656) to (7.8494128 9.0604944 30.015656) with tilt (0.047385044 -0.21154602 0.50631242) triclinic box = (-7.8494128 -9.0604944 -30.015656) to (7.8494128 9.0604944 30.015656) with tilt (0.047396902 -0.21154602 0.50631242) triclinic box = (-7.8494128 -9.0604944 -30.015656) to (7.8494128 9.0604944 30.015656) with tilt (0.047396902 -0.21159896 0.50631242) triclinic box = (-7.8494128 -9.0604944 -30.015656) to (7.8494128 9.0604944 30.015656) with tilt (0.047396902 -0.21159896 0.50643912) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28957902 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032256735 estimated relative force accuracy = 9.7140198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.044552656 -7.1039863 -57144.978 -51852.051 4934.9781 -2366.4179 -1824.7986 232.06682 -163.82182 -56397.709 -51173.995 4870.4447 -2335.4728 -1800.9362 229.03214 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716076 ave 716076 max 716076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716076 Ave neighs/atom = 497.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 9.0627612477095951249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 9.0627612477095951249 z final -30.023165286626980475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 9.0627612477095951249 z final -30.023165286626980475 30.023165286626980475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 9.0627612477095951249 z final -30.023165286626980475 30.023165286626980475 xy final 0.047408759856668085397 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 9.0627612477095951249 z final -30.023165286626980475 30.023165286626980475 xy final 0.047408759856668085397 xz final -0.21165189515595220215 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8513765786933324975 7.8513765786933324975 y final -9.0627612477095951249 9.0627612477095951249 z final -30.023165286626980475 30.023165286626980475 xy final 0.047408759856668085397 xz final -0.21165189515595220215 yz final 0.5065658296251139836 remap Changing box ... triclinic box = (-7.8513766 -9.0604944 -30.015656) to (7.8513766 9.0604944 30.015656) with tilt (0.047396902 -0.21159896 0.50643912) triclinic box = (-7.8513766 -9.0627612 -30.015656) to (7.8513766 9.0627612 30.015656) with tilt (0.047396902 -0.21159896 0.50643912) triclinic box = (-7.8513766 -9.0627612 -30.023165) to (7.8513766 9.0627612 30.023165) with tilt (0.047396902 -0.21159896 0.50643912) triclinic box = (-7.8513766 -9.0627612 -30.023165) to (7.8513766 9.0627612 30.023165) with tilt (0.04740876 -0.21159896 0.50643912) triclinic box = (-7.8513766 -9.0627612 -30.023165) to (7.8513766 9.0627612 30.023165) with tilt (0.04740876 -0.2116519 0.50643912) triclinic box = (-7.8513766 -9.0627612 -30.023165) to (7.8513766 9.0627612 30.023165) with tilt (0.04740876 -0.2116519 0.50656583) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28956583 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032279848 estimated relative force accuracy = 9.7209803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.030305555 -7.1037886 -58947.995 -53696.981 3290.3847 -2333.8732 -1789.1442 167.83917 -163.81726 -58177.148 -52994.8 3247.3572 -2303.3538 -1765.748 165.64438 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715020 ave 715020 max 715020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715020 Ave neighs/atom = 496.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 9.0650280714333852927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 9.0650280714333852927 z final -30.030674832721683032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 9.0650280714333852927 z final -30.030674832721683032 30.030674832721683032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 9.0650280714333852927 z final -30.030674832721683032 30.030674832721683032 xy final 0.047420617975691761736 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 9.0650280714333852927 z final -30.030674832721683032 30.030674832721683032 xy final 0.047420617975691761736 xz final -0.2117048345994629599 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8533404047510346757 7.8533404047510346757 y final -9.0650280714333852927 9.0650280714333852927 z final -30.030674832721683032 30.030674832721683032 xy final 0.047420617975691761736 xz final -0.2117048345994629599 yz final 0.5066925344349252347 remap Changing box ... triclinic box = (-7.8533404 -9.0627612 -30.023165) to (7.8533404 9.0627612 30.023165) with tilt (0.04740876 -0.2116519 0.50656583) triclinic box = (-7.8533404 -9.0650281 -30.023165) to (7.8533404 9.0650281 30.023165) with tilt (0.04740876 -0.2116519 0.50656583) triclinic box = (-7.8533404 -9.0650281 -30.030675) to (7.8533404 9.0650281 30.030675) with tilt (0.04740876 -0.2116519 0.50656583) triclinic box = (-7.8533404 -9.0650281 -30.030675) to (7.8533404 9.0650281 30.030675) with tilt (0.047420618 -0.2116519 0.50656583) triclinic box = (-7.8533404 -9.0650281 -30.030675) to (7.8533404 9.0650281 30.030675) with tilt (0.047420618 -0.21170483 0.50656583) triclinic box = (-7.8533404 -9.0650281 -30.030675) to (7.8533404 9.0650281 30.030675) with tilt (0.047420618 -0.21170483 0.50669253) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28955264 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032302974 estimated relative force accuracy = 9.7279446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.016053749 -7.1035806 -60749.231 -55540.057 1647.4278 -2301.4427 -1753.7289 103.6615 -163.81246 -59954.829 -54813.774 1625.8848 -2271.3473 -1730.7959 102.30595 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714468 ave 714468 max 714468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714468 Ave neighs/atom = 496.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 9.0672948951571736842 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 9.0672948951571736842 z final -30.038184378816385589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 9.0672948951571736842 z final -30.038184378816385589 30.038184378816385589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 9.0672948951571736842 z final -30.038184378816385589 30.038184378816385589 xy final 0.047432476094715438075 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 9.0672948951571736842 z final -30.038184378816385589 30.038184378816385589 xy final 0.047432476094715438075 xz final -0.21175777404297368989 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8553042308087368539 7.8553042308087368539 y final -9.0672948951571736842 9.0672948951571736842 z final -30.038184378816385589 30.038184378816385589 xy final 0.047432476094715438075 xz final -0.21175777404297368989 yz final 0.50681923924473637477 remap Changing box ... triclinic box = (-7.8553042 -9.0650281 -30.030675) to (7.8553042 9.0650281 30.030675) with tilt (0.047420618 -0.21170483 0.50669253) triclinic box = (-7.8553042 -9.0672949 -30.030675) to (7.8553042 9.0672949 30.030675) with tilt (0.047420618 -0.21170483 0.50669253) triclinic box = (-7.8553042 -9.0672949 -30.038184) to (7.8553042 9.0672949 30.038184) with tilt (0.047420618 -0.21170483 0.50669253) triclinic box = (-7.8553042 -9.0672949 -30.038184) to (7.8553042 9.0672949 30.038184) with tilt (0.047432476 -0.21170483 0.50669253) triclinic box = (-7.8553042 -9.0672949 -30.038184) to (7.8553042 9.0672949 30.038184) with tilt (0.047432476 -0.21175777 0.50669253) triclinic box = (-7.8553042 -9.0672949 -30.038184) to (7.8553042 9.0672949 30.038184) with tilt (0.047432476 -0.21175777 0.50681924) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28953946 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032326112 estimated relative force accuracy = 9.7349127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.0020949425 -7.1033628 -62548.364 -57381.425 5.9792402 -2268.9968 -1718.2589 39.551435 -163.80744 -61730.436 -56631.063 5.9010513 -2239.3257 -1695.7897 39.034231 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713844 ave 713844 max 713844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713844 Ave neighs/atom = 495.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 9.069561718880963852 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 9.069561718880963852 z final -30.045693924911091699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 9.069561718880963852 z final -30.045693924911091699 30.045693924911091699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 9.069561718880963852 z final -30.045693924911091699 30.045693924911091699 xy final 0.047444334213739121353 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 9.069561718880963852 z final -30.045693924911091699 30.045693924911091699 xy final 0.047444334213739121353 xz final -0.21181071348648444763 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8572680568664399203 7.8572680568664399203 y final -9.069561718880963852 9.069561718880963852 z final -30.045693924911091699 30.045693924911091699 xy final 0.047444334213739121353 xz final -0.21181071348648444763 yz final 0.50694594405454762587 remap Changing box ... triclinic box = (-7.8572681 -9.0672949 -30.038184) to (7.8572681 9.0672949 30.038184) with tilt (0.047432476 -0.21175777 0.50681924) triclinic box = (-7.8572681 -9.0695617 -30.038184) to (7.8572681 9.0695617 30.038184) with tilt (0.047432476 -0.21175777 0.50681924) triclinic box = (-7.8572681 -9.0695617 -30.045694) to (7.8572681 9.0695617 30.045694) with tilt (0.047432476 -0.21175777 0.50681924) triclinic box = (-7.8572681 -9.0695617 -30.045694) to (7.8572681 9.0695617 30.045694) with tilt (0.047444334 -0.21175777 0.50681924) triclinic box = (-7.8572681 -9.0695617 -30.045694) to (7.8572681 9.0695617 30.045694) with tilt (0.047444334 -0.21181071 0.50681924) triclinic box = (-7.8572681 -9.0695617 -30.045694) to (7.8572681 9.0695617 30.045694) with tilt (0.047444334 -0.21181071 0.50694594) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28952627 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032349263 estimated relative force accuracy = 9.7418845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.016040286 -7.1031351 -64346.215 -59220.617 -1633.8894 -2236.3759 -1682.8426 -24.598441 -163.80219 -63504.777 -58446.204 -1612.5235 -2207.1314 -1660.8366 -24.276774 Loop time of 5.1e-07 on 1 procs for 0 steps with 1440 atoms 196.1% 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 | | 5.1e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12720 ave 12720 max 12720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713028 ave 713028 max 713028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713028 Ave neighs/atom = 495.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 9.0718285426047522435 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 9.0718285426047522435 z final -30.053203471005790703 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 9.0718285426047522435 z final -30.053203471005790703 30.053203471005790703 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 9.0718285426047522435 z final -30.053203471005790703 30.053203471005790703 xy final 0.047456192332762790753 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 9.0718285426047522435 z final -30.053203471005790703 30.053203471005790703 xy final 0.047456192332762790753 xz final -0.21186365292999517762 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8592318829241412104 7.8592318829241412104 y final -9.0718285426047522435 9.0718285426047522435 z final -30.053203471005790703 30.053203471005790703 xy final 0.047456192332762790753 xz final -0.21186365292999517762 yz final 0.50707264886435876594 remap Changing box ... triclinic box = (-7.8592319 -9.0695617 -30.045694) to (7.8592319 9.0695617 30.045694) with tilt (0.047444334 -0.21181071 0.50694594) triclinic box = (-7.8592319 -9.0718285 -30.045694) to (7.8592319 9.0718285 30.045694) with tilt (0.047444334 -0.21181071 0.50694594) triclinic box = (-7.8592319 -9.0718285 -30.053203) to (7.8592319 9.0718285 30.053203) with tilt (0.047444334 -0.21181071 0.50694594) triclinic box = (-7.8592319 -9.0718285 -30.053203) to (7.8592319 9.0718285 30.053203) with tilt (0.047456192 -0.21181071 0.50694594) triclinic box = (-7.8592319 -9.0718285 -30.053203) to (7.8592319 9.0718285 30.053203) with tilt (0.047456192 -0.21186365 0.50694594) triclinic box = (-7.8592319 -9.0718285 -30.053203) to (7.8592319 9.0718285 30.053203) with tilt (0.047456192 -0.21186365 0.50707265) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28951309 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032372427 estimated relative force accuracy = 9.7488601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.03028079 -7.1028977 -66142.209 -61058.454 -3272.0099 -2204.0736 -1647.3397 -88.71911 -163.79671 -65277.285 -60260.009 -3229.2227 -2175.2515 -1625.7979 -87.558954 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12720 ave 12720 max 12720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712152 ave 712152 max 712152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712152 Ave neighs/atom = 494.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 9.0740953663285424113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 9.0740953663285424113 z final -30.060713017100500366 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 9.0740953663285424113 z final -30.060713017100500366 30.060713017100500366 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 9.0740953663285424113 z final -30.060713017100500366 30.060713017100500366 xy final 0.047468050451786474031 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 9.0740953663285424113 z final -30.060713017100500366 30.060713017100500366 xy final 0.047468050451786474031 xz final -0.21191659237350593536 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8611957089818433886 7.8611957089818433886 y final -9.0740953663285424113 9.0740953663285424113 z final -30.060713017100500366 30.060713017100500366 xy final 0.047468050451786474031 xz final -0.21191659237350593536 yz final 0.50719935367416990601 remap Changing box ... triclinic box = (-7.8611957 -9.0718285 -30.053203) to (7.8611957 9.0718285 30.053203) with tilt (0.047456192 -0.21186365 0.50707265) triclinic box = (-7.8611957 -9.0740954 -30.053203) to (7.8611957 9.0740954 30.053203) with tilt (0.047456192 -0.21186365 0.50707265) triclinic box = (-7.8611957 -9.0740954 -30.060713) to (7.8611957 9.0740954 30.060713) with tilt (0.047456192 -0.21186365 0.50707265) triclinic box = (-7.8611957 -9.0740954 -30.060713) to (7.8611957 9.0740954 30.060713) with tilt (0.04746805 -0.21186365 0.50707265) triclinic box = (-7.8611957 -9.0740954 -30.060713) to (7.8611957 9.0740954 30.060713) with tilt (0.04746805 -0.21191659 0.50707265) triclinic box = (-7.8611957 -9.0740954 -30.060713) to (7.8611957 9.0740954 30.060713) with tilt (0.04746805 -0.21191659 0.50719935) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28949991 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032395603 estimated relative force accuracy = 9.7558395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.044519896 -7.1026497 -67936.539 -62894.136 -4908.3826 -2171.7763 -1611.9738 -152.51205 -163.791 -67048.151 -62071.686 -4844.197 -2143.3766 -1590.8945 -150.51769 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12700 ave 12700 max 12700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711720 ave 711720 max 711720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711720 Ave neighs/atom = 494.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 9.0763621900523290265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 9.0763621900523290265 z final -30.068222563195199371 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 9.0763621900523290265 z final -30.068222563195199371 30.068222563195199371 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 9.0763621900523290265 z final -30.068222563195199371 30.068222563195199371 xy final 0.04747990857081015037 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 9.0763621900523290265 z final -30.068222563195199371 30.068222563195199371 xy final 0.04747990857081015037 xz final -0.2119695318170166376 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8631595350395446786 7.8631595350395446786 y final -9.0763621900523290265 9.0763621900523290265 z final -30.068222563195199371 30.068222563195199371 xy final 0.04747990857081015037 xz final -0.2119695318170166376 yz final 0.50732605848398104609 remap Changing box ... triclinic box = (-7.8631595 -9.0740954 -30.060713) to (7.8631595 9.0740954 30.060713) with tilt (0.04746805 -0.21191659 0.50719935) triclinic box = (-7.8631595 -9.0763622 -30.060713) to (7.8631595 9.0763622 30.060713) with tilt (0.04746805 -0.21191659 0.50719935) triclinic box = (-7.8631595 -9.0763622 -30.068223) to (7.8631595 9.0763622 30.068223) with tilt (0.04746805 -0.21191659 0.50719935) triclinic box = (-7.8631595 -9.0763622 -30.068223) to (7.8631595 9.0763622 30.068223) with tilt (0.047479909 -0.21191659 0.50719935) triclinic box = (-7.8631595 -9.0763622 -30.068223) to (7.8631595 9.0763622 30.068223) with tilt (0.047479909 -0.21196953 0.50719935) triclinic box = (-7.8631595 -9.0763622 -30.068223) to (7.8631595 9.0763622 30.068223) with tilt (0.047479909 -0.21196953 0.50732606) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28948673 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032418791 estimated relative force accuracy = 9.7628227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.058761055 -7.1023922 -69729.113 -64728.194 -6543.3279 -2139.6105 -1576.7151 -216.42337 -163.78506 -68817.284 -63881.761 -6457.7625 -2111.6314 -1556.0968 -213.59326 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12700 ave 12700 max 12700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711192 ave 711192 max 711192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711192 Ave neighs/atom = 493.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 9.0786290137761191943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 9.0786290137761191943 z final -30.07573210928990548 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 9.0786290137761191943 z final -30.07573210928990548 30.07573210928990548 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 9.0786290137761191943 z final -30.07573210928990548 30.07573210928990548 xy final 0.047491766689833833648 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 9.0786290137761191943 z final -30.07573210928990548 30.07573210928990548 xy final 0.047491766689833833648 xz final -0.21202247126052739534 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.865123361097247745 7.865123361097247745 y final -9.0786290137761191943 9.0786290137761191943 z final -30.07573210928990548 30.07573210928990548 xy final 0.047491766689833833648 xz final -0.21202247126052739534 yz final 0.50745276329379229718 remap Changing box ... triclinic box = (-7.8651234 -9.0763622 -30.068223) to (7.8651234 9.0763622 30.068223) with tilt (0.047479909 -0.21196953 0.50732606) triclinic box = (-7.8651234 -9.078629 -30.068223) to (7.8651234 9.078629 30.068223) with tilt (0.047479909 -0.21196953 0.50732606) triclinic box = (-7.8651234 -9.078629 -30.075732) to (7.8651234 9.078629 30.075732) with tilt (0.047479909 -0.21196953 0.50732606) triclinic box = (-7.8651234 -9.078629 -30.075732) to (7.8651234 9.078629 30.075732) with tilt (0.047491767 -0.21196953 0.50732606) triclinic box = (-7.8651234 -9.078629 -30.075732) to (7.8651234 9.078629 30.075732) with tilt (0.047491767 -0.21202247 0.50732606) triclinic box = (-7.8651234 -9.078629 -30.075732) to (7.8651234 9.078629 30.075732) with tilt (0.047491767 -0.21202247 0.50745276) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28947356 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032441992 estimated relative force accuracy = 9.7698096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.073003172 -7.102125 -71519.966 -66560.261 -8176.6727 -2107.5784 -1541.4642 -280.33904 -163.77889 -70584.719 -65689.87 -8069.7485 -2080.0182 -1521.3069 -276.67312 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12700 ave 12700 max 12700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710592 ave 710592 max 710592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710592 Ave neighs/atom = 493.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 9.0808958374999093621 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 9.0808958374999093621 z final -30.08324165538461159 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 9.0808958374999093621 z final -30.08324165538461159 30.08324165538461159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 9.0808958374999093621 z final -30.08324165538461159 30.08324165538461159 xy final 0.047503624808857516926 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 9.0808958374999093621 z final -30.08324165538461159 30.08324165538461159 xy final 0.047503624808857516926 xz final -0.21207541070403815309 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8670871871549508114 7.8670871871549508114 y final -9.0808958374999093621 9.0808958374999093621 z final -30.08324165538461159 30.08324165538461159 xy final 0.047503624808857516926 xz final -0.21207541070403815309 yz final 0.50757946810360354828 remap Changing box ... triclinic box = (-7.8670872 -9.078629 -30.075732) to (7.8670872 9.078629 30.075732) with tilt (0.047491767 -0.21202247 0.50745276) triclinic box = (-7.8670872 -9.0808958 -30.075732) to (7.8670872 9.0808958 30.075732) with tilt (0.047491767 -0.21202247 0.50745276) triclinic box = (-7.8670872 -9.0808958 -30.083242) to (7.8670872 9.0808958 30.083242) with tilt (0.047491767 -0.21202247 0.50745276) triclinic box = (-7.8670872 -9.0808958 -30.083242) to (7.8670872 9.0808958 30.083242) with tilt (0.047503625 -0.21202247 0.50745276) triclinic box = (-7.8670872 -9.0808958 -30.083242) to (7.8670872 9.0808958 30.083242) with tilt (0.047503625 -0.21207541 0.50745276) triclinic box = (-7.8670872 -9.0808958 -30.083242) to (7.8670872 9.0808958 30.083242) with tilt (0.047503625 -0.21207541 0.50757947) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28946038 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032465206 estimated relative force accuracy = 9.7768003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.087246809 -7.1018478 -73309.013 -68390.958 -9808.4027 -2075.3162 -1506.2163 -344.17599 -163.7725 -72350.37 -67496.628 -9680.1408 -2048.1779 -1486.5199 -339.67529 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709872 ave 709872 max 709872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709872 Ave neighs/atom = 492.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 9.0831626612236977536 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 9.0831626612236977536 z final -30.090751201479310595 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 9.0831626612236977536 z final -30.090751201479310595 30.090751201479310595 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 9.0831626612236977536 z final -30.090751201479310595 30.090751201479310595 xy final 0.047515482927881186326 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 9.0831626612236977536 z final -30.090751201479310595 30.090751201479310595 xy final 0.047515482927881186326 xz final -0.21212835014754888308 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8690510132126512133 7.8690510132126512133 y final -9.0831626612236977536 9.0831626612236977536 z final -30.090751201479310595 30.090751201479310595 xy final 0.047515482927881186326 xz final -0.21212835014754888308 yz final 0.50770617291341457733 remap Changing box ... triclinic box = (-7.869051 -9.0808958 -30.083242) to (7.869051 9.0808958 30.083242) with tilt (0.047503625 -0.21207541 0.50757947) triclinic box = (-7.869051 -9.0831627 -30.083242) to (7.869051 9.0831627 30.083242) with tilt (0.047503625 -0.21207541 0.50757947) triclinic box = (-7.869051 -9.0831627 -30.090751) to (7.869051 9.0831627 30.090751) with tilt (0.047503625 -0.21207541 0.50757947) triclinic box = (-7.869051 -9.0831627 -30.090751) to (7.869051 9.0831627 30.090751) with tilt (0.047515483 -0.21207541 0.50757947) triclinic box = (-7.869051 -9.0831627 -30.090751) to (7.869051 9.0831627 30.090751) with tilt (0.047515483 -0.21212835 0.50757947) triclinic box = (-7.869051 -9.0831627 -30.090751) to (7.869051 9.0831627 30.090751) with tilt (0.047515483 -0.21212835 0.50770617) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28944721 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032488432 estimated relative force accuracy = 9.7837948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.10149256 -7.1015608 -75096.446 -70219.87 -11438.525 -2043.088 -1471.0165 -407.941 -163.76588 -74114.43 -69301.623 -11288.946 -2016.3711 -1451.7804 -402.60646 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709104 ave 709104 max 709104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709104 Ave neighs/atom = 492.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 9.0854294849474879214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 9.0854294849474879214 z final -30.098260747574016705 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 9.0854294849474879214 z final -30.098260747574016705 30.098260747574016705 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 9.0854294849474879214 z final -30.098260747574016705 30.098260747574016705 xy final 0.047527341046904869604 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 9.0854294849474879214 z final -30.098260747574016705 30.098260747574016705 xy final 0.047527341046904869604 xz final -0.21218128959105964082 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8710148392703542797 7.8710148392703542797 y final -9.0854294849474879214 9.0854294849474879214 z final -30.098260747574016705 30.098260747574016705 xy final 0.047527341046904869604 xz final -0.21218128959105964082 yz final 0.50783287772322582843 remap Changing box ... triclinic box = (-7.8710148 -9.0831627 -30.090751) to (7.8710148 9.0831627 30.090751) with tilt (0.047515483 -0.21212835 0.50770617) triclinic box = (-7.8710148 -9.0854295 -30.090751) to (7.8710148 9.0854295 30.090751) with tilt (0.047515483 -0.21212835 0.50770617) triclinic box = (-7.8710148 -9.0854295 -30.098261) to (7.8710148 9.0854295 30.098261) with tilt (0.047515483 -0.21212835 0.50770617) triclinic box = (-7.8710148 -9.0854295 -30.098261) to (7.8710148 9.0854295 30.098261) with tilt (0.047527341 -0.21212835 0.50770617) triclinic box = (-7.8710148 -9.0854295 -30.098261) to (7.8710148 9.0854295 30.098261) with tilt (0.047527341 -0.21218129 0.50770617) triclinic box = (-7.8710148 -9.0854295 -30.098261) to (7.8710148 9.0854295 30.098261) with tilt (0.047527341 -0.21218129 0.50783288) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28943404 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032511671 estimated relative force accuracy = 9.7907931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.11574183 -7.1012637 -76882.021 -72046.964 -13066.769 -2010.8839 -1436.0936 -471.69759 -163.75903 -75876.655 -71104.825 -12895.898 -1984.5881 -1417.3142 -465.52933 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708816 ave 708816 max 708816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708816 Ave neighs/atom = 492.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 9.0876963086712780893 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 9.0876963086712780893 z final -30.105770293668726367 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 9.0876963086712780893 z final -30.105770293668726367 30.105770293668726367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 9.0876963086712780893 z final -30.105770293668726367 30.105770293668726367 xy final 0.047539199165928552882 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 9.0876963086712780893 z final -30.105770293668726367 30.105770293668726367 xy final 0.047539199165928552882 xz final -0.21223422903457039856 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8729786653280573461 7.8729786653280573461 y final -9.0876963086712780893 9.0876963086712780893 z final -30.105770293668726367 30.105770293668726367 xy final 0.047539199165928552882 xz final -0.21223422903457039856 yz final 0.50795958253303707952 remap Changing box ... triclinic box = (-7.8729787 -9.0854295 -30.098261) to (7.8729787 9.0854295 30.098261) with tilt (0.047527341 -0.21218129 0.50783288) triclinic box = (-7.8729787 -9.0876963 -30.098261) to (7.8729787 9.0876963 30.098261) with tilt (0.047527341 -0.21218129 0.50783288) triclinic box = (-7.8729787 -9.0876963 -30.10577) to (7.8729787 9.0876963 30.10577) with tilt (0.047527341 -0.21218129 0.50783288) triclinic box = (-7.8729787 -9.0876963 -30.10577) to (7.8729787 9.0876963 30.10577) with tilt (0.047539199 -0.21218129 0.50783288) triclinic box = (-7.8729787 -9.0876963 -30.10577) to (7.8729787 9.0876963 30.10577) with tilt (0.047539199 -0.21223423 0.50783288) triclinic box = (-7.8729787 -9.0876963 -30.10577) to (7.8729787 9.0876963 30.10577) with tilt (0.047539199 -0.21223423 0.50795958) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28942088 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032534922 estimated relative force accuracy = 9.7977952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.12999001 -7.1009568 -78665.873 -73872.363 -14693.537 -1978.7006 -1400.8542 -535.33441 -163.75196 -77637.18 -72906.354 -14501.393 -1952.8257 -1382.5356 -528.33399 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708228 ave 708228 max 708228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708228 Ave neighs/atom = 491.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 9.0899631323950664807 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 9.0899631323950664807 z final -30.113279839763425372 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 9.0899631323950664807 z final -30.113279839763425372 30.113279839763425372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 9.0899631323950664807 z final -30.113279839763425372 30.113279839763425372 xy final 0.047551057284952222282 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 9.0899631323950664807 z final -30.113279839763425372 30.113279839763425372 xy final 0.047551057284952222282 xz final -0.2122871684780811008 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8749424913857586361 7.8749424913857586361 y final -9.0899631323950664807 9.0899631323950664807 z final -30.113279839763425372 30.113279839763425372 xy final 0.047551057284952222282 xz final -0.2122871684780811008 yz final 0.50808628734284821959 remap Changing box ... triclinic box = (-7.8749425 -9.0876963 -30.10577) to (7.8749425 9.0876963 30.10577) with tilt (0.047539199 -0.21223423 0.50795958) triclinic box = (-7.8749425 -9.0899631 -30.10577) to (7.8749425 9.0899631 30.10577) with tilt (0.047539199 -0.21223423 0.50795958) triclinic box = (-7.8749425 -9.0899631 -30.11328) to (7.8749425 9.0899631 30.11328) with tilt (0.047539199 -0.21223423 0.50795958) triclinic box = (-7.8749425 -9.0899631 -30.11328) to (7.8749425 9.0899631 30.11328) with tilt (0.047551057 -0.21223423 0.50795958) triclinic box = (-7.8749425 -9.0899631 -30.11328) to (7.8749425 9.0899631 30.11328) with tilt (0.047551057 -0.21228717 0.50795958) triclinic box = (-7.8749425 -9.0899631 -30.11328) to (7.8749425 9.0899631 30.11328) with tilt (0.047551057 -0.21228717 0.50808629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28940771 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032558186 estimated relative force accuracy = 9.8048011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.14423989 -7.1006396 -80448.104 -75695.753 -16318.51 -1946.5577 -1365.792 -598.72656 -163.74464 -79396.106 -74705.9 -16105.117 -1921.1031 -1347.9319 -590.89718 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707724 ave 707724 max 707724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707724 Ave neighs/atom = 491.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 9.0922299561188566486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 9.0922299561188566486 z final -30.120789385858131482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 9.0922299561188566486 z final -30.120789385858131482 30.120789385858131482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 9.0922299561188566486 z final -30.120789385858131482 30.120789385858131482 xy final 0.047562915403975905559 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 9.0922299561188566486 z final -30.120789385858131482 30.120789385858131482 xy final 0.047562915403975905559 xz final -0.2123401079215918863 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8769063174434608143 7.8769063174434608143 y final -9.0922299561188566486 9.0922299561188566486 z final -30.120789385858131482 30.120789385858131482 xy final 0.047562915403975905559 xz final -0.2123401079215918863 yz final 0.50821299215265935967 remap Changing box ... triclinic box = (-7.8769063 -9.0899631 -30.11328) to (7.8769063 9.0899631 30.11328) with tilt (0.047551057 -0.21228717 0.50808629) triclinic box = (-7.8769063 -9.09223 -30.11328) to (7.8769063 9.09223 30.11328) with tilt (0.047551057 -0.21228717 0.50808629) triclinic box = (-7.8769063 -9.09223 -30.120789) to (7.8769063 9.09223 30.120789) with tilt (0.047551057 -0.21228717 0.50808629) triclinic box = (-7.8769063 -9.09223 -30.120789) to (7.8769063 9.09223 30.120789) with tilt (0.047562915 -0.21228717 0.50808629) triclinic box = (-7.8769063 -9.09223 -30.120789) to (7.8769063 9.09223 30.120789) with tilt (0.047562915 -0.21234011 0.50808629) triclinic box = (-7.8769063 -9.09223 -30.120789) to (7.8769063 9.09223 30.120789) with tilt (0.047562915 -0.21234011 0.50821299) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28939455 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032581463 estimated relative force accuracy = 9.8118107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.15849062 -7.1003117 -82228.458 -77517.272 -17942.079 -1914.5321 -1330.7234 -662.13347 -163.73708 -81153.179 -76503.599 -17707.455 -1889.4963 -1313.3219 -653.47492 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707388 ave 707388 max 707388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707388 Ave neighs/atom = 491.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 9.09449677984264504 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 9.09449677984264504 z final -30.128298931952830486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 9.09449677984264504 z final -30.128298931952830486 30.128298931952830486 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 9.09449677984264504 z final -30.128298931952830486 30.128298931952830486 xy final 0.047574773522999581898 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 9.09449677984264504 z final -30.128298931952830486 30.128298931952830486 xy final 0.047574773522999581898 xz final -0.21239304736510258853 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8788701435011621044 7.8788701435011621044 y final -9.09449677984264504 9.09449677984264504 z final -30.128298931952830486 30.128298931952830486 xy final 0.047574773522999581898 xz final -0.21239304736510258853 yz final 0.50833969696247049974 remap Changing box ... triclinic box = (-7.8788701 -9.09223 -30.120789) to (7.8788701 9.09223 30.120789) with tilt (0.047562915 -0.21234011 0.50821299) triclinic box = (-7.8788701 -9.0944968 -30.120789) to (7.8788701 9.0944968 30.120789) with tilt (0.047562915 -0.21234011 0.50821299) triclinic box = (-7.8788701 -9.0944968 -30.128299) to (7.8788701 9.0944968 30.128299) with tilt (0.047562915 -0.21234011 0.50821299) triclinic box = (-7.8788701 -9.0944968 -30.128299) to (7.8788701 9.0944968 30.128299) with tilt (0.047574774 -0.21234011 0.50821299) triclinic box = (-7.8788701 -9.0944968 -30.128299) to (7.8788701 9.0944968 30.128299) with tilt (0.047574774 -0.21239305 0.50821299) triclinic box = (-7.8788701 -9.0944968 -30.128299) to (7.8788701 9.0944968 30.128299) with tilt (0.047574774 -0.21239305 0.5083397) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28938139 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032604752 estimated relative force accuracy = 9.8188241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.17274346 -7.0999748 -84007.122 -79337.182 -19563.781 -1882.4403 -1295.6711 -725.59404 -163.72931 -82908.583 -78299.711 -19307.95 -1857.8241 -1278.7279 -716.10564 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706668 ave 706668 max 706668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706668 Ave neighs/atom = 490.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 9.0967636035664334315 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 9.0967636035664334315 z final -30.135808478047536596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 9.0967636035664334315 z final -30.135808478047536596 30.135808478047536596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 9.0967636035664334315 z final -30.135808478047536596 30.135808478047536596 xy final 0.047586631642023265176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 9.0967636035664334315 z final -30.135808478047536596 30.135808478047536596 xy final 0.047586631642023265176 xz final -0.21244598680861334628 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8808339695588651708 7.8808339695588651708 y final -9.0967636035664334315 9.0967636035664334315 z final -30.135808478047536596 30.135808478047536596 xy final 0.047586631642023265176 xz final -0.21244598680861334628 yz final 0.50846640177228175084 remap Changing box ... triclinic box = (-7.880834 -9.0944968 -30.128299) to (7.880834 9.0944968 30.128299) with tilt (0.047574774 -0.21239305 0.5083397) triclinic box = (-7.880834 -9.0967636 -30.128299) to (7.880834 9.0967636 30.128299) with tilt (0.047574774 -0.21239305 0.5083397) triclinic box = (-7.880834 -9.0967636 -30.135808) to (7.880834 9.0967636 30.135808) with tilt (0.047574774 -0.21239305 0.5083397) triclinic box = (-7.880834 -9.0967636 -30.135808) to (7.880834 9.0967636 30.135808) with tilt (0.047586632 -0.21239305 0.5083397) triclinic box = (-7.880834 -9.0967636 -30.135808) to (7.880834 9.0967636 30.135808) with tilt (0.047586632 -0.21244599 0.5083397) triclinic box = (-7.880834 -9.0967636 -30.135808) to (7.880834 9.0967636 30.135808) with tilt (0.047586632 -0.21244599 0.5084664) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28936823 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032628053 estimated relative force accuracy = 9.8258413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.1869975 -7.0996285 -85784.21 -81155.516 -21184.331 -1850.368 -1260.6325 -789.021 -163.72132 -84662.433 -80094.267 -20907.309 -1826.1712 -1244.1476 -778.70318 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706296 ave 706296 max 706296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706296 Ave neighs/atom = 490.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 9.0990304272902235994 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 9.0990304272902235994 z final -30.143318024142246259 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 9.0990304272902235994 z final -30.143318024142246259 30.143318024142246259 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 9.0990304272902235994 z final -30.143318024142246259 30.143318024142246259 xy final 0.047598489761046941515 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 9.0990304272902235994 z final -30.143318024142246259 30.143318024142246259 xy final 0.047598489761046941515 xz final -0.21249892625212410402 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8827977956165682372 7.8827977956165682372 y final -9.0990304272902235994 9.0990304272902235994 z final -30.143318024142246259 30.143318024142246259 xy final 0.047598489761046941515 xz final -0.21249892625212410402 yz final 0.50859310658209300193 remap Changing box ... triclinic box = (-7.8827978 -9.0967636 -30.135808) to (7.8827978 9.0967636 30.135808) with tilt (0.047586632 -0.21244599 0.5084664) triclinic box = (-7.8827978 -9.0990304 -30.135808) to (7.8827978 9.0990304 30.135808) with tilt (0.047586632 -0.21244599 0.5084664) triclinic box = (-7.8827978 -9.0990304 -30.143318) to (7.8827978 9.0990304 30.143318) with tilt (0.047586632 -0.21244599 0.5084664) triclinic box = (-7.8827978 -9.0990304 -30.143318) to (7.8827978 9.0990304 30.143318) with tilt (0.04759849 -0.21244599 0.5084664) triclinic box = (-7.8827978 -9.0990304 -30.143318) to (7.8827978 9.0990304 30.143318) with tilt (0.04759849 -0.21249893 0.5084664) triclinic box = (-7.8827978 -9.0990304 -30.143318) to (7.8827978 9.0990304 30.143318) with tilt (0.04759849 -0.21249893 0.50859311) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28935507 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032651367 estimated relative force accuracy = 9.8328623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.20125316 -7.0992717 -87559.469 -82971.936 -22803.051 -1818.3605 -1225.7638 -852.32561 -163.7131 -86414.478 -81886.934 -22504.862 -1794.5823 -1209.7348 -841.17998 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 705840 ave 705840 max 705840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705840 Ave neighs/atom = 490.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 9.1012972510140119908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 9.1012972510140119908 z final -30.150827570236945263 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 9.1012972510140119908 z final -30.150827570236945263 30.150827570236945263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 9.1012972510140119908 z final -30.150827570236945263 30.150827570236945263 xy final 0.047610347880070617854 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 9.1012972510140119908 z final -30.150827570236945263 30.150827570236945263 xy final 0.047610347880070617854 xz final -0.21255186569563483401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.884761621674268639 7.884761621674268639 y final -9.1012972510140119908 9.1012972510140119908 z final -30.150827570236945263 30.150827570236945263 xy final 0.047610347880070617854 xz final -0.21255186569563483401 yz final 0.50871981139190414201 remap Changing box ... triclinic box = (-7.8847616 -9.0990304 -30.143318) to (7.8847616 9.0990304 30.143318) with tilt (0.04759849 -0.21249893 0.50859311) triclinic box = (-7.8847616 -9.1012973 -30.143318) to (7.8847616 9.1012973 30.143318) with tilt (0.04759849 -0.21249893 0.50859311) triclinic box = (-7.8847616 -9.1012973 -30.150828) to (7.8847616 9.1012973 30.150828) with tilt (0.04759849 -0.21249893 0.50859311) triclinic box = (-7.8847616 -9.1012973 -30.150828) to (7.8847616 9.1012973 30.150828) with tilt (0.047610348 -0.21249893 0.50859311) triclinic box = (-7.8847616 -9.1012973 -30.150828) to (7.8847616 9.1012973 30.150828) with tilt (0.047610348 -0.21255187 0.50859311) triclinic box = (-7.8847616 -9.1012973 -30.150828) to (7.8847616 9.1012973 30.150828) with tilt (0.047610348 -0.21255187 0.50871981) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28934192 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032674694 estimated relative force accuracy = 9.8398871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.21550597 -7.098905 -89332.736 -84786.672 -24420.025 -1786.514 -1191.1367 -915.55269 -163.70464 -88164.556 -83677.939 -24100.691 -1763.1523 -1175.5605 -903.58025 Loop time of 3.41e-07 on 1 procs for 0 steps with 1440 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 705240 ave 705240 max 705240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705240 Ave neighs/atom = 489.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 9.1035640747378021587 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 9.1035640747378021587 z final -30.158337116331651373 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 9.1035640747378021587 z final -30.158337116331651373 30.158337116331651373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 9.1035640747378021587 z final -30.158337116331651373 30.158337116331651373 xy final 0.047622205999094301132 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 9.1035640747378021587 z final -30.158337116331651373 30.158337116331651373 xy final 0.047622205999094301132 xz final -0.21260480513914559175 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8867254477319717054 7.8867254477319717054 y final -9.1035640747378021587 9.1035640747378021587 z final -30.158337116331651373 30.158337116331651373 xy final 0.047622205999094301132 xz final -0.21260480513914559175 yz final 0.50884651620171528208 remap Changing box ... triclinic box = (-7.8867254 -9.1012973 -30.150828) to (7.8867254 9.1012973 30.150828) with tilt (0.047610348 -0.21255187 0.50871981) triclinic box = (-7.8867254 -9.1035641 -30.150828) to (7.8867254 9.1035641 30.150828) with tilt (0.047610348 -0.21255187 0.50871981) triclinic box = (-7.8867254 -9.1035641 -30.158337) to (7.8867254 9.1035641 30.158337) with tilt (0.047610348 -0.21255187 0.50871981) triclinic box = (-7.8867254 -9.1035641 -30.158337) to (7.8867254 9.1035641 30.158337) with tilt (0.047622206 -0.21255187 0.50871981) triclinic box = (-7.8867254 -9.1035641 -30.158337) to (7.8867254 9.1035641 30.158337) with tilt (0.047622206 -0.21260481 0.50871981) triclinic box = (-7.8867254 -9.1035641 -30.158337) to (7.8867254 9.1035641 30.158337) with tilt (0.047622206 -0.21260481 0.50884652) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28932876 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032698033 estimated relative force accuracy = 9.8469157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.22976452 -7.098528 -91104.602 -86599.715 -26035.564 -1754.6238 -1156.4404 -978.87304 -163.69595 -89913.251 -85467.273 -25695.104 -1731.6791 -1141.318 -966.07258 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 704760 ave 704760 max 704760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704760 Ave neighs/atom = 489.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 9.1058308984615923265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 9.1058308984615923265 z final -30.165846662426357483 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 9.1058308984615923265 z final -30.165846662426357483 30.165846662426357483 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 9.1058308984615923265 z final -30.165846662426357483 30.165846662426357483 xy final 0.04763406411811798441 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 9.1058308984615923265 z final -30.165846662426357483 30.165846662426357483 xy final 0.04763406411811798441 xz final -0.2126577445826563495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8886892737896747718 7.8886892737896747718 y final -9.1058308984615923265 9.1058308984615923265 z final -30.165846662426357483 30.165846662426357483 xy final 0.04763406411811798441 xz final -0.2126577445826563495 yz final 0.50897322101152653318 remap Changing box ... triclinic box = (-7.8886893 -9.1035641 -30.158337) to (7.8886893 9.1035641 30.158337) with tilt (0.047622206 -0.21260481 0.50884652) triclinic box = (-7.8886893 -9.1058309 -30.158337) to (7.8886893 9.1058309 30.158337) with tilt (0.047622206 -0.21260481 0.50884652) triclinic box = (-7.8886893 -9.1058309 -30.165847) to (7.8886893 9.1058309 30.165847) with tilt (0.047622206 -0.21260481 0.50884652) triclinic box = (-7.8886893 -9.1058309 -30.165847) to (7.8886893 9.1058309 30.165847) with tilt (0.047634064 -0.21260481 0.50884652) triclinic box = (-7.8886893 -9.1058309 -30.165847) to (7.8886893 9.1058309 30.165847) with tilt (0.047634064 -0.21265774 0.50884652) triclinic box = (-7.8886893 -9.1058309 -30.165847) to (7.8886893 9.1058309 30.165847) with tilt (0.047634064 -0.21265774 0.50897322) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28931561 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032721385 estimated relative force accuracy = 9.853948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.24402423 -7.0981418 -92874.813 -88410.907 -27649.668 -1722.7079 -1121.5754 -1042.077 -163.68704 -91660.314 -87254.782 -27288.101 -1700.1805 -1106.9088 -1028.4501 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 704376 ave 704376 max 704376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704376 Ave neighs/atom = 489.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 9.108097722185380718 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 9.108097722185380718 z final -30.173356208521056487 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 9.108097722185380718 z final -30.173356208521056487 30.173356208521056487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 9.108097722185380718 z final -30.173356208521056487 30.173356208521056487 xy final 0.04764592223714165381 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 9.108097722185380718 z final -30.173356208521056487 30.173356208521056487 xy final 0.04764592223714165381 xz final -0.21271068402616705173 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8906530998473760619 7.8906530998473760619 y final -9.108097722185380718 9.108097722185380718 z final -30.173356208521056487 30.173356208521056487 xy final 0.04764592223714165381 xz final -0.21271068402616705173 yz final 0.50909992582133767325 remap Changing box ... triclinic box = (-7.8906531 -9.1058309 -30.165847) to (7.8906531 9.1058309 30.165847) with tilt (0.047634064 -0.21265774 0.50897322) triclinic box = (-7.8906531 -9.1080977 -30.165847) to (7.8906531 9.1080977 30.165847) with tilt (0.047634064 -0.21265774 0.50897322) triclinic box = (-7.8906531 -9.1080977 -30.173356) to (7.8906531 9.1080977 30.173356) with tilt (0.047634064 -0.21265774 0.50897322) triclinic box = (-7.8906531 -9.1080977 -30.173356) to (7.8906531 9.1080977 30.173356) with tilt (0.047645922 -0.21265774 0.50897322) triclinic box = (-7.8906531 -9.1080977 -30.173356) to (7.8906531 9.1080977 30.173356) with tilt (0.047645922 -0.21271068 0.50897322) triclinic box = (-7.8906531 -9.1080977 -30.173356) to (7.8906531 9.1080977 30.173356) with tilt (0.047645922 -0.21271068 0.50909993) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28930246 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003274475 estimated relative force accuracy = 9.8609841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.25828565 -7.0977456 -94643.209 -90220.342 -29262.135 -1690.9007 -1086.6927 -1105.1162 -163.6779 -93405.585 -89040.555 -28879.482 -1668.7893 -1072.4823 -1090.6649 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 704112 ave 704112 max 704112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704112 Ave neighs/atom = 488.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 9.1103645459091708858 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 9.1103645459091708858 z final -30.18086575461576615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 9.1103645459091708858 z final -30.18086575461576615 30.18086575461576615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 9.1103645459091708858 z final -30.18086575461576615 30.18086575461576615 xy final 0.047657780356165337088 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 9.1103645459091708858 z final -30.18086575461576615 30.18086575461576615 xy final 0.047657780356165337088 xz final -0.21276362346967780947 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8926169259050782401 7.8926169259050782401 y final -9.1103645459091708858 9.1103645459091708858 z final -30.18086575461576615 30.18086575461576615 xy final 0.047657780356165337088 xz final -0.21276362346967780947 yz final 0.50922663063114892434 remap Changing box ... triclinic box = (-7.8926169 -9.1080977 -30.173356) to (7.8926169 9.1080977 30.173356) with tilt (0.047645922 -0.21271068 0.50909993) triclinic box = (-7.8926169 -9.1103645 -30.173356) to (7.8926169 9.1103645 30.173356) with tilt (0.047645922 -0.21271068 0.50909993) triclinic box = (-7.8926169 -9.1103645 -30.180866) to (7.8926169 9.1103645 30.180866) with tilt (0.047645922 -0.21271068 0.50909993) triclinic box = (-7.8926169 -9.1103645 -30.180866) to (7.8926169 9.1103645 30.180866) with tilt (0.04765778 -0.21271068 0.50909993) triclinic box = (-7.8926169 -9.1103645 -30.180866) to (7.8926169 9.1103645 30.180866) with tilt (0.04765778 -0.21276362 0.50909993) triclinic box = (-7.8926169 -9.1103645 -30.180866) to (7.8926169 9.1103645 30.180866) with tilt (0.04765778 -0.21276362 0.50922663) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28928932 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032768127 estimated relative force accuracy = 9.8680241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.27254817 -7.0973401 -96410.113 -92028.184 -30873.214 -1659.0777 -1051.9075 -1168.2015 -163.66855 -95149.384 -90824.756 -30469.493 -1637.3824 -1038.152 -1152.9253 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703968 ave 703968 max 703968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703968 Ave neighs/atom = 488.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 9.1126313696329592773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 9.1126313696329592773 z final -30.188375300710465154 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 9.1126313696329592773 z final -30.188375300710465154 30.188375300710465154 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 9.1126313696329592773 z final -30.188375300710465154 30.188375300710465154 xy final 0.047669638475189013427 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 9.1126313696329592773 z final -30.188375300710465154 30.188375300710465154 xy final 0.047669638475189013427 xz final -0.21281656291318853946 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8945807519627795301 7.8945807519627795301 y final -9.1126313696329592773 9.1126313696329592773 z final -30.188375300710465154 30.188375300710465154 xy final 0.047669638475189013427 xz final -0.21281656291318853946 yz final 0.5093533354409599534 remap Changing box ... triclinic box = (-7.8945808 -9.1103645 -30.180866) to (7.8945808 9.1103645 30.180866) with tilt (0.04765778 -0.21276362 0.50922663) triclinic box = (-7.8945808 -9.1126314 -30.180866) to (7.8945808 9.1126314 30.180866) with tilt (0.04765778 -0.21276362 0.50922663) triclinic box = (-7.8945808 -9.1126314 -30.188375) to (7.8945808 9.1126314 30.188375) with tilt (0.04765778 -0.21276362 0.50922663) triclinic box = (-7.8945808 -9.1126314 -30.188375) to (7.8945808 9.1126314 30.188375) with tilt (0.047669638 -0.21276362 0.50922663) triclinic box = (-7.8945808 -9.1126314 -30.188375) to (7.8945808 9.1126314 30.188375) with tilt (0.047669638 -0.21281656 0.50922663) triclinic box = (-7.8945808 -9.1126314 -30.188375) to (7.8945808 9.1126314 30.188375) with tilt (0.047669638 -0.21281656 0.50935334) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28927617 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032791516 estimated relative force accuracy = 9.8750678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0.28681215 -7.0969239 -98175.177 -93834.204 -32482.242 -1627.2838 -1017.1589 -1231.1835 -163.65896 -96891.367 -92607.159 -32057.481 -1606.0042 -1003.8578 -1215.0837 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 703608 ave 703608 max 703608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703608 Ave neighs/atom = 488.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 4373.9678411290715303 found at scale 0.99499999999999999556 at step number -20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 $(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 -7.8160277096546932896 7.8160277096546932896 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 -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 $(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 -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 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 -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 $(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 -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 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 -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final 0.047195313714241862724 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final 0.047195313714241862724 xz final -0.21069898517275881256 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.8160277096546932896 7.8160277096546932896 y final -9.0219584206813880911 9.0219584206813880911 z final -29.887993456922302471 29.887993456922302471 xy final 0.047195313714241862724 xz final -0.21069898517275881256 yz final 0.50428514304851268513 remap Changing box ... triclinic box = (-7.8160277 -9.1126314 -30.188375) to (7.8160277 9.1126314 30.188375) with tilt (0.047669638 -0.21281656 0.50935334) triclinic box = (-7.8160277 -9.0219584 -30.188375) to (7.8160277 9.0219584 30.188375) with tilt (0.047669638 -0.21281656 0.50935334) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047669638 -0.21281656 0.50935334) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047195314 -0.21281656 0.50935334) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047195314 -0.21069899 0.50935334) triclinic box = (-7.8160277 -9.0219584 -29.887993) to (7.8160277 9.0219584 29.887993) with tilt (0.047195314 -0.21069899 0.50428514) # 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) = 0.28980357 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031865728 estimated relative force accuracy = 9.5962692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 36.52 | 36.52 | 36.52 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10294 0 -7.1058419 -26225.644 -20214.941 33144.817 -2923.9547 -2433.9387 1333.5413 -163.86461 -25882.699 -19950.596 32711.391 -2885.7189 -2402.1107 1316.1029 10403 0 -7.1075059 -2.4006692 -65.0228 -15.824795 1.0767869 -119.14211 7.5064068 -163.90298 -2.3692763 -64.172514 -15.617859 1.0627061 -117.58412 7.4082475 Loop time of 4.06488 on 1 procs for 109 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.864608217995 -163.902981005036 -163.902981005036 Force two-norm initial, final = 11387.765 18.153302 Force max component initial, final = 8042.9472 15.852625 Final line search alpha, max atom move = 4.9282059e-08 7.8125e-07 Iterations, force evaluations = 109 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9114 | 1.9114 | 1.9114 | 0.0 | 47.02 Bond | 0.14067 | 0.14067 | 0.14067 | 0.0 | 3.46 Kspace | 0.7342 | 0.7342 | 0.7342 | 0.0 | 18.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057727 | 0.0057727 | 0.0057727 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00068192 | 0.00068192 | 0.00068192 | 0.0 | 0.02 Other | | 1.272 | | | 31.30 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12790 ave 12790 max 12790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725748 ave 725748 max 725748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725748 Ave neighs/atom = 503.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980974 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031866491 estimated relative force accuracy = 9.5964991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10403 0.36244708 -7.1075059 -5.1141328 -65.159516 -18.371312 1.4333406 -119.67221 8.0161192 -163.90298 -5.0472566 -64.307443 -18.131076 1.4145972 -118.10729 7.9112945 11000 0.0012023457 -7.1086665 -16025.608 -15909.306 -676.54051 385.69062 -1463.1726 29.843772 -163.92975 -15816.045 -15701.265 -667.69357 380.64705 -1444.0391 29.453513 12000 0.0031320196 -7.1088177 -15991.969 -15875.026 -653.18312 372.54331 -1140.733 62.834169 -163.93323 -15782.847 -15667.432 -644.64162 367.67166 -1125.8159 62.012503 13000 0.0019125989 -7.1090332 -15883.776 -15810.814 -253.67856 363.55872 -581.4982 -23.823257 -163.9382 -15676.068 -15604.06 -250.36128 358.80455 -573.8941 -23.511726 14000 0.0005543832 -7.1090796 -15984.019 -15782.505 224.73701 358.17495 -326.07908 1.7712023 -163.93927 -15775 -15576.122 221.79818 353.49119 -321.81504 1.7480407 14674 0.00031652635 -7.1090844 -16004.812 -15785.751 93.884897 352.91022 -264.2142 8.8929246 -163.93938 -15795.521 -15579.325 92.657189 348.29531 -260.75914 8.7766342 Loop time of 92.1998 on 1 procs for 4271 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.902981006902 -163.939382632272 -163.939382813952 Force two-norm initial, final = 252.97669 0.23048911 Force max component initial, final = 8.3582283 0.007299271 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 4271 4274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.752 | 63.752 | 63.752 | 0.0 | 69.15 Bond | 4.2397 | 4.2397 | 4.2397 | 0.0 | 4.60 Kspace | 23.887 | 23.887 | 23.887 | 0.0 | 25.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19019 | 0.19019 | 0.19019 | 0.0 | 0.21 Output | 0.00028599 | 0.00028599 | 0.00028599 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1305 | | | 0.14 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12888 ave 12888 max 12888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727704 ave 727704 max 727704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727704 Ave neighs/atom = 505.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7778266489218506052 variable xhi_orig string $(xhi) variable xhi_orig string 7.7778266489218506052 variable ylo_orig string $(ylo) variable ylo_orig string -8.9897597540174150055 variable yhi_orig string $(yhi) variable yhi_orig string 8.9897597540174150055 variable zlo_orig string $(zlo) variable zlo_orig string -30.110318010066695393 variable zhi_orig string $(zhi) variable zhi_orig string 30.110318010066695393 variable xy_orig string $(xy) variable xy_orig string 0.023601473811087379101 variable xz_orig string $(xz) variable xz_orig string -0.27023489925851812421 variable yz_orig string $(yz) variable yz_orig string 0.54315308646813276194 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 -7.7389375156772413078 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 8.9448109552473287209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 8.9448109552473287209 z final -29.959766420016361366 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 8.9448109552473287209 z final -29.959766420016361366 29.959766420016361366 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 8.9448109552473287209 z final -29.959766420016361366 29.959766420016361366 xy final 0.023483466442031943749 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 8.9448109552473287209 z final -29.959766420016361366 29.959766420016361366 xy final 0.023483466442031943749 xz final -0.26888372476222555107 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7389375156772413078 7.7389375156772413078 y final -8.9448109552473287209 8.9448109552473287209 z final -29.959766420016361366 29.959766420016361366 xy final 0.023483466442031943749 xz final -0.26888372476222555107 yz final 0.54043732103579211756 remap Changing box ... triclinic box = (-7.7389375 -8.9897598 -30.110318) to (7.7389375 8.9897598 30.110318) with tilt (0.023601474 -0.2702349 0.54315309) triclinic box = (-7.7389375 -8.944811 -30.110318) to (7.7389375 8.944811 30.110318) with tilt (0.023601474 -0.2702349 0.54315309) triclinic box = (-7.7389375 -8.944811 -29.959766) to (7.7389375 8.944811 29.959766) with tilt (0.023601474 -0.2702349 0.54315309) triclinic box = (-7.7389375 -8.944811 -29.959766) to (7.7389375 8.944811 29.959766) with tilt (0.023483466 -0.2702349 0.54315309) triclinic box = (-7.7389375 -8.944811 -29.959766) to (7.7389375 8.944811 29.959766) with tilt (0.023483466 -0.26888372 0.54315309) triclinic box = (-7.7389375 -8.944811 -29.959766) to (7.7389375 8.944811 29.959766) with tilt (0.023483466 -0.26888372 0.54043732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007371 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031412419 estimated relative force accuracy = 9.4597568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.28549604 -7.1082881 20916.578 22033.141 33717.344 -335.8121 -989.86887 1331.2902 -163.92102 20643.057 21745.02 33276.431 -331.42078 -976.92462 1313.8813 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741996 ave 741996 max 741996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741996 Ave neighs/atom = 515.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25221.502755188641459 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 -7.7408819723394719503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 8.9470583951858326799 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 8.9470583951858326799 z final -29.967293999518876291 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 8.9470583951858326799 z final -29.967293999518876291 29.967293999518876291 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 8.9470583951858326799 z final -29.967293999518876291 29.967293999518876291 xy final 0.023489366810484711701 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 8.9470583951858326799 z final -29.967293999518876291 29.967293999518876291 xy final 0.023489366810484711701 xz final -0.2689512834870401714 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7408819723394719503 7.7408819723394719503 y final -8.9470583951858326799 8.9470583951858326799 z final -29.967293999518876291 29.967293999518876291 xy final 0.023489366810484711701 xz final -0.2689512834870401714 yz final 0.54057310930740909427 remap Changing box ... triclinic box = (-7.740882 -8.944811 -29.959766) to (7.740882 8.944811 29.959766) with tilt (0.023483466 -0.26888372 0.54043732) triclinic box = (-7.740882 -8.9470584 -29.959766) to (7.740882 8.9470584 29.959766) with tilt (0.023483466 -0.26888372 0.54043732) triclinic box = (-7.740882 -8.9470584 -29.967294) to (7.740882 8.9470584 29.967294) with tilt (0.023483466 -0.26888372 0.54043732) triclinic box = (-7.740882 -8.9470584 -29.967294) to (7.740882 8.9470584 29.967294) with tilt (0.023489367 -0.26888372 0.54043732) triclinic box = (-7.740882 -8.9470584 -29.967294) to (7.740882 8.9470584 29.967294) with tilt (0.023489367 -0.26895128 0.54043732) triclinic box = (-7.740882 -8.9470584 -29.967294) to (7.740882 8.9470584 29.967294) with tilt (0.023489367 -0.26895128 0.54057311) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006049 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031435004 estimated relative force accuracy = 9.4665582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.27124997 -7.1084202 19053.724 20125.199 32020.125 -300.50168 -953.24384 1264.5585 -163.92407 18804.564 19862.027 31601.406 -296.5721 -940.77852 1248.0222 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741168 ave 741168 max 741168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741168 Ave neighs/atom = 514.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23422.665696831281821 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 -7.7428264290017025928 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 8.9493058351243366388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 8.9493058351243366388 z final -29.974821579021398321 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 8.9493058351243366388 z final -29.974821579021398321 29.974821579021398321 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 8.9493058351243366388 z final -29.974821579021398321 29.974821579021398321 xy final 0.023495267178937486591 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 8.9493058351243366388 z final -29.974821579021398321 29.974821579021398321 xy final 0.023495267178937486591 xz final -0.26901884221185479173 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7428264290017025928 7.7428264290017025928 y final -8.9493058351243366388 8.9493058351243366388 z final -29.974821579021398321 29.974821579021398321 xy final 0.023495267178937486591 xz final -0.26901884221185479173 yz final 0.540708897579026182 remap Changing box ... triclinic box = (-7.7428264 -8.9470584 -29.967294) to (7.7428264 8.9470584 29.967294) with tilt (0.023489367 -0.26895128 0.54057311) triclinic box = (-7.7428264 -8.9493058 -29.967294) to (7.7428264 8.9493058 29.967294) with tilt (0.023489367 -0.26895128 0.54057311) triclinic box = (-7.7428264 -8.9493058 -29.974822) to (7.7428264 8.9493058 29.974822) with tilt (0.023489367 -0.26895128 0.54057311) triclinic box = (-7.7428264 -8.9493058 -29.974822) to (7.7428264 8.9493058 29.974822) with tilt (0.023495267 -0.26895128 0.54057311) triclinic box = (-7.7428264 -8.9493058 -29.974822) to (7.7428264 8.9493058 29.974822) with tilt (0.023495267 -0.26901884 0.54057311) triclinic box = (-7.7428264 -8.9493058 -29.974822) to (7.7428264 8.9493058 29.974822) with tilt (0.023495267 -0.26901884 0.5407089) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004727 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031457602 estimated relative force accuracy = 9.4733634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.25700252 -7.108543 17192.679 18218.965 30324.609 -265.28045 -916.55163 1197.9418 -163.9269 16967.855 17980.72 29928.062 -261.81145 -904.56613 1182.2766 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740904 ave 740904 max 740904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740904 Ave neighs/atom = 514.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21625.545587805012474 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 -7.7447708856639332353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 8.9515532750628405978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 8.9515532750628405978 z final -29.982349158523913246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 8.9515532750628405978 z final -29.982349158523913246 29.982349158523913246 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 8.9515532750628405978 z final -29.982349158523913246 29.982349158523913246 xy final 0.023501167547390258011 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 8.9515532750628405978 z final -29.982349158523913246 29.982349158523913246 xy final 0.023501167547390258011 xz final -0.26908640093666941207 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7447708856639332353 7.7447708856639332353 y final -8.9515532750628405978 8.9515532750628405978 z final -29.982349158523913246 29.982349158523913246 xy final 0.023501167547390258011 xz final -0.26908640093666941207 yz final 0.54084468585064315871 remap Changing box ... triclinic box = (-7.7447709 -8.9493058 -29.974822) to (7.7447709 8.9493058 29.974822) with tilt (0.023495267 -0.26901884 0.5407089) triclinic box = (-7.7447709 -8.9515533 -29.974822) to (7.7447709 8.9515533 29.974822) with tilt (0.023495267 -0.26901884 0.5407089) triclinic box = (-7.7447709 -8.9515533 -29.982349) to (7.7447709 8.9515533 29.982349) with tilt (0.023495267 -0.26901884 0.5407089) triclinic box = (-7.7447709 -8.9515533 -29.982349) to (7.7447709 8.9515533 29.982349) with tilt (0.023501168 -0.26901884 0.5407089) triclinic box = (-7.7447709 -8.9515533 -29.982349) to (7.7447709 8.9515533 29.982349) with tilt (0.023501168 -0.2690864 0.5407089) triclinic box = (-7.7447709 -8.9515533 -29.982349) to (7.7447709 8.9515533 29.982349) with tilt (0.023501168 -0.2690864 0.54084469) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003406 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031480212 estimated relative force accuracy = 9.4801724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.24275317 -7.1086565 15333.007 16314.076 28630.914 -230.55639 -879.92576 1131.4355 -163.92951 15132.501 16100.741 28256.515 -227.54146 -868.41921 1116.64 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740400 ave 740400 max 740400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740400 Ave neighs/atom = 514.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19829.919122961655376 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 -7.7467153423261629897 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 8.9538007150013445568 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 8.9538007150013445568 z final -29.989876738026428171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 8.9538007150013445568 z final -29.989876738026428171 29.989876738026428171 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 8.9538007150013445568 z final -29.989876738026428171 29.989876738026428171 xy final 0.023507067915843029432 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 8.9538007150013445568 z final -29.989876738026428171 29.989876738026428171 xy final 0.023507067915843029432 xz final -0.2691539596614840324 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7467153423261629897 7.7467153423261629897 y final -8.9538007150013445568 8.9538007150013445568 z final -29.989876738026428171 29.989876738026428171 xy final 0.023507067915843029432 xz final -0.2691539596614840324 yz final 0.54098047412226024644 remap Changing box ... triclinic box = (-7.7467153 -8.9515533 -29.982349) to (7.7467153 8.9515533 29.982349) with tilt (0.023501168 -0.2690864 0.54084469) triclinic box = (-7.7467153 -8.9538007 -29.982349) to (7.7467153 8.9538007 29.982349) with tilt (0.023501168 -0.2690864 0.54084469) triclinic box = (-7.7467153 -8.9538007 -29.989877) to (7.7467153 8.9538007 29.989877) with tilt (0.023501168 -0.2690864 0.54084469) triclinic box = (-7.7467153 -8.9538007 -29.989877) to (7.7467153 8.9538007 29.989877) with tilt (0.023507068 -0.2690864 0.54084469) triclinic box = (-7.7467153 -8.9538007 -29.989877) to (7.7467153 8.9538007 29.989877) with tilt (0.023507068 -0.26915396 0.54084469) triclinic box = (-7.7467153 -8.9538007 -29.989877) to (7.7467153 8.9538007 29.989877) with tilt (0.023507068 -0.26915396 0.54098047) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002085 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031502835 estimated relative force accuracy = 9.4869851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.22850209 -7.108761 13475.081 14411.025 26938.611 -195.87943 -843.39262 1064.9458 -163.93192 13298.871 14222.576 26586.342 -193.31797 -832.3638 1051.0198 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740016 ave 740016 max 740016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740016 Ave neighs/atom = 513.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18035.929642229039018 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 -7.7486597989883936322 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 8.9560481549398502921 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 8.9560481549398502921 z final -29.997404317528943096 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 8.9560481549398502921 z final -29.997404317528943096 29.997404317528943096 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 8.9560481549398502921 z final -29.997404317528943096 29.997404317528943096 xy final 0.023512968284295800853 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 8.9560481549398502921 z final -29.997404317528943096 29.997404317528943096 xy final 0.023512968284295800853 xz final -0.26922151838629865273 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7486597989883936322 7.7486597989883936322 y final -8.9560481549398502921 8.9560481549398502921 z final -29.997404317528943096 29.997404317528943096 xy final 0.023512968284295800853 xz final -0.26922151838629865273 yz final 0.54111626239387722315 remap Changing box ... triclinic box = (-7.7486598 -8.9538007 -29.989877) to (7.7486598 8.9538007 29.989877) with tilt (0.023507068 -0.26915396 0.54098047) triclinic box = (-7.7486598 -8.9560482 -29.989877) to (7.7486598 8.9560482 29.989877) with tilt (0.023507068 -0.26915396 0.54098047) triclinic box = (-7.7486598 -8.9560482 -29.997404) to (7.7486598 8.9560482 29.997404) with tilt (0.023507068 -0.26915396 0.54098047) triclinic box = (-7.7486598 -8.9560482 -29.997404) to (7.7486598 8.9560482 29.997404) with tilt (0.023512968 -0.26915396 0.54098047) triclinic box = (-7.7486598 -8.9560482 -29.997404) to (7.7486598 8.9560482 29.997404) with tilt (0.023512968 -0.26922152 0.54098047) triclinic box = (-7.7486598 -8.9560482 -29.997404) to (7.7486598 8.9560482 29.997404) with tilt (0.023512968 -0.26922152 0.54111626) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000764 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003152547 estimated relative force accuracy = 9.4938016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.21425067 -7.1088543 11619.156 12510.121 25248.557 -161.38581 -807.17386 998.39116 -163.93407 11467.215 12346.529 24918.388 -159.27541 -796.61867 985.33546 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739596 ave 739596 max 739596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739596 Ave neighs/atom = 513.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16244.04439554358396 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 -7.7506042556506242747 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 8.958295594878354251 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 8.958295594878354251 z final -30.004931897031465127 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 8.958295594878354251 z final -30.004931897031465127 30.004931897031465127 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 8.958295594878354251 z final -30.004931897031465127 30.004931897031465127 xy final 0.023518868652748575743 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 8.958295594878354251 z final -30.004931897031465127 30.004931897031465127 xy final 0.023518868652748575743 xz final -0.26928907711111332857 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506042556506242747 7.7506042556506242747 y final -8.958295594878354251 8.958295594878354251 z final -30.004931897031465127 30.004931897031465127 xy final 0.023518868652748575743 xz final -0.26928907711111332857 yz final 0.54125205066549431088 remap Changing box ... triclinic box = (-7.7506043 -8.9560482 -29.997404) to (7.7506043 8.9560482 29.997404) with tilt (0.023512968 -0.26922152 0.54111626) triclinic box = (-7.7506043 -8.9582956 -29.997404) to (7.7506043 8.9582956 29.997404) with tilt (0.023512968 -0.26922152 0.54111626) triclinic box = (-7.7506043 -8.9582956 -30.004932) to (7.7506043 8.9582956 30.004932) with tilt (0.023512968 -0.26922152 0.54111626) triclinic box = (-7.7506043 -8.9582956 -30.004932) to (7.7506043 8.9582956 30.004932) with tilt (0.023518869 -0.26922152 0.54111626) triclinic box = (-7.7506043 -8.9582956 -30.004932) to (7.7506043 8.9582956 30.004932) with tilt (0.023518869 -0.26928908 0.54111626) triclinic box = (-7.7506043 -8.9582956 -30.004932) to (7.7506043 8.9582956 30.004932) with tilt (0.023518869 -0.26928908 0.54125205) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999443 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031548117 estimated relative force accuracy = 9.5006218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.19999583 -7.1089379 9765.5409 10610.755 23559.837 -126.82906 -770.75577 932.03478 -163.936 9637.8395 10472.001 23251.751 -125.17055 -760.67681 919.84681 Loop time of 4.41e-07 on 1 procs for 0 steps with 1440 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739092 ave 739092 max 739092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739092 Ave neighs/atom = 513.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14453.863955149212416 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 -7.7525487123128549172 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 8.96054303481685821 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 8.96054303481685821 z final -30.012459476533980052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 8.96054303481685821 z final -30.012459476533980052 30.012459476533980052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 8.96054303481685821 z final -30.012459476533980052 30.012459476533980052 xy final 0.023524769021201347163 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 8.96054303481685821 z final -30.012459476533980052 30.012459476533980052 xy final 0.023524769021201347163 xz final -0.2693566358359279489 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7525487123128549172 7.7525487123128549172 y final -8.96054303481685821 8.96054303481685821 z final -30.012459476533980052 30.012459476533980052 xy final 0.023524769021201347163 xz final -0.2693566358359279489 yz final 0.54138783893711139861 remap Changing box ... triclinic box = (-7.7525487 -8.9582956 -30.004932) to (7.7525487 8.9582956 30.004932) with tilt (0.023518869 -0.26928908 0.54125205) triclinic box = (-7.7525487 -8.960543 -30.004932) to (7.7525487 8.960543 30.004932) with tilt (0.023518869 -0.26928908 0.54125205) triclinic box = (-7.7525487 -8.960543 -30.012459) to (7.7525487 8.960543 30.012459) with tilt (0.023518869 -0.26928908 0.54125205) triclinic box = (-7.7525487 -8.960543 -30.012459) to (7.7525487 8.960543 30.012459) with tilt (0.023524769 -0.26928908 0.54125205) triclinic box = (-7.7525487 -8.960543 -30.012459) to (7.7525487 8.960543 30.012459) with tilt (0.023524769 -0.26935664 0.54125205) triclinic box = (-7.7525487 -8.960543 -30.012459) to (7.7525487 8.960543 30.012459) with tilt (0.023524769 -0.26935664 0.54138784) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998123 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031570777 estimated relative force accuracy = 9.5074457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.18574021 -7.109012 7913.3199 8713.5025 21873.024 -92.465639 -734.24905 865.70549 -163.93771 7809.8396 8599.5583 21586.996 -91.25649 -724.64747 854.38489 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12982 ave 12982 max 12982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738396 ave 738396 max 738396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738396 Ave neighs/atom = 512.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12665.464596491425254 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 -7.7544931689750846715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 8.9627904747553621689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 8.9627904747553621689 z final -30.019987056036494977 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 8.9627904747553621689 z final -30.019987056036494977 30.019987056036494977 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 8.9627904747553621689 z final -30.019987056036494977 30.019987056036494977 xy final 0.023530669389654118584 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 8.9627904747553621689 z final -30.019987056036494977 30.019987056036494977 xy final 0.023530669389654118584 xz final -0.26942419456074256923 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7544931689750846715 7.7544931689750846715 y final -8.9627904747553621689 8.9627904747553621689 z final -30.019987056036494977 30.019987056036494977 xy final 0.023530669389654118584 xz final -0.26942419456074256923 yz final 0.54152362720872837532 remap Changing box ... triclinic box = (-7.7544932 -8.960543 -30.012459) to (7.7544932 8.960543 30.012459) with tilt (0.023524769 -0.26935664 0.54138784) triclinic box = (-7.7544932 -8.9627905 -30.012459) to (7.7544932 8.9627905 30.012459) with tilt (0.023524769 -0.26935664 0.54138784) triclinic box = (-7.7544932 -8.9627905 -30.019987) to (7.7544932 8.9627905 30.019987) with tilt (0.023524769 -0.26935664 0.54138784) triclinic box = (-7.7544932 -8.9627905 -30.019987) to (7.7544932 8.9627905 30.019987) with tilt (0.023530669 -0.26935664 0.54138784) triclinic box = (-7.7544932 -8.9627905 -30.019987) to (7.7544932 8.9627905 30.019987) with tilt (0.023530669 -0.26942419 0.54138784) triclinic box = (-7.7544932 -8.9627905 -30.019987) to (7.7544932 8.9627905 30.019987) with tilt (0.023530669 -0.26942419 0.54152363) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996802 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031593449 estimated relative force accuracy = 9.5142735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.17148337 -7.1090759 6063.3136 6817.9665 20187.628 -57.904737 -697.98587 799.45577 -163.93919 5984.0253 6728.8097 19923.64 -57.147532 -688.85849 789.0015 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 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: 737760 ave 737760 max 737760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737760 Ave neighs/atom = 512.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10878.824845235729299 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 -7.756437625637315314 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 8.9650379146938661279 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 8.9650379146938661279 z final -30.027514635539009902 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 8.9650379146938661279 z final -30.027514635539009902 30.027514635539009902 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 8.9650379146938661279 z final -30.027514635539009902 30.027514635539009902 xy final 0.023536569758106886535 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 8.9650379146938661279 z final -30.027514635539009902 30.027514635539009902 xy final 0.023536569758106886535 xz final -0.26949175328555718956 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.756437625637315314 7.756437625637315314 y final -8.9650379146938661279 8.9650379146938661279 z final -30.027514635539009902 30.027514635539009902 xy final 0.023536569758106886535 xz final -0.26949175328555718956 yz final 0.54165941548034535202 remap Changing box ... triclinic box = (-7.7564376 -8.9627905 -30.019987) to (7.7564376 8.9627905 30.019987) with tilt (0.023530669 -0.26942419 0.54152363) triclinic box = (-7.7564376 -8.9650379 -30.019987) to (7.7564376 8.9650379 30.019987) with tilt (0.023530669 -0.26942419 0.54152363) triclinic box = (-7.7564376 -8.9650379 -30.027515) to (7.7564376 8.9650379 30.027515) with tilt (0.023530669 -0.26942419 0.54152363) triclinic box = (-7.7564376 -8.9650379 -30.027515) to (7.7564376 8.9650379 30.027515) with tilt (0.02353657 -0.26942419 0.54152363) triclinic box = (-7.7564376 -8.9650379 -30.027515) to (7.7564376 8.9650379 30.027515) with tilt (0.02353657 -0.26949175 0.54152363) triclinic box = (-7.7564376 -8.9650379 -30.027515) to (7.7564376 8.9650379 30.027515) with tilt (0.02353657 -0.26949175 0.54165942) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995482 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031616134 estimated relative force accuracy = 9.5211049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.15722369 -7.1091305 4214.4762 4924.1059 18504.234 -23.359026 -661.65935 733.29043 -163.94045 4159.3647 4859.7147 18262.259 -23.053567 -653.00701 723.70138 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736944 ave 736944 max 736944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736944 Ave neighs/atom = 511.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9093.7794484322821518 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 -7.7583820822995459565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 8.9672853546323718632 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 8.9672853546323718632 z final -30.035042215041531932 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 8.9672853546323718632 z final -30.035042215041531932 30.035042215041531932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 8.9672853546323718632 z final -30.035042215041531932 30.035042215041531932 xy final 0.023542470126559661425 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 8.9672853546323718632 z final -30.035042215041531932 30.035042215041531932 xy final 0.023542470126559661425 xz final -0.2695593120103718654 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7583820822995459565 7.7583820822995459565 y final -8.9672853546323718632 8.9672853546323718632 z final -30.035042215041531932 30.035042215041531932 xy final 0.023542470126559661425 xz final -0.2695593120103718654 yz final 0.54179520375196243975 remap Changing box ... triclinic box = (-7.7583821 -8.9650379 -30.027515) to (7.7583821 8.9650379 30.027515) with tilt (0.02353657 -0.26949175 0.54165942) triclinic box = (-7.7583821 -8.9672854 -30.027515) to (7.7583821 8.9672854 30.027515) with tilt (0.02353657 -0.26949175 0.54165942) triclinic box = (-7.7583821 -8.9672854 -30.035042) to (7.7583821 8.9672854 30.035042) with tilt (0.02353657 -0.26949175 0.54165942) triclinic box = (-7.7583821 -8.9672854 -30.035042) to (7.7583821 8.9672854 30.035042) with tilt (0.02354247 -0.26949175 0.54165942) triclinic box = (-7.7583821 -8.9672854 -30.035042) to (7.7583821 8.9672854 30.035042) with tilt (0.02354247 -0.26955931 0.54165942) triclinic box = (-7.7583821 -8.9672854 -30.035042) to (7.7583821 8.9672854 30.035042) with tilt (0.02354247 -0.26955931 0.5417952) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994162 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031638832 estimated relative force accuracy = 9.5279402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.14296138 -7.1091755 2367.2992 3032.1555 16822.201 11.098668 -625.36906 667.14397 -163.94148 2336.3427 2992.5048 16602.221 10.953534 -617.19128 658.4199 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736572 ave 736572 max 736572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736572 Ave neighs/atom = 511.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7310.3562215713509431 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 -7.760326538961776599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 8.9695327945708758222 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 8.9695327945708758222 z final -30.042569794544046857 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 8.9695327945708758222 z final -30.042569794544046857 30.042569794544046857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 8.9695327945708758222 z final -30.042569794544046857 30.042569794544046857 xy final 0.023548370495012432846 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 8.9695327945708758222 z final -30.042569794544046857 30.042569794544046857 xy final 0.023548370495012432846 xz final -0.26962687073518648573 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.760326538961776599 7.760326538961776599 y final -8.9695327945708758222 8.9695327945708758222 z final -30.042569794544046857 30.042569794544046857 xy final 0.023548370495012432846 xz final -0.26962687073518648573 yz final 0.54193099202357952748 remap Changing box ... triclinic box = (-7.7603265 -8.9672854 -30.035042) to (7.7603265 8.9672854 30.035042) with tilt (0.02354247 -0.26955931 0.5417952) triclinic box = (-7.7603265 -8.9695328 -30.035042) to (7.7603265 8.9695328 30.035042) with tilt (0.02354247 -0.26955931 0.5417952) triclinic box = (-7.7603265 -8.9695328 -30.04257) to (7.7603265 8.9695328 30.04257) with tilt (0.02354247 -0.26955931 0.5417952) triclinic box = (-7.7603265 -8.9695328 -30.04257) to (7.7603265 8.9695328 30.04257) with tilt (0.02354837 -0.26955931 0.5417952) triclinic box = (-7.7603265 -8.9695328 -30.04257) to (7.7603265 8.9695328 30.04257) with tilt (0.02354837 -0.26962687 0.5417952) triclinic box = (-7.7603265 -8.9695328 -30.04257) to (7.7603265 8.9695328 30.04257) with tilt (0.02354837 -0.26962687 0.54193099) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992842 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031661541 estimated relative force accuracy = 9.5347792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.12869855 -7.1092092 522.55681 1143.1149 15142.081 45.020139 -589.0406 601.05733 -163.94226 515.72348 1128.1667 14944.072 44.431423 -581.33787 593.19747 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736200 ave 736200 max 736200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736200 Ave neighs/atom = 511.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5529.320641255539158 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 -7.7622709956240072415 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 8.9717802345093797811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 8.9717802345093797811 z final -30.050097374046561782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 8.9717802345093797811 z final -30.050097374046561782 30.050097374046561782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 8.9717802345093797811 z final -30.050097374046561782 30.050097374046561782 xy final 0.023554270863465204267 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 8.9717802345093797811 z final -30.050097374046561782 30.050097374046561782 xy final 0.023554270863465204267 xz final -0.26969442946000110606 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7622709956240072415 7.7622709956240072415 y final -8.9717802345093797811 8.9717802345093797811 z final -30.050097374046561782 30.050097374046561782 xy final 0.023554270863465204267 xz final -0.26969442946000110606 yz final 0.54206678029519650419 remap Changing box ... triclinic box = (-7.762271 -8.9695328 -30.04257) to (7.762271 8.9695328 30.04257) with tilt (0.02354837 -0.26962687 0.54193099) triclinic box = (-7.762271 -8.9717802 -30.04257) to (7.762271 8.9717802 30.04257) with tilt (0.02354837 -0.26962687 0.54193099) triclinic box = (-7.762271 -8.9717802 -30.050097) to (7.762271 8.9717802 30.050097) with tilt (0.02354837 -0.26962687 0.54193099) triclinic box = (-7.762271 -8.9717802 -30.050097) to (7.762271 8.9717802 30.050097) with tilt (0.023554271 -0.26962687 0.54193099) triclinic box = (-7.762271 -8.9717802 -30.050097) to (7.762271 8.9717802 30.050097) with tilt (0.023554271 -0.26969443 0.54193099) triclinic box = (-7.762271 -8.9717802 -30.050097) to (7.762271 8.9717802 30.050097) with tilt (0.023554271 -0.26969443 0.54206678) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991523 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031684264 estimated relative force accuracy = 9.5416219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.1144336 -7.1092348 -1321.1117 -745.40935 13463.305 79.426837 -552.8155 535.02261 -163.94285 -1303.8359 -735.66183 13287.249 78.388193 -545.58648 528.02626 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12932 ave 12932 max 12932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735480 ave 735480 max 735480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735480 Ave neighs/atom = 510.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3749.2504653014357245 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 -7.7642154522862369959 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 8.9740276744478837401 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 8.9740276744478837401 z final -30.057624953549076707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 8.9740276744478837401 z final -30.057624953549076707 30.057624953549076707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 8.9740276744478837401 z final -30.057624953549076707 30.057624953549076707 xy final 0.023560171231917975687 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 8.9740276744478837401 z final -30.057624953549076707 30.057624953549076707 xy final 0.023560171231917975687 xz final -0.26976198818481572639 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642154522862369959 7.7642154522862369959 y final -8.9740276744478837401 8.9740276744478837401 z final -30.057624953549076707 30.057624953549076707 xy final 0.023560171231917975687 xz final -0.26976198818481572639 yz final 0.5422025685668134809 remap Changing box ... triclinic box = (-7.7642155 -8.9717802 -30.050097) to (7.7642155 8.9717802 30.050097) with tilt (0.023554271 -0.26969443 0.54206678) triclinic box = (-7.7642155 -8.9740277 -30.050097) to (7.7642155 8.9740277 30.050097) with tilt (0.023554271 -0.26969443 0.54206678) triclinic box = (-7.7642155 -8.9740277 -30.057625) to (7.7642155 8.9740277 30.057625) with tilt (0.023554271 -0.26969443 0.54206678) triclinic box = (-7.7642155 -8.9740277 -30.057625) to (7.7642155 8.9740277 30.057625) with tilt (0.023560171 -0.26969443 0.54206678) triclinic box = (-7.7642155 -8.9740277 -30.057625) to (7.7642155 8.9740277 30.057625) with tilt (0.023560171 -0.26976199 0.54206678) triclinic box = (-7.7642155 -8.9740277 -30.057625) to (7.7642155 8.9740277 30.057625) with tilt (0.023560171 -0.26976199 0.54220257) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990203 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031706998 estimated relative force accuracy = 9.5484684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.10016647 -7.10925 -3162.8489 -2631.7821 11786.384 113.80459 -516.64046 469.07414 -163.9432 -3121.4891 -2597.367 11632.257 112.31639 -509.88449 462.94018 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12916 ave 12916 max 12916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735024 ave 735024 max 735024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735024 Ave neighs/atom = 510.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1971.1334827440796289 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 -7.7661599089484685265 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final 0.023566071600370750577 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final 0.023566071600370750577 xz final -0.26982954690963034672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final 0.023566071600370750577 xz final -0.26982954690963034672 yz final 0.54233835683843056863 remap Changing box ... triclinic box = (-7.7661599 -8.9740277 -30.057625) to (7.7661599 8.9740277 30.057625) with tilt (0.023560171 -0.26976199 0.54220257) triclinic box = (-7.7661599 -8.9762751 -30.057625) to (7.7661599 8.9762751 30.057625) with tilt (0.023560171 -0.26976199 0.54220257) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023560171 -0.26976199 0.54220257) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023566072 -0.26976199 0.54220257) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023566072 -0.26982955 0.54220257) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023566072 -0.26982955 0.54233836) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988884 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031729746 estimated relative force accuracy = 9.5553187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.085898212 -7.1092558 -5002.7311 -4516.4225 10111.19 148.06846 -480.62492 403.10643 -163.94333 -4937.3117 -4457.3624 9978.9683 146.13221 -474.33992 397.83511 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12898 ave 12898 max 12898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734688 ave 734688 max 734688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734688 Ave neighs/atom = 510.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 194.76474384530129669 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 -7.7681043656106982809 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 8.9785225543248934343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 8.9785225543248934343 z final -30.072680112554113663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 8.9785225543248934343 z final -30.072680112554113663 30.072680112554113663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 8.9785225543248934343 z final -30.072680112554113663 30.072680112554113663 xy final 0.023571971968823521998 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 8.9785225543248934343 z final -30.072680112554113663 30.072680112554113663 xy final 0.023571971968823521998 xz final -0.26989710563444496705 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681043656106982809 7.7681043656106982809 y final -8.9785225543248934343 8.9785225543248934343 z final -30.072680112554113663 30.072680112554113663 xy final 0.023571971968823521998 xz final -0.26989710563444496705 yz final 0.54247414511004765636 remap Changing box ... triclinic box = (-7.7681044 -8.9762751 -30.065153) to (7.7681044 8.9762751 30.065153) with tilt (0.023566072 -0.26982955 0.54233836) triclinic box = (-7.7681044 -8.9785226 -30.065153) to (7.7681044 8.9785226 30.065153) with tilt (0.023566072 -0.26982955 0.54233836) triclinic box = (-7.7681044 -8.9785226 -30.07268) to (7.7681044 8.9785226 30.07268) with tilt (0.023566072 -0.26982955 0.54233836) triclinic box = (-7.7681044 -8.9785226 -30.07268) to (7.7681044 8.9785226 30.07268) with tilt (0.023571972 -0.26982955 0.54233836) triclinic box = (-7.7681044 -8.9785226 -30.07268) to (7.7681044 8.9785226 30.07268) with tilt (0.023571972 -0.26989711 0.54233836) triclinic box = (-7.7681044 -8.9785226 -30.07268) to (7.7681044 8.9785226 30.07268) with tilt (0.023571972 -0.26989711 0.54247415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987565 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031752505 estimated relative force accuracy = 9.5621727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.071628263 -7.1092519 -6840.965 -6399.2149 8437.4403 182.33928 -444.52372 337.25432 -163.94324 -6751.5075 -6315.5341 8327.1061 179.95487 -438.7108 332.84413 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734184 ave 734184 max 734184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734184 Ave neighs/atom = 509.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 8.9807699942633973933 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 8.9807699942633973933 z final -30.080207692056628588 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 8.9807699942633973933 z final -30.080207692056628588 30.080207692056628588 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 8.9807699942633973933 z final -30.080207692056628588 30.080207692056628588 xy final 0.023577872337276293419 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 8.9807699942633973933 z final -30.080207692056628588 30.080207692056628588 xy final 0.023577872337276293419 xz final -0.26996466435925958738 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700488222729289234 7.7700488222729289234 y final -8.9807699942633973933 8.9807699942633973933 z final -30.080207692056628588 30.080207692056628588 xy final 0.023577872337276293419 xz final -0.26996466435925958738 yz final 0.54260993338166463307 remap Changing box ... triclinic box = (-7.7700488 -8.9785226 -30.07268) to (7.7700488 8.9785226 30.07268) with tilt (0.023571972 -0.26989711 0.54247415) triclinic box = (-7.7700488 -8.98077 -30.07268) to (7.7700488 8.98077 30.07268) with tilt (0.023571972 -0.26989711 0.54247415) triclinic box = (-7.7700488 -8.98077 -30.080208) to (7.7700488 8.98077 30.080208) with tilt (0.023571972 -0.26989711 0.54247415) triclinic box = (-7.7700488 -8.98077 -30.080208) to (7.7700488 8.98077 30.080208) with tilt (0.023577872 -0.26989711 0.54247415) triclinic box = (-7.7700488 -8.98077 -30.080208) to (7.7700488 8.98077 30.080208) with tilt (0.023577872 -0.26996466 0.54247415) triclinic box = (-7.7700488 -8.98077 -30.080208) to (7.7700488 8.98077 30.080208) with tilt (0.023577872 -0.26996466 0.54260993) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986247 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031775277 estimated relative force accuracy = 9.5690304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.057356278 -7.1092384 -8677.4736 -8280.2959 6765.3735 216.5591 -408.414 271.44081 -163.94293 -8564.0006 -8172.0167 6676.9046 213.72722 -403.07328 267.89126 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733668 ave 733668 max 733668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733668 Ave neighs/atom = 509.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 8.9830174342019013523 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 8.9830174342019013523 z final -30.087735271559143513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 8.9830174342019013523 z final -30.087735271559143513 30.087735271559143513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 8.9830174342019013523 z final -30.087735271559143513 30.087735271559143513 xy final 0.02358377270572906137 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 8.9830174342019013523 z final -30.087735271559143513 30.087735271559143513 xy final 0.02358377270572906137 xz final -0.27003222308407420771 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7719932789351586777 7.7719932789351586777 y final -8.9830174342019013523 8.9830174342019013523 z final -30.087735271559143513 30.087735271559143513 xy final 0.02358377270572906137 xz final -0.27003222308407420771 yz final 0.54274572165328160978 remap Changing box ... triclinic box = (-7.7719933 -8.98077 -30.080208) to (7.7719933 8.98077 30.080208) with tilt (0.023577872 -0.26996466 0.54260993) triclinic box = (-7.7719933 -8.9830174 -30.080208) to (7.7719933 8.9830174 30.080208) with tilt (0.023577872 -0.26996466 0.54260993) triclinic box = (-7.7719933 -8.9830174 -30.087735) to (7.7719933 8.9830174 30.087735) with tilt (0.023577872 -0.26996466 0.54260993) triclinic box = (-7.7719933 -8.9830174 -30.087735) to (7.7719933 8.9830174 30.087735) with tilt (0.023583773 -0.26996466 0.54260993) triclinic box = (-7.7719933 -8.9830174 -30.087735) to (7.7719933 8.9830174 30.087735) with tilt (0.023583773 -0.27003222 0.54260993) triclinic box = (-7.7719933 -8.9830174 -30.087735) to (7.7719933 8.9830174 30.087735) with tilt (0.023583773 -0.27003222 0.54274572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984928 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031798062 estimated relative force accuracy = 9.5758919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.043082562 -7.1092147 -10511.989 -10159.374 5094.9922 250.66376 -372.35015 205.72406 -163.94239 -10374.527 -10026.523 5028.3663 247.3859 -367.48103 203.03386 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 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 = 509.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 8.9852648741404070876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 8.9852648741404070876 z final -30.095262851061661991 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 8.9852648741404070876 z final -30.095262851061661991 30.095262851061661991 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 8.9852648741404070876 z final -30.095262851061661991 30.095262851061661991 xy final 0.02358967307418183626 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 8.9852648741404070876 z final -30.095262851061661991 30.095262851061661991 xy final 0.02358967307418183626 xz final -0.27009978180888888355 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739377355973902084 7.7739377355973902084 y final -8.9852648741404070876 8.9852648741404070876 z final -30.095262851061661991 30.095262851061661991 xy final 0.02358967307418183626 xz final -0.27009978180888888355 yz final 0.54288150992489869751 remap Changing box ... triclinic box = (-7.7739377 -8.9830174 -30.087735) to (7.7739377 8.9830174 30.087735) with tilt (0.023583773 -0.27003222 0.54274572) triclinic box = (-7.7739377 -8.9852649 -30.087735) to (7.7739377 8.9852649 30.087735) with tilt (0.023583773 -0.27003222 0.54274572) triclinic box = (-7.7739377 -8.9852649 -30.095263) to (7.7739377 8.9852649 30.095263) with tilt (0.023583773 -0.27003222 0.54274572) triclinic box = (-7.7739377 -8.9852649 -30.095263) to (7.7739377 8.9852649 30.095263) with tilt (0.023589673 -0.27003222 0.54274572) triclinic box = (-7.7739377 -8.9852649 -30.095263) to (7.7739377 8.9852649 30.095263) with tilt (0.023589673 -0.27009978 0.54274572) triclinic box = (-7.7739377 -8.9852649 -30.095263) to (7.7739377 8.9852649 30.095263) with tilt (0.023589673 -0.27009978 0.54288151) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898361 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031820859 estimated relative force accuracy = 9.5827572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.028807595 -7.1091809 -12344.644 -12036.657 3426.3525 284.76646 -336.26823 140.03302 -163.94161 -12183.216 -11879.257 3381.547 281.04264 -331.87094 138.20184 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732948 ave 732948 max 732948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732948 Ave neighs/atom = 508.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 8.9875123140789110465 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 8.9875123140789110465 z final -30.102790430564180468 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 8.9875123140789110465 z final -30.102790430564180468 30.102790430564180468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 8.9875123140789110465 z final -30.102790430564180468 30.102790430564180468 xy final 0.02359557344263460768 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 8.9875123140789110465 z final -30.102790430564180468 30.102790430564180468 xy final 0.02359557344263460768 xz final -0.27016734053370350388 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758821922596199627 7.7758821922596199627 y final -8.9875123140789110465 8.9875123140789110465 z final -30.102790430564180468 30.102790430564180468 xy final 0.02359557344263460768 xz final -0.27016734053370350388 yz final 0.54301729819651578524 remap Changing box ... triclinic box = (-7.7758822 -8.9852649 -30.095263) to (7.7758822 8.9852649 30.095263) with tilt (0.023589673 -0.27009978 0.54288151) triclinic box = (-7.7758822 -8.9875123 -30.095263) to (7.7758822 8.9875123 30.095263) with tilt (0.023589673 -0.27009978 0.54288151) triclinic box = (-7.7758822 -8.9875123 -30.10279) to (7.7758822 8.9875123 30.10279) with tilt (0.023589673 -0.27009978 0.54288151) triclinic box = (-7.7758822 -8.9875123 -30.10279) to (7.7758822 8.9875123 30.10279) with tilt (0.023595573 -0.27009978 0.54288151) triclinic box = (-7.7758822 -8.9875123 -30.10279) to (7.7758822 8.9875123 30.10279) with tilt (0.023595573 -0.27016734 0.54288151) triclinic box = (-7.7758822 -8.9875123 -30.10279) to (7.7758822 8.9875123 30.10279) with tilt (0.023595573 -0.27016734 0.5430173) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982292 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031843669 estimated relative force accuracy = 9.5896263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.014530522 -7.1091379 -14175.771 -13912.147 1759.249 318.87019 -300.28859 74.459294 -163.94062 -13990.398 -13730.222 1736.2438 314.70041 -296.36179 73.48561 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12860 ave 12860 max 12860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732564 ave 732564 max 732564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732564 Ave neighs/atom = 508.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 8.9897597540174150055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 8.9897597540174150055 z final -30.110318010066695393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 8.9897597540174150055 z final -30.110318010066695393 30.110318010066695393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 8.9897597540174150055 z final -30.110318010066695393 30.110318010066695393 xy final 0.023601473811087379101 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 8.9897597540174150055 z final -30.110318010066695393 30.110318010066695393 xy final 0.023601473811087379101 xz final -0.27023489925851812421 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778266489218506052 7.7778266489218506052 y final -8.9897597540174150055 8.9897597540174150055 z final -30.110318010066695393 30.110318010066695393 xy final 0.023601473811087379101 xz final -0.27023489925851812421 yz final 0.54315308646813276194 remap Changing box ... triclinic box = (-7.7778266 -8.9875123 -30.10279) to (7.7778266 8.9875123 30.10279) with tilt (0.023595573 -0.27016734 0.5430173) triclinic box = (-7.7778266 -8.9897598 -30.10279) to (7.7778266 8.9897598 30.10279) with tilt (0.023595573 -0.27016734 0.5430173) triclinic box = (-7.7778266 -8.9897598 -30.110318) to (7.7778266 8.9897598 30.110318) with tilt (0.023595573 -0.27016734 0.5430173) triclinic box = (-7.7778266 -8.9897598 -30.110318) to (7.7778266 8.9897598 30.110318) with tilt (0.023601474 -0.27016734 0.5430173) triclinic box = (-7.7778266 -8.9897598 -30.110318) to (7.7778266 8.9897598 30.110318) with tilt (0.023601474 -0.2702349 0.5430173) triclinic box = (-7.7778266 -8.9897598 -30.110318) to (7.7778266 8.9897598 30.110318) with tilt (0.023601474 -0.2702349 0.54315309) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980974 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031866491 estimated relative force accuracy = 9.5964991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.00031652635 -7.1090844 -16004.812 -15785.751 93.884897 352.91022 -264.2142 8.8929246 -163.93938 -15795.521 -15579.325 92.657189 348.29531 -260.75914 8.7766342 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731808 ave 731808 max 731808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731808 Ave neighs/atom = 508.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 8.9920071939559207408 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 8.9920071939559207408 z final -30.117845589569213871 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 8.9920071939559207408 z final -30.117845589569213871 30.117845589569213871 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 8.9920071939559207408 z final -30.117845589569213871 30.117845589569213871 xy final 0.023607374179540153991 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 8.9920071939559207408 z final -30.117845589569213871 30.117845589569213871 xy final 0.023607374179540153991 xz final -0.27030245798333280005 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7797711055840821359 7.7797711055840821359 y final -8.9920071939559207408 8.9920071939559207408 z final -30.117845589569213871 30.117845589569213871 xy final 0.023607374179540153991 xz final -0.27030245798333280005 yz final 0.54328887473974984967 remap Changing box ... triclinic box = (-7.7797711 -8.9897598 -30.110318) to (7.7797711 8.9897598 30.110318) with tilt (0.023601474 -0.2702349 0.54315309) triclinic box = (-7.7797711 -8.9920072 -30.110318) to (7.7797711 8.9920072 30.110318) with tilt (0.023601474 -0.2702349 0.54315309) triclinic box = (-7.7797711 -8.9920072 -30.117846) to (7.7797711 8.9920072 30.117846) with tilt (0.023601474 -0.2702349 0.54315309) triclinic box = (-7.7797711 -8.9920072 -30.117846) to (7.7797711 8.9920072 30.117846) with tilt (0.023607374 -0.2702349 0.54315309) triclinic box = (-7.7797711 -8.9920072 -30.117846) to (7.7797711 8.9920072 30.117846) with tilt (0.023607374 -0.27030246 0.54315309) triclinic box = (-7.7797711 -8.9920072 -30.117846) to (7.7797711 8.9920072 30.117846) with tilt (0.023607374 -0.27030246 0.54328887) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979656 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031889325 estimated relative force accuracy = 9.6033756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.014531636 -7.1090212 -17832.304 -17656.949 -1569.7835 386.92359 -228.27427 -56.697233 -163.93793 -17599.116 -17426.054 -1549.2559 381.86389 -225.28918 -55.955818 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731148 ave 731148 max 731148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731148 Ave neighs/atom = 507.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 8.9942546338944229234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 8.9942546338944229234 z final -30.125373169071728796 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 8.9942546338944229234 z final -30.125373169071728796 30.125373169071728796 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 8.9942546338944229234 z final -30.125373169071728796 30.125373169071728796 xy final 0.023613274547992921942 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 8.9942546338944229234 z final -30.125373169071728796 30.125373169071728796 xy final 0.023613274547992921942 xz final -0.27037001670814736487 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817155622463110021 7.7817155622463110021 y final -8.9942546338944229234 8.9942546338944229234 z final -30.125373169071728796 30.125373169071728796 xy final 0.023613274547992921942 xz final -0.27037001670814736487 yz final 0.54342466301136682638 remap Changing box ... triclinic box = (-7.7817156 -8.9920072 -30.117846) to (7.7817156 8.9920072 30.117846) with tilt (0.023607374 -0.27030246 0.54328887) triclinic box = (-7.7817156 -8.9942546 -30.117846) to (7.7817156 8.9942546 30.117846) with tilt (0.023607374 -0.27030246 0.54328887) triclinic box = (-7.7817156 -8.9942546 -30.125373) to (7.7817156 8.9942546 30.125373) with tilt (0.023607374 -0.27030246 0.54328887) triclinic box = (-7.7817156 -8.9942546 -30.125373) to (7.7817156 8.9942546 30.125373) with tilt (0.023613275 -0.27030246 0.54328887) triclinic box = (-7.7817156 -8.9942546 -30.125373) to (7.7817156 8.9942546 30.125373) with tilt (0.023613275 -0.27037002 0.54328887) triclinic box = (-7.7817156 -8.9942546 -30.125373) to (7.7817156 8.9942546 30.125373) with tilt (0.023613275 -0.27037002 0.54342466) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978338 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031912172 estimated relative force accuracy = 9.6102559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.028810642 -7.1089475 -19657.836 -19526.618 -3231.6008 420.75334 -192.25501 -122.39623 -163.93622 -19400.776 -19271.274 -3189.342 415.25126 -189.74094 -120.79568 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730560 ave 730560 max 730560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730560 Ave neighs/atom = 507.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 8.9965020738329286587 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 8.9965020738329286587 z final -30.132900748574247274 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 8.9965020738329286587 z final -30.132900748574247274 30.132900748574247274 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 8.9965020738329286587 z final -30.132900748574247274 30.132900748574247274 xy final 0.023619174916445696832 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 8.9965020738329286587 z final -30.132900748574247274 30.132900748574247274 xy final 0.023619174916445696832 xz final -0.27043757543296204071 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836600189085425328 7.7836600189085425328 y final -8.9965020738329286587 8.9965020738329286587 z final -30.132900748574247274 30.132900748574247274 xy final 0.023619174916445696832 xz final -0.27043757543296204071 yz final 0.54356045128298391411 remap Changing box ... triclinic box = (-7.78366 -8.9942546 -30.125373) to (7.78366 8.9942546 30.125373) with tilt (0.023613275 -0.27037002 0.54342466) triclinic box = (-7.78366 -8.9965021 -30.125373) to (7.78366 8.9965021 30.125373) with tilt (0.023613275 -0.27037002 0.54342466) triclinic box = (-7.78366 -8.9965021 -30.132901) to (7.78366 8.9965021 30.132901) with tilt (0.023613275 -0.27037002 0.54342466) triclinic box = (-7.78366 -8.9965021 -30.132901) to (7.78366 8.9965021 30.132901) with tilt (0.023619175 -0.27037002 0.54342466) triclinic box = (-7.78366 -8.9965021 -30.132901) to (7.78366 8.9965021 30.132901) with tilt (0.023619175 -0.27043758 0.54342466) triclinic box = (-7.78366 -8.9965021 -30.132901) to (7.78366 8.9965021 30.132901) with tilt (0.023619175 -0.27043758 0.54356045) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977021 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031935032 estimated relative force accuracy = 9.61714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.04309123 -7.1088648 -21481.599 -21394.762 -4891.7649 454.67459 -156.16971 -187.78934 -163.93432 -21200.689 -21114.989 -4827.7966 448.72893 -154.12753 -185.33367 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730284 ave 730284 max 730284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730284 Ave neighs/atom = 507.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 8.9987495137714308413 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 8.9987495137714308413 z final -30.140428328076758646 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 8.9987495137714308413 z final -30.140428328076758646 30.140428328076758646 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 8.9987495137714308413 z final -30.140428328076758646 30.140428328076758646 xy final 0.023625075284898464784 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 8.9987495137714308413 z final -30.140428328076758646 30.140428328076758646 xy final 0.023625075284898464784 xz final -0.27050513415777660553 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7856044755707713989 7.7856044755707713989 y final -8.9987495137714308413 8.9987495137714308413 z final -30.140428328076758646 30.140428328076758646 xy final 0.023625075284898464784 xz final -0.27050513415777660553 yz final 0.5436962395546007798 remap Changing box ... triclinic box = (-7.7856045 -8.9965021 -30.132901) to (7.7856045 8.9965021 30.132901) with tilt (0.023619175 -0.27043758 0.54356045) triclinic box = (-7.7856045 -8.9987495 -30.132901) to (7.7856045 8.9987495 30.132901) with tilt (0.023619175 -0.27043758 0.54356045) triclinic box = (-7.7856045 -8.9987495 -30.140428) to (7.7856045 8.9987495 30.140428) with tilt (0.023619175 -0.27043758 0.54356045) triclinic box = (-7.7856045 -8.9987495 -30.140428) to (7.7856045 8.9987495 30.140428) with tilt (0.023625075 -0.27043758 0.54356045) triclinic box = (-7.7856045 -8.9987495 -30.140428) to (7.7856045 8.9987495 30.140428) with tilt (0.023625075 -0.27050513 0.54356045) triclinic box = (-7.7856045 -8.9987495 -30.140428) to (7.7856045 8.9987495 30.140428) with tilt (0.023625075 -0.27050513 0.54369624) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975704 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031957904 estimated relative force accuracy = 9.6240278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.057373298 -7.1087721 -23303.797 -23261.145 -6550.4966 488.5778 -120.38167 -252.98092 -163.93218 -22999.059 -22956.965 -6464.8375 482.18879 -118.80748 -249.67276 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729276 ave 729276 max 729276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729276 Ave neighs/atom = 506.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 9.0009969537099365766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 9.0009969537099365766 z final -30.147955907579277124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 9.0009969537099365766 z final -30.147955907579277124 30.147955907579277124 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 9.0009969537099365766 z final -30.147955907579277124 30.147955907579277124 xy final 0.023630975653351236204 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 9.0009969537099365766 z final -30.147955907579277124 30.147955907579277124 xy final 0.023630975653351236204 xz final -0.27057269288259128137 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875489322330029296 7.7875489322330029296 y final -9.0009969537099365766 9.0009969537099365766 z final -30.147955907579277124 30.147955907579277124 xy final 0.023630975653351236204 xz final -0.27057269288259128137 yz final 0.54383202782621786753 remap Changing box ... triclinic box = (-7.7875489 -8.9987495 -30.140428) to (7.7875489 8.9987495 30.140428) with tilt (0.023625075 -0.27050513 0.54369624) triclinic box = (-7.7875489 -9.000997 -30.140428) to (7.7875489 9.000997 30.140428) with tilt (0.023625075 -0.27050513 0.54369624) triclinic box = (-7.7875489 -9.000997 -30.147956) to (7.7875489 9.000997 30.147956) with tilt (0.023625075 -0.27050513 0.54369624) triclinic box = (-7.7875489 -9.000997 -30.147956) to (7.7875489 9.000997 30.147956) with tilt (0.023630976 -0.27050513 0.54369624) triclinic box = (-7.7875489 -9.000997 -30.147956) to (7.7875489 9.000997 30.147956) with tilt (0.023630976 -0.27057269 0.54369624) triclinic box = (-7.7875489 -9.000997 -30.147956) to (7.7875489 9.000997 30.147956) with tilt (0.023630976 -0.27057269 0.54383203) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974387 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031980788 estimated relative force accuracy = 9.6309194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.07165776 -7.1086695 -25124.113 -25125.746 -8207.5633 522.57082 -84.667693 -318.31329 -163.92981 -24795.572 -24797.183 -8100.2352 515.7373 -83.560516 -314.15079 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728352 ave 728352 max 728352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728352 Ave neighs/atom = 505.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 9.0032443936484423119 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 9.0032443936484423119 z final -30.155483487081795602 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 9.0032443936484423119 z final -30.155483487081795602 30.155483487081795602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 9.0032443936484423119 z final -30.155483487081795602 30.155483487081795602 xy final 0.023636876021804011094 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 9.0032443936484423119 z final -30.155483487081795602 30.155483487081795602 xy final 0.023636876021804011094 xz final -0.2706402516074059017 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894933888952335721 7.7894933888952335721 y final -9.0032443936484423119 9.0032443936484423119 z final -30.155483487081795602 30.155483487081795602 xy final 0.023636876021804011094 xz final -0.2706402516074059017 yz final 0.54396781609783495526 remap Changing box ... triclinic box = (-7.7894934 -9.000997 -30.147956) to (7.7894934 9.000997 30.147956) with tilt (0.023630976 -0.27057269 0.54383203) triclinic box = (-7.7894934 -9.0032444 -30.147956) to (7.7894934 9.0032444 30.147956) with tilt (0.023630976 -0.27057269 0.54383203) triclinic box = (-7.7894934 -9.0032444 -30.155483) to (7.7894934 9.0032444 30.155483) with tilt (0.023630976 -0.27057269 0.54383203) triclinic box = (-7.7894934 -9.0032444 -30.155483) to (7.7894934 9.0032444 30.155483) with tilt (0.023636876 -0.27057269 0.54383203) triclinic box = (-7.7894934 -9.0032444 -30.155483) to (7.7894934 9.0032444 30.155483) with tilt (0.023636876 -0.27064025 0.54383203) triclinic box = (-7.7894934 -9.0032444 -30.155483) to (7.7894934 9.0032444 30.155483) with tilt (0.023636876 -0.27064025 0.54396782) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897307 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032003685 estimated relative force accuracy = 9.6378147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.085942738 -7.1085577 -26942.848 -26988.641 -9863.0321 556.45872 -48.914233 -383.57578 -163.92724 -26590.523 -26635.718 -9734.0559 549.18206 -48.274595 -378.55986 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727716 ave 727716 max 727716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727716 Ave neighs/atom = 505.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 9.0054918335869444945 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 9.0054918335869444945 z final -30.163011066584310527 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 9.0054918335869444945 z final -30.163011066584310527 30.163011066584310527 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 9.0054918335869444945 z final -30.163011066584310527 30.163011066584310527 xy final 0.023642776390256779045 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 9.0054918335869444945 z final -30.163011066584310527 30.163011066584310527 xy final 0.023642776390256779045 xz final -0.27070781033222052203 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914378455574633264 7.7914378455574633264 y final -9.0054918335869444945 9.0054918335869444945 z final -30.163011066584310527 30.163011066584310527 xy final 0.023642776390256779045 xz final -0.27070781033222052203 yz final 0.54410360436945193197 remap Changing box ... triclinic box = (-7.7914378 -9.0032444 -30.155483) to (7.7914378 9.0032444 30.155483) with tilt (0.023636876 -0.27064025 0.54396782) triclinic box = (-7.7914378 -9.0054918 -30.155483) to (7.7914378 9.0054918 30.155483) with tilt (0.023636876 -0.27064025 0.54396782) triclinic box = (-7.7914378 -9.0054918 -30.163011) to (7.7914378 9.0054918 30.163011) with tilt (0.023636876 -0.27064025 0.54396782) triclinic box = (-7.7914378 -9.0054918 -30.163011) to (7.7914378 9.0054918 30.163011) with tilt (0.023642776 -0.27064025 0.54396782) triclinic box = (-7.7914378 -9.0054918 -30.163011) to (7.7914378 9.0054918 30.163011) with tilt (0.023642776 -0.27070781 0.54396782) triclinic box = (-7.7914378 -9.0054918 -30.163011) to (7.7914378 9.0054918 30.163011) with tilt (0.023642776 -0.27070781 0.5441036) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971754 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032026595 estimated relative force accuracy = 9.6447138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.10022961 -7.1084353 -28759.205 -28849.497 -11516.884 589.97574 -13.218484 -448.70728 -163.92441 -28383.128 -28472.24 -11366.28 582.26079 -13.04563 -442.83966 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12812 ave 12812 max 12812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727356 ave 727356 max 727356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727356 Ave neighs/atom = 505.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 9.0077392735254502298 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 9.0077392735254502298 z final -30.170538646086829004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 9.0077392735254502298 z final -30.170538646086829004 30.170538646086829004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 9.0077392735254502298 z final -30.170538646086829004 30.170538646086829004 xy final 0.023648676758709553936 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 9.0077392735254502298 z final -30.170538646086829004 30.170538646086829004 xy final 0.023648676758709553936 xz final -0.27077536905703514236 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933823022196939689 7.7933823022196939689 y final -9.0077392735254502298 9.0077392735254502298 z final -30.170538646086829004 30.170538646086829004 xy final 0.023648676758709553936 xz final -0.27077536905703514236 yz final 0.5442393926410690197 remap Changing box ... triclinic box = (-7.7933823 -9.0054918 -30.163011) to (7.7933823 9.0054918 30.163011) with tilt (0.023642776 -0.27070781 0.5441036) triclinic box = (-7.7933823 -9.0077393 -30.163011) to (7.7933823 9.0077393 30.163011) with tilt (0.023642776 -0.27070781 0.5441036) triclinic box = (-7.7933823 -9.0077393 -30.170539) to (7.7933823 9.0077393 30.170539) with tilt (0.023642776 -0.27070781 0.5441036) triclinic box = (-7.7933823 -9.0077393 -30.170539) to (7.7933823 9.0077393 30.170539) with tilt (0.023648677 -0.27070781 0.5441036) triclinic box = (-7.7933823 -9.0077393 -30.170539) to (7.7933823 9.0077393 30.170539) with tilt (0.023648677 -0.27077537 0.5441036) triclinic box = (-7.7933823 -9.0077393 -30.170539) to (7.7933823 9.0077393 30.170539) with tilt (0.023648677 -0.27077537 0.54423939) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28970438 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032049517 estimated relative force accuracy = 9.6516167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.11451908 -7.108303 -30574.42 -30708.308 -13169.061 623.73609 22.369504 -513.94139 -163.92136 -30174.606 -30306.744 -12996.853 615.57966 22.076984 -507.22071 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726876 ave 726876 max 726876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726876 Ave neighs/atom = 504.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 9.0099867134639541888 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 9.0099867134639541888 z final -30.178066225589347482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 9.0099867134639541888 z final -30.178066225589347482 30.178066225589347482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 9.0099867134639541888 z final -30.178066225589347482 30.178066225589347482 xy final 0.023654577127162328826 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 9.0099867134639541888 z final -30.178066225589347482 30.178066225589347482 xy final 0.023654577127162328826 xz final -0.2708429277818498182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7953267588819254996 7.7953267588819254996 y final -9.0099867134639541888 9.0099867134639541888 z final -30.178066225589347482 30.178066225589347482 xy final 0.023654577127162328826 xz final -0.2708429277818498182 yz final 0.54437518091268610743 remap Changing box ... triclinic box = (-7.7953268 -9.0077393 -30.170539) to (7.7953268 9.0077393 30.170539) with tilt (0.023648677 -0.27077537 0.54423939) triclinic box = (-7.7953268 -9.0099867 -30.170539) to (7.7953268 9.0099867 30.170539) with tilt (0.023648677 -0.27077537 0.54423939) triclinic box = (-7.7953268 -9.0099867 -30.178066) to (7.7953268 9.0099867 30.178066) with tilt (0.023648677 -0.27077537 0.54423939) triclinic box = (-7.7953268 -9.0099867 -30.178066) to (7.7953268 9.0099867 30.178066) with tilt (0.023654577 -0.27077537 0.54423939) triclinic box = (-7.7953268 -9.0099867 -30.178066) to (7.7953268 9.0099867 30.178066) with tilt (0.023654577 -0.27084293 0.54423939) triclinic box = (-7.7953268 -9.0099867 -30.178066) to (7.7953268 9.0099867 30.178066) with tilt (0.023654577 -0.27084293 0.54437518) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969121 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032072451 estimated relative force accuracy = 9.6585233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.12880923 -7.108161 -32387.611 -32565.688 -14819.601 657.60019 57.903603 -578.95825 -163.91809 -31964.087 -32139.835 -14625.809 649.00092 57.146413 -571.38736 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725916 ave 725916 max 725916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725916 Ave neighs/atom = 504.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 9.0122341534024581478 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 9.0122341534024581478 z final -30.185593805091858854 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 9.0122341534024581478 z final -30.185593805091858854 30.185593805091858854 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 9.0122341534024581478 z final -30.185593805091858854 30.185593805091858854 xy final 0.023660477495615096777 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 9.0122341534024581478 z final -30.185593805091858854 30.185593805091858854 xy final 0.023660477495615096777 xz final -0.27091048650666438302 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.797271215544155254 7.797271215544155254 y final -9.0122341534024581478 9.0122341534024581478 z final -30.185593805091858854 30.185593805091858854 xy final 0.023660477495615096777 xz final -0.27091048650666438302 yz final 0.54451096918430308413 remap Changing box ... triclinic box = (-7.7972712 -9.0099867 -30.178066) to (7.7972712 9.0099867 30.178066) with tilt (0.023654577 -0.27084293 0.54437518) triclinic box = (-7.7972712 -9.0122342 -30.178066) to (7.7972712 9.0122342 30.178066) with tilt (0.023654577 -0.27084293 0.54437518) triclinic box = (-7.7972712 -9.0122342 -30.185594) to (7.7972712 9.0122342 30.185594) with tilt (0.023654577 -0.27084293 0.54437518) triclinic box = (-7.7972712 -9.0122342 -30.185594) to (7.7972712 9.0122342 30.185594) with tilt (0.023660477 -0.27084293 0.54437518) triclinic box = (-7.7972712 -9.0122342 -30.185594) to (7.7972712 9.0122342 30.185594) with tilt (0.023660477 -0.27091049 0.54437518) triclinic box = (-7.7972712 -9.0122342 -30.185594) to (7.7972712 9.0122342 30.185594) with tilt (0.023660477 -0.27091049 0.54451097) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967806 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032095398 estimated relative force accuracy = 9.6654337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.1431016 -7.1080097 -34199.33 -34421.376 -16468.495 691.28889 93.514522 -643.95651 -163.9146 -33752.114 -33971.257 -16253.141 682.24909 92.291658 -635.53566 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725172 ave 725172 max 725172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725172 Ave neighs/atom = 503.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 9.0144815933409638831 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 9.0144815933409638831 z final -30.193121384594380885 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 9.0144815933409638831 z final -30.193121384594380885 30.193121384594380885 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 9.0144815933409638831 z final -30.193121384594380885 30.193121384594380885 xy final 0.023666377864067871667 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 9.0144815933409638831 z final -30.193121384594380885 30.193121384594380885 xy final 0.023666377864067871667 xz final -0.27097804523147905886 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7992156722063858965 7.7992156722063858965 y final -9.0144815933409638831 9.0144815933409638831 z final -30.193121384594380885 30.193121384594380885 xy final 0.023666377864067871667 xz final -0.27097804523147905886 yz final 0.54464675745592017186 remap Changing box ... triclinic box = (-7.7992157 -9.0122342 -30.185594) to (7.7992157 9.0122342 30.185594) with tilt (0.023660477 -0.27091049 0.54451097) triclinic box = (-7.7992157 -9.0144816 -30.185594) to (7.7992157 9.0144816 30.185594) with tilt (0.023660477 -0.27091049 0.54451097) triclinic box = (-7.7992157 -9.0144816 -30.193121) to (7.7992157 9.0144816 30.193121) with tilt (0.023660477 -0.27091049 0.54451097) triclinic box = (-7.7992157 -9.0144816 -30.193121) to (7.7992157 9.0144816 30.193121) with tilt (0.023666378 -0.27091049 0.54451097) triclinic box = (-7.7992157 -9.0144816 -30.193121) to (7.7992157 9.0144816 30.193121) with tilt (0.023666378 -0.27097805 0.54451097) triclinic box = (-7.7992157 -9.0144816 -30.193121) to (7.7992157 9.0144816 30.193121) with tilt (0.023666378 -0.27097805 0.54464676) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896649 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032118357 estimated relative force accuracy = 9.6723479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.1573951 -7.1078472 -36009.2 -36274.091 -18115.783 725.27123 129.03654 -708.89042 -163.91085 -35538.318 -35799.744 -17878.888 715.78705 127.34916 -699.62045 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724356 ave 724356 max 724356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724356 Ave neighs/atom = 503.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 9.0167290332794660657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 9.0167290332794660657 z final -30.200648964096892257 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 9.0167290332794660657 z final -30.200648964096892257 30.200648964096892257 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 9.0167290332794660657 z final -30.200648964096892257 30.200648964096892257 xy final 0.023672278232520639618 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 9.0167290332794660657 z final -30.200648964096892257 30.200648964096892257 xy final 0.023672278232520639618 xz final -0.27104560395629362368 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8011601288686156508 7.8011601288686156508 y final -9.0167290332794660657 9.0167290332794660657 z final -30.200648964096892257 30.200648964096892257 xy final 0.023672278232520639618 xz final -0.27104560395629362368 yz final 0.54478254572753714857 remap Changing box ... triclinic box = (-7.8011601 -9.0144816 -30.193121) to (7.8011601 9.0144816 30.193121) with tilt (0.023666378 -0.27097805 0.54464676) triclinic box = (-7.8011601 -9.016729 -30.193121) to (7.8011601 9.016729 30.193121) with tilt (0.023666378 -0.27097805 0.54464676) triclinic box = (-7.8011601 -9.016729 -30.200649) to (7.8011601 9.016729 30.200649) with tilt (0.023666378 -0.27097805 0.54464676) triclinic box = (-7.8011601 -9.016729 -30.200649) to (7.8011601 9.016729 30.200649) with tilt (0.023672278 -0.27097805 0.54464676) triclinic box = (-7.8011601 -9.016729 -30.200649) to (7.8011601 9.016729 30.200649) with tilt (0.023672278 -0.2710456 0.54464676) triclinic box = (-7.8011601 -9.016729 -30.200649) to (7.8011601 9.016729 30.200649) with tilt (0.023672278 -0.2710456 0.54478255) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965174 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032141329 estimated relative force accuracy = 9.6792658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.17169079 -7.1076756 -37816.68 -38125.957 -19761.118 758.74424 164.79323 -773.94892 -163.90689 -37322.161 -37627.394 -19502.707 748.82235 162.63827 -763.82819 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723348 ave 723348 max 723348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723348 Ave neighs/atom = 502.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 9.018976473217971801 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 9.018976473217971801 z final -30.208176543599410735 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 9.018976473217971801 z final -30.208176543599410735 30.208176543599410735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 9.018976473217971801 z final -30.208176543599410735 30.208176543599410735 xy final 0.023678178600973411039 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 9.018976473217971801 z final -30.208176543599410735 30.208176543599410735 xy final 0.023678178600973411039 xz final -0.27111316268110829952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8031045855308462933 7.8031045855308462933 y final -9.018976473217971801 9.018976473217971801 z final -30.208176543599410735 30.208176543599410735 xy final 0.023678178600973411039 xz final -0.27111316268110829952 yz final 0.54491833399915412528 remap Changing box ... triclinic box = (-7.8031046 -9.016729 -30.200649) to (7.8031046 9.016729 30.200649) with tilt (0.023672278 -0.2710456 0.54478255) triclinic box = (-7.8031046 -9.0189765 -30.200649) to (7.8031046 9.0189765 30.200649) with tilt (0.023672278 -0.2710456 0.54478255) triclinic box = (-7.8031046 -9.0189765 -30.208177) to (7.8031046 9.0189765 30.208177) with tilt (0.023672278 -0.2710456 0.54478255) triclinic box = (-7.8031046 -9.0189765 -30.208177) to (7.8031046 9.0189765 30.208177) with tilt (0.023678179 -0.2710456 0.54478255) triclinic box = (-7.8031046 -9.0189765 -30.208177) to (7.8031046 9.0189765 30.208177) with tilt (0.023678179 -0.27111316 0.54478255) triclinic box = (-7.8031046 -9.0189765 -30.208177) to (7.8031046 9.0189765 30.208177) with tilt (0.023678179 -0.27111316 0.54491833) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963859 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032164313 estimated relative force accuracy = 9.6861875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.18598828 -7.1074942 -39623.094 -39975.923 -21405.022 792.33734 200.15143 -838.89311 -163.90271 -39104.953 -39453.168 -21125.114 781.97616 197.5341 -827.92313 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722700 ave 722700 max 722700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722700 Ave neighs/atom = 501.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 9.0212239131564757599 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 9.0212239131564757599 z final -30.215704123101929213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 9.0212239131564757599 z final -30.215704123101929213 30.215704123101929213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 9.0212239131564757599 z final -30.215704123101929213 30.215704123101929213 xy final 0.023684078969426185929 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 9.0212239131564757599 z final -30.215704123101929213 30.215704123101929213 xy final 0.023684078969426185929 xz final -0.27118072140592297536 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.805049042193077824 7.805049042193077824 y final -9.0212239131564757599 9.0212239131564757599 z final -30.215704123101929213 30.215704123101929213 xy final 0.023684078969426185929 xz final -0.27118072140592297536 yz final 0.54505412227077121301 remap Changing box ... triclinic box = (-7.805049 -9.0189765 -30.208177) to (7.805049 9.0189765 30.208177) with tilt (0.023678179 -0.27111316 0.54491833) triclinic box = (-7.805049 -9.0212239 -30.208177) to (7.805049 9.0212239 30.208177) with tilt (0.023678179 -0.27111316 0.54491833) triclinic box = (-7.805049 -9.0212239 -30.215704) to (7.805049 9.0212239 30.215704) with tilt (0.023678179 -0.27111316 0.54491833) triclinic box = (-7.805049 -9.0212239 -30.215704) to (7.805049 9.0212239 30.215704) with tilt (0.023684079 -0.27111316 0.54491833) triclinic box = (-7.805049 -9.0212239 -30.215704) to (7.805049 9.0212239 30.215704) with tilt (0.023684079 -0.27118072 0.54491833) triclinic box = (-7.805049 -9.0212239 -30.215704) to (7.805049 9.0212239 30.215704) with tilt (0.023684079 -0.27118072 0.54505412) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28962544 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003218731 estimated relative force accuracy = 9.6931129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.20028675 -7.107302 -41426.723 -41823.723 -23047.304 825.94007 235.5691 -903.50508 -163.89828 -40884.997 -41276.805 -22745.92 815.13948 232.48863 -891.69018 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722136 ave 722136 max 722136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722136 Ave neighs/atom = 501.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 9.0234713530949797189 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 9.0234713530949797189 z final -30.223231702604444138 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 9.0234713530949797189 z final -30.223231702604444138 30.223231702604444138 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 9.0234713530949797189 z final -30.223231702604444138 30.223231702604444138 xy final 0.02368997933787895388 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 9.0234713530949797189 z final -30.223231702604444138 30.223231702604444138 xy final 0.02368997933787895388 xz final -0.27124828013073754018 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8069934988553066901 7.8069934988553066901 y final -9.0234713530949797189 9.0234713530949797189 z final -30.223231702604444138 30.223231702604444138 xy final 0.02368997933787895388 xz final -0.27124828013073754018 yz final 0.54518991054238818972 remap Changing box ... triclinic box = (-7.8069935 -9.0212239 -30.215704) to (7.8069935 9.0212239 30.215704) with tilt (0.023684079 -0.27118072 0.54505412) triclinic box = (-7.8069935 -9.0234714 -30.215704) to (7.8069935 9.0234714 30.215704) with tilt (0.023684079 -0.27118072 0.54505412) triclinic box = (-7.8069935 -9.0234714 -30.223232) to (7.8069935 9.0234714 30.223232) with tilt (0.023684079 -0.27118072 0.54505412) triclinic box = (-7.8069935 -9.0234714 -30.223232) to (7.8069935 9.0234714 30.223232) with tilt (0.023689979 -0.27118072 0.54505412) triclinic box = (-7.8069935 -9.0234714 -30.223232) to (7.8069935 9.0234714 30.223232) with tilt (0.023689979 -0.27124828 0.54505412) triclinic box = (-7.8069935 -9.0234714 -30.223232) to (7.8069935 9.0234714 30.223232) with tilt (0.023689979 -0.27124828 0.54518991) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28961229 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003221032 estimated relative force accuracy = 9.7000421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.21458679 -7.1071018 -43229.55 -43670.167 -24688.01 859.53156 270.95714 -968.2819 -163.89366 -42664.248 -43099.104 -24365.171 848.29169 267.41391 -955.61994 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721896 ave 721896 max 721896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721896 Ave neighs/atom = 501.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 9.0257187930334854542 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 9.0257187930334854542 z final -30.230759282106962615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 9.0257187930334854542 z final -30.230759282106962615 30.230759282106962615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 9.0257187930334854542 z final -30.230759282106962615 30.230759282106962615 xy final 0.02369587970633172877 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 9.0257187930334854542 z final -30.230759282106962615 30.230759282106962615 xy final 0.02369587970633172877 xz final -0.27131583885555221602 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8089379555175382208 7.8089379555175382208 y final -9.0257187930334854542 9.0257187930334854542 z final -30.230759282106962615 30.230759282106962615 xy final 0.02369587970633172877 xz final -0.27131583885555221602 yz final 0.54532569881400527745 remap Changing box ... triclinic box = (-7.808938 -9.0234714 -30.223232) to (7.808938 9.0234714 30.223232) with tilt (0.023689979 -0.27124828 0.54518991) triclinic box = (-7.808938 -9.0257188 -30.223232) to (7.808938 9.0257188 30.223232) with tilt (0.023689979 -0.27124828 0.54518991) triclinic box = (-7.808938 -9.0257188 -30.230759) to (7.808938 9.0257188 30.230759) with tilt (0.023689979 -0.27124828 0.54518991) triclinic box = (-7.808938 -9.0257188 -30.230759) to (7.808938 9.0257188 30.230759) with tilt (0.02369588 -0.27124828 0.54518991) triclinic box = (-7.808938 -9.0257188 -30.230759) to (7.808938 9.0257188 30.230759) with tilt (0.02369588 -0.27131584 0.54518991) triclinic box = (-7.808938 -9.0257188 -30.230759) to (7.808938 9.0257188 30.230759) with tilt (0.02369588 -0.27131584 0.5453257) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959914 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032233342 estimated relative force accuracy = 9.7069751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.22888899 -7.1068912 -45030.412 -45514.941 -26327.092 892.98598 306.15065 -1032.8518 -163.88881 -44441.561 -44919.754 -25982.819 881.30864 302.1472 -1019.3454 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721392 ave 721392 max 721392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721392 Ave neighs/atom = 500.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 9.0279662329719894132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 9.0279662329719894132 z final -30.238286861609481093 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 9.0279662329719894132 z final -30.238286861609481093 30.238286861609481093 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 9.0279662329719894132 z final -30.238286861609481093 30.238286861609481093 xy final 0.02370178007478450366 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 9.0279662329719894132 z final -30.238286861609481093 30.238286861609481093 xy final 0.02370178007478450366 xz final -0.27138339758036683635 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8108824121797688633 7.8108824121797688633 y final -9.0279662329719894132 9.0279662329719894132 z final -30.238286861609481093 30.238286861609481093 xy final 0.02370178007478450366 xz final -0.27138339758036683635 yz final 0.54546148708562236518 remap Changing box ... triclinic box = (-7.8108824 -9.0257188 -30.230759) to (7.8108824 9.0257188 30.230759) with tilt (0.02369588 -0.27131584 0.5453257) triclinic box = (-7.8108824 -9.0279662 -30.230759) to (7.8108824 9.0279662 30.230759) with tilt (0.02369588 -0.27131584 0.5453257) triclinic box = (-7.8108824 -9.0279662 -30.238287) to (7.8108824 9.0279662 30.238287) with tilt (0.02369588 -0.27131584 0.5453257) triclinic box = (-7.8108824 -9.0279662 -30.238287) to (7.8108824 9.0279662 30.238287) with tilt (0.02370178 -0.27131584 0.5453257) triclinic box = (-7.8108824 -9.0279662 -30.238287) to (7.8108824 9.0279662 30.238287) with tilt (0.02370178 -0.2713834 0.5453257) triclinic box = (-7.8108824 -9.0279662 -30.238287) to (7.8108824 9.0279662 30.238287) with tilt (0.02370178 -0.2713834 0.54546149) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289586 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032256376 estimated relative force accuracy = 9.7139118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.24319277 -7.1066711 -46829.767 -47357.954 -27964.555 926.53796 341.42215 -1097.4942 -163.88373 -46217.387 -46738.667 -27598.87 914.42187 336.95746 -1083.1426 Loop time of 4.6e-07 on 1 procs for 0 steps with 1440 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720240 ave 720240 max 720240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720240 Ave neighs/atom = 500.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 9.0302136729104933721 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 9.0302136729104933721 z final -30.245814441111992465 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 9.0302136729104933721 z final -30.245814441111992465 30.245814441111992465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 9.0302136729104933721 z final -30.245814441111992465 30.245814441111992465 xy final 0.023707680443237271611 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 9.0302136729104933721 z final -30.245814441111992465 30.245814441111992465 xy final 0.023707680443237271611 xz final -0.27145095630518145668 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8128268688419986177 7.8128268688419986177 y final -9.0302136729104933721 9.0302136729104933721 z final -30.245814441111992465 30.245814441111992465 xy final 0.023707680443237271611 xz final -0.27145095630518145668 yz final 0.54559727535723934189 remap Changing box ... triclinic box = (-7.8128269 -9.0279662 -30.238287) to (7.8128269 9.0279662 30.238287) with tilt (0.02370178 -0.2713834 0.54546149) triclinic box = (-7.8128269 -9.0302137 -30.238287) to (7.8128269 9.0302137 30.238287) with tilt (0.02370178 -0.2713834 0.54546149) triclinic box = (-7.8128269 -9.0302137 -30.245814) to (7.8128269 9.0302137 30.245814) with tilt (0.02370178 -0.2713834 0.54546149) triclinic box = (-7.8128269 -9.0302137 -30.245814) to (7.8128269 9.0302137 30.245814) with tilt (0.02370768 -0.2713834 0.54546149) triclinic box = (-7.8128269 -9.0302137 -30.245814) to (7.8128269 9.0302137 30.245814) with tilt (0.02370768 -0.27145096 0.54546149) triclinic box = (-7.8128269 -9.0302137 -30.245814) to (7.8128269 9.0302137 30.245814) with tilt (0.02370768 -0.27145096 0.54559728) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28957286 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032279423 estimated relative force accuracy = 9.7208523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.25749872 -7.1064402 -48627.236 -49199.026 -29600.321 960.03198 376.61964 -1162.0432 -163.87841 -47991.351 -48555.663 -29213.246 947.4779 371.69469 -1146.8474 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719520 ave 719520 max 719520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719520 Ave neighs/atom = 499.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 9.0324611128489973311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 9.0324611128489973311 z final -30.253342020614514496 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 9.0324611128489973311 z final -30.253342020614514496 30.253342020614514496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 9.0324611128489973311 z final -30.253342020614514496 30.253342020614514496 xy final 0.023713580811690046501 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 9.0324611128489973311 z final -30.253342020614514496 30.253342020614514496 xy final 0.023713580811690046501 xz final -0.27151851502999607701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8147713255042292602 7.8147713255042292602 y final -9.0324611128489973311 9.0324611128489973311 z final -30.253342020614514496 30.253342020614514496 xy final 0.023713580811690046501 xz final -0.27151851502999607701 yz final 0.54573306362885642962 remap Changing box ... triclinic box = (-7.8147713 -9.0302137 -30.245814) to (7.8147713 9.0302137 30.245814) with tilt (0.02370768 -0.27145096 0.54559728) triclinic box = (-7.8147713 -9.0324611 -30.245814) to (7.8147713 9.0324611 30.245814) with tilt (0.02370768 -0.27145096 0.54559728) triclinic box = (-7.8147713 -9.0324611 -30.253342) to (7.8147713 9.0324611 30.253342) with tilt (0.02370768 -0.27145096 0.54559728) triclinic box = (-7.8147713 -9.0324611 -30.253342) to (7.8147713 9.0324611 30.253342) with tilt (0.023713581 -0.27145096 0.54559728) triclinic box = (-7.8147713 -9.0324611 -30.253342) to (7.8147713 9.0324611 30.253342) with tilt (0.023713581 -0.27151852 0.54559728) triclinic box = (-7.8147713 -9.0324611 -30.253342) to (7.8147713 9.0324611 30.253342) with tilt (0.023713581 -0.27151852 0.54573306) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28955972 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032302482 estimated relative force accuracy = 9.7277965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.27180574 -7.1062 -50422.515 -51038.381 -31234.427 993.43833 411.73361 -1226.3473 -163.87287 -49763.153 -50370.966 -30825.983 980.44741 406.34948 -1210.3107 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718992 ave 718992 max 718992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718992 Ave neighs/atom = 499.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 9.03470855278750129 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 9.03470855278750129 z final -30.260869600117025868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 9.03470855278750129 z final -30.260869600117025868 30.260869600117025868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 9.03470855278750129 z final -30.260869600117025868 30.260869600117025868 xy final 0.023719481180142814453 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 9.03470855278750129 z final -30.260869600117025868 30.260869600117025868 xy final 0.023719481180142814453 xz final -0.27158607375481069734 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.8167157821664590145 7.8167157821664590145 y final -9.03470855278750129 9.03470855278750129 z final -30.260869600117025868 30.260869600117025868 xy final 0.023719481180142814453 xz final -0.27158607375481069734 yz final 0.54586885190047340632 remap Changing box ... triclinic box = (-7.8167158 -9.0324611 -30.253342) to (7.8167158 9.0324611 30.253342) with tilt (0.023713581 -0.27151852 0.54573306) triclinic box = (-7.8167158 -9.0347086 -30.253342) to (7.8167158 9.0347086 30.253342) with tilt (0.023713581 -0.27151852 0.54573306) triclinic box = (-7.8167158 -9.0347086 -30.26087) to (7.8167158 9.0347086 30.26087) with tilt (0.023713581 -0.27151852 0.54573306) triclinic box = (-7.8167158 -9.0347086 -30.26087) to (7.8167158 9.0347086 30.26087) with tilt (0.023719481 -0.27151852 0.54573306) triclinic box = (-7.8167158 -9.0347086 -30.26087) to (7.8167158 9.0347086 30.26087) with tilt (0.023719481 -0.27158607 0.54573306) triclinic box = (-7.8167158 -9.0347086 -30.26087) to (7.8167158 9.0347086 30.26087) with tilt (0.023719481 -0.27158607 0.54586885) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28954658 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032325554 estimated relative force accuracy = 9.7347446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0.28611336 -7.1059505 -52216.642 -52875.815 -32867.031 1027.1017 447.04417 -1290.5755 -163.86711 -51533.819 -52184.372 -32437.237 1013.6705 441.19829 -1273.699 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718704 ave 718704 max 718704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718704 Ave neighs/atom = 499.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 194.76474384530129669 found at scale 0.99850000000000005418 at step number -6 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 $(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 -7.7661599089484685265 7.7661599089484685265 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 -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 $(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 -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 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 -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 $(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 -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 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 -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final 0.023566071600370750577 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final 0.023566071600370750577 xz final -0.26982954690963034672 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7661599089484685265 7.7661599089484685265 y final -8.9762751143863894754 8.9762751143863894754 z final -30.065152533051598738 30.065152533051598738 xy final 0.023566071600370750577 xz final -0.26982954690963034672 yz final 0.54233835683843056863 remap Changing box ... triclinic box = (-7.7661599 -9.0347086 -30.26087) to (7.7661599 9.0347086 30.26087) with tilt (0.023719481 -0.27158607 0.54586885) triclinic box = (-7.7661599 -8.9762751 -30.26087) to (7.7661599 8.9762751 30.26087) with tilt (0.023719481 -0.27158607 0.54586885) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023719481 -0.27158607 0.54586885) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023566072 -0.27158607 0.54586885) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023566072 -0.26982955 0.54586885) triclinic box = (-7.7661599 -8.9762751 -30.065153) to (7.7661599 8.9762751 30.065153) with tilt (0.023566072 -0.26982955 0.54233836) # 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) = 0.28988884 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031729746 estimated relative force accuracy = 9.5553187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14674 0 -7.1092558 -5002.7311 -4516.4225 10111.19 148.06846 -480.62492 403.10643 -163.94333 -4937.3117 -4457.3624 9978.9683 146.13221 -474.33992 397.83511 14698 0 -7.1093671 37.067709 30.690628 -99.933591 -9.8823904 -449.6588 373.43465 -163.9459 36.582984 30.289294 -98.626786 -9.753161 -443.77874 368.55135 Loop time of 1.52224 on 1 procs for 24 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.943333867858 -163.945901754572 -163.945901754572 Force two-norm initial, final = 2932.9974 47.16823 Force max component initial, final = 2440.0769 27.967302 Final line search alpha, max atom move = 6.9836017e-09 1.953125e-07 Iterations, force evaluations = 24 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72272 | 0.72272 | 0.72272 | 0.0 | 47.48 Bond | 0.05279 | 0.05279 | 0.05279 | 0.0 | 3.47 Kspace | 0.27646 | 0.27646 | 0.27646 | 0.0 | 18.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025078 | 0.00025078 | 0.00025078 | 0.0 | 0.02 Other | | 0.4678 | | | 30.73 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12898 ave 12898 max 12898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734688 ave 734688 max 734688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734688 Ave neighs/atom = 510.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986871 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031777979 estimated relative force accuracy = 9.5698441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14698 0.096831341 -7.1093671 36.838278 30.617001 -100.25612 -9.9380148 -449.47114 373.40334 -163.9459 36.356554 30.21663 -98.945093 -9.808058 -443.59352 368.52044 14766 0.00035207682 -7.1094449 -4209.4531 -4461.4035 -42.184852 392.65441 -273.28586 -28.663029 -163.94769 -4154.4072 -4403.0629 -41.633212 387.51977 -269.71218 -28.28821 Loop time of 1.51939 on 1 procs for 68 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.945901729084 -163.947694274944 -163.94769444695 Force two-norm initial, final = 66.17775 0.22444332 Force max component initial, final = 2.2329838 0.0081190845 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 68 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 69.12 Bond | 0.069662 | 0.069662 | 0.069662 | 0.0 | 4.58 Kspace | 0.39408 | 0.39408 | 0.39408 | 0.0 | 25.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032365 | 0.0032365 | 0.0032365 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002223 | | | 0.15 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734268 ave 734268 max 734268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734268 Ave neighs/atom = 509.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7584431060842868888 variable xhi_orig string $(xhi) variable xhi_orig string 7.7584431060842868888 variable ylo_orig string $(ylo) variable ylo_orig string -8.9684879649347326591 variable yhi_orig string $(yhi) variable yhi_orig string 8.9684879649347326591 variable zlo_orig string $(zlo) variable zlo_orig string -30.1303182988350855 variable zhi_orig string $(zhi) variable zhi_orig string 30.1303182988350855 variable xy_orig string $(xy) variable xy_orig string 0.023669165465776909052 variable xz_orig string $(xz) variable xz_orig string -0.27178826588788962404 variable yz_orig string $(yz) variable yz_orig string 0.544585298390225514 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 -7.7196508905538649969 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 8.9236455251100590402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 8.9236455251100590402 z final -29.979666707340911103 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 8.9236455251100590402 z final -29.979666707340911103 29.979666707340911103 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 8.9236455251100590402 z final -29.979666707340911103 29.979666707340911103 xy final 0.023550819638448024229 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 8.9236455251100590402 z final -29.979666707340911103 29.979666707340911103 xy final 0.023550819638448024229 xz final -0.27042932455845020145 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7196508905538649969 7.7196508905538649969 y final -8.9236455251100590402 8.9236455251100590402 z final -29.979666707340911103 29.979666707340911103 xy final 0.023550819638448024229 xz final -0.27042932455845020145 yz final 0.54186237189827435312 remap Changing box ... triclinic box = (-7.7196509 -8.968488 -30.130318) to (7.7196509 8.968488 30.130318) with tilt (0.023669165 -0.27178827 0.5445853) triclinic box = (-7.7196509 -8.9236455 -30.130318) to (7.7196509 8.9236455 30.130318) with tilt (0.023669165 -0.27178827 0.5445853) triclinic box = (-7.7196509 -8.9236455 -29.979667) to (7.7196509 8.9236455 29.979667) with tilt (0.023669165 -0.27178827 0.5445853) triclinic box = (-7.7196509 -8.9236455 -29.979667) to (7.7196509 8.9236455 29.979667) with tilt (0.02355082 -0.27178827 0.5445853) triclinic box = (-7.7196509 -8.9236455 -29.979667) to (7.7196509 8.9236455 29.979667) with tilt (0.02355082 -0.27042932 0.5445853) triclinic box = (-7.7196509 -8.9236455 -29.979667) to (7.7196509 8.9236455 29.979667) with tilt (0.02355082 -0.27042932 0.54186237) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013268 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031325069 estimated relative force accuracy = 9.4334515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.28548243 -7.1078129 32871.335 33525.251 33695.964 -302.56209 -1002.8389 1301.0972 -163.91006 32441.485 33086.85 33255.33 -298.60556 -989.72502 1284.0831 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 745308 ave 745308 max 745308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745308 Ave neighs/atom = 517.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32927.88851784914732 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 -7.7215905013303860471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 8.9258876471012928988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 8.9258876471012928988 z final -29.987199286915618757 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 8.9258876471012928988 z final -29.987199286915618757 29.987199286915618757 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 8.9258876471012928988 z final -29.987199286915618757 29.987199286915618757 xy final 0.023556736929814466736 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 8.9258876471012928988 z final -29.987199286915618757 29.987199286915618757 xy final 0.023556736929814466736 xz final -0.27049727162492215315 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7215905013303860471 7.7215905013303860471 y final -8.9258876471012928988 8.9258876471012928988 z final -29.987199286915618757 29.987199286915618757 xy final 0.023556736929814466736 xz final -0.27049727162492215315 yz final 0.54199851822287192782 remap Changing box ... triclinic box = (-7.7215905 -8.9236455 -29.979667) to (7.7215905 8.9236455 29.979667) with tilt (0.02355082 -0.27042932 0.54186237) triclinic box = (-7.7215905 -8.9258876 -29.979667) to (7.7215905 8.9258876 29.979667) with tilt (0.02355082 -0.27042932 0.54186237) triclinic box = (-7.7215905 -8.9258876 -29.987199) to (7.7215905 8.9258876 29.987199) with tilt (0.02355082 -0.27042932 0.54186237) triclinic box = (-7.7215905 -8.9258876 -29.987199) to (7.7215905 8.9258876 29.987199) with tilt (0.023556737 -0.27042932 0.54186237) triclinic box = (-7.7215905 -8.9258876 -29.987199) to (7.7215905 8.9258876 29.987199) with tilt (0.023556737 -0.27049727 0.54186237) triclinic box = (-7.7215905 -8.9258876 -29.987199) to (7.7215905 8.9258876 29.987199) with tilt (0.023556737 -0.27049727 0.54199852) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011946 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031347596 estimated relative force accuracy = 9.4402355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.27123132 -7.1079877 30999.904 31608.184 31993.097 -267.39026 -965.91939 1234.1096 -163.91409 30594.526 31194.852 31574.732 -263.89367 -953.28832 1217.9715 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 744660 ave 744660 max 744660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744660 Ave neighs/atom = 517.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31121.370118411476142 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 -7.7235301121069079855 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 8.9281297690925267574 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 8.9281297690925267574 z final -29.994731866490329963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 8.9281297690925267574 z final -29.994731866490329963 29.994731866490329963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 8.9281297690925267574 z final -29.994731866490329963 29.994731866490329963 xy final 0.023562654221180912711 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 8.9281297690925267574 z final -29.994731866490329963 29.994731866490329963 xy final 0.023562654221180912711 xz final -0.27056521869139416037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7235301121069079855 7.7235301121069079855 y final -8.9281297690925267574 8.9281297690925267574 z final -29.994731866490329963 29.994731866490329963 xy final 0.023562654221180912711 xz final -0.27056521869139416037 yz final 0.54213466454746950252 remap Changing box ... triclinic box = (-7.7235301 -8.9258876 -29.987199) to (7.7235301 8.9258876 29.987199) with tilt (0.023556737 -0.27049727 0.54199852) triclinic box = (-7.7235301 -8.9281298 -29.987199) to (7.7235301 8.9281298 29.987199) with tilt (0.023556737 -0.27049727 0.54199852) triclinic box = (-7.7235301 -8.9281298 -29.994732) to (7.7235301 8.9281298 29.994732) with tilt (0.023556737 -0.27049727 0.54199852) triclinic box = (-7.7235301 -8.9281298 -29.994732) to (7.7235301 8.9281298 29.994732) with tilt (0.023562654 -0.27049727 0.54199852) triclinic box = (-7.7235301 -8.9281298 -29.994732) to (7.7235301 8.9281298 29.994732) with tilt (0.023562654 -0.27056522 0.54199852) triclinic box = (-7.7235301 -8.9281298 -29.994732) to (7.7235301 8.9281298 29.994732) with tilt (0.023562654 -0.27056522 0.54213466) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010624 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031370136 estimated relative force accuracy = 9.4470232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.256978 -7.1081524 29130.483 29692.984 30291.713 -232.316 -929.12834 1167.1529 -163.91789 28749.552 29304.697 29895.596 -229.27807 -916.97838 1151.8904 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 744180 ave 744180 max 744180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744180 Ave neighs/atom = 516.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29316.614876715255377 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 -7.7254697228834290357 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 8.930371891083760616 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 8.930371891083760616 z final -30.002264446065037617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 8.930371891083760616 z final -30.002264446065037617 30.002264446065037617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 8.930371891083760616 z final -30.002264446065037617 30.002264446065037617 xy final 0.023568571512547358687 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 8.930371891083760616 z final -30.002264446065037617 30.002264446065037617 xy final 0.023568571512547358687 xz final -0.27063316575786611207 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7254697228834290357 7.7254697228834290357 y final -8.930371891083760616 8.930371891083760616 z final -30.002264446065037617 30.002264446065037617 xy final 0.023568571512547358687 xz final -0.27063316575786611207 yz final 0.54227081087206707721 remap Changing box ... triclinic box = (-7.7254697 -8.9281298 -29.994732) to (7.7254697 8.9281298 29.994732) with tilt (0.023562654 -0.27056522 0.54213466) triclinic box = (-7.7254697 -8.9303719 -29.994732) to (7.7254697 8.9303719 29.994732) with tilt (0.023562654 -0.27056522 0.54213466) triclinic box = (-7.7254697 -8.9303719 -30.002264) to (7.7254697 8.9303719 30.002264) with tilt (0.023562654 -0.27056522 0.54213466) triclinic box = (-7.7254697 -8.9303719 -30.002264) to (7.7254697 8.9303719 30.002264) with tilt (0.023568572 -0.27056522 0.54213466) triclinic box = (-7.7254697 -8.9303719 -30.002264) to (7.7254697 8.9303719 30.002264) with tilt (0.023568572 -0.27063317 0.54213466) triclinic box = (-7.7254697 -8.9303719 -30.002264) to (7.7254697 8.9303719 30.002264) with tilt (0.023568572 -0.27063317 0.54227081) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009303 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031392688 estimated relative force accuracy = 9.4538147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.24272279 -7.1083081 27262.626 27779.557 28592.023 -197.25688 -892.31719 1100.2505 -163.92148 26906.12 27416.291 28218.132 -194.67741 -880.64859 1085.8628 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743676 ave 743676 max 743676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743676 Ave neighs/atom = 516.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27513.514316184948257 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 -7.7274093336599500859 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 8.9326140130749944746 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 8.9326140130749944746 z final -30.009797025639745272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 8.9326140130749944746 z final -30.009797025639745272 30.009797025639745272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 8.9326140130749944746 z final -30.009797025639745272 30.009797025639745272 xy final 0.023574488803913801194 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 8.9326140130749944746 z final -30.009797025639745272 30.009797025639745272 xy final 0.023574488803913801194 xz final -0.27070111282433806377 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7274093336599500859 7.7274093336599500859 y final -8.9326140130749944746 8.9326140130749944746 z final -30.009797025639745272 30.009797025639745272 xy final 0.023574488803913801194 xz final -0.27070111282433806377 yz final 0.54240695719666465191 remap Changing box ... triclinic box = (-7.7274093 -8.9303719 -30.002264) to (7.7274093 8.9303719 30.002264) with tilt (0.023568572 -0.27063317 0.54227081) triclinic box = (-7.7274093 -8.932614 -30.002264) to (7.7274093 8.932614 30.002264) with tilt (0.023568572 -0.27063317 0.54227081) triclinic box = (-7.7274093 -8.932614 -30.009797) to (7.7274093 8.932614 30.009797) with tilt (0.023568572 -0.27063317 0.54227081) triclinic box = (-7.7274093 -8.932614 -30.009797) to (7.7274093 8.932614 30.009797) with tilt (0.023574489 -0.27063317 0.54227081) triclinic box = (-7.7274093 -8.932614 -30.009797) to (7.7274093 8.932614 30.009797) with tilt (0.023574489 -0.27070111 0.54227081) triclinic box = (-7.7274093 -8.932614 -30.009797) to (7.7274093 8.932614 30.009797) with tilt (0.023574489 -0.27070111 0.54240696) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007982 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031415252 estimated relative force accuracy = 9.4606099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.22846569 -7.1084539 25396.674 25867.932 26894.054 -162.27129 -855.65063 1033.3671 -163.92484 25064.568 25529.663 26542.368 -160.14931 -844.46152 1019.854 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743100 ave 743100 max 743100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743100 Ave neighs/atom = 516.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25712.199912403706549 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 -7.7293489444364702479 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 8.9348561350662265568 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 8.9348561350662265568 z final -30.017329605214452926 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 8.9348561350662265568 z final -30.017329605214452926 30.017329605214452926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 8.9348561350662265568 z final -30.017329605214452926 30.017329605214452926 xy final 0.0235804060952802437 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 8.9348561350662265568 z final -30.017329605214452926 30.017329605214452926 xy final 0.0235804060952802437 xz final -0.27076905989081001547 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7293489444364702479 7.7293489444364702479 y final -8.9348561350662265568 8.9348561350662265568 z final -30.017329605214452926 30.017329605214452926 xy final 0.0235804060952802437 xz final -0.27076905989081001547 yz final 0.54254310352126211558 remap Changing box ... triclinic box = (-7.7293489 -8.932614 -30.009797) to (7.7293489 8.932614 30.009797) with tilt (0.023574489 -0.27070111 0.54240696) triclinic box = (-7.7293489 -8.9348561 -30.009797) to (7.7293489 8.9348561 30.009797) with tilt (0.023574489 -0.27070111 0.54240696) triclinic box = (-7.7293489 -8.9348561 -30.01733) to (7.7293489 8.9348561 30.01733) with tilt (0.023574489 -0.27070111 0.54240696) triclinic box = (-7.7293489 -8.9348561 -30.01733) to (7.7293489 8.9348561 30.01733) with tilt (0.023580406 -0.27070111 0.54240696) triclinic box = (-7.7293489 -8.9348561 -30.01733) to (7.7293489 8.9348561 30.01733) with tilt (0.023580406 -0.27076906 0.54240696) triclinic box = (-7.7293489 -8.9348561 -30.01733) to (7.7293489 8.9348561 30.01733) with tilt (0.023580406 -0.27076906 0.5425431) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006661 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031437829 estimated relative force accuracy = 9.4674089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.21420735 -7.1085895 23532.601 23958.344 25198.01 -127.35616 -818.81318 966.52708 -163.92797 23224.871 23645.047 24868.502 -125.69076 -808.10578 953.88807 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742536 ave 742536 max 742536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742536 Ave neighs/atom = 515.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23912.806801358896337 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 -7.7312885552129921862 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 8.9370982570574621917 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 8.9370982570574621917 z final -30.024862184789164132 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 8.9370982570574621917 z final -30.024862184789164132 30.024862184789164132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 8.9370982570574621917 z final -30.024862184789164132 30.024862184789164132 xy final 0.023586323386646689676 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 8.9370982570574621917 z final -30.024862184789164132 30.024862184789164132 xy final 0.023586323386646689676 xz final -0.27083700695728202268 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7312885552129921862 7.7312885552129921862 y final -8.9370982570574621917 8.9370982570574621917 z final -30.024862184789164132 30.024862184789164132 xy final 0.023586323386646689676 xz final -0.27083700695728202268 yz final 0.5426792498458598013 remap Changing box ... triclinic box = (-7.7312886 -8.9348561 -30.01733) to (7.7312886 8.9348561 30.01733) with tilt (0.023580406 -0.27076906 0.5425431) triclinic box = (-7.7312886 -8.9370983 -30.01733) to (7.7312886 8.9370983 30.01733) with tilt (0.023580406 -0.27076906 0.5425431) triclinic box = (-7.7312886 -8.9370983 -30.024862) to (7.7312886 8.9370983 30.024862) with tilt (0.023580406 -0.27076906 0.5425431) triclinic box = (-7.7312886 -8.9370983 -30.024862) to (7.7312886 8.9370983 30.024862) with tilt (0.023586323 -0.27076906 0.5425431) triclinic box = (-7.7312886 -8.9370983 -30.024862) to (7.7312886 8.9370983 30.024862) with tilt (0.023586323 -0.27083701 0.5425431) triclinic box = (-7.7312886 -8.9370983 -30.024862) to (7.7312886 8.9370983 30.024862) with tilt (0.023586323 -0.27083701 0.54267925) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900534 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031460419 estimated relative force accuracy = 9.4742117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.19994687 -7.1087149 21670.451 22050.678 23503.731 -92.591142 -782.32177 899.72085 -163.93086 21387.072 21762.327 23196.379 -91.380352 -772.09155 887.95544 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 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: 741972 ave 741972 max 741972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741972 Ave neighs/atom = 515.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22115.259230953553924 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 -7.7332281659895132364 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 8.9393403790486942739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 8.9393403790486942739 z final -30.032394764363871786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 8.9393403790486942739 z final -30.032394764363871786 30.032394764363871786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 8.9393403790486942739 z final -30.032394764363871786 30.032394764363871786 xy final 0.023592240678013135652 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 8.9393403790486942739 z final -30.032394764363871786 30.032394764363871786 xy final 0.023592240678013135652 xz final -0.27090495402375397438 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7332281659895132364 7.7332281659895132364 y final -8.9393403790486942739 8.9393403790486942739 z final -30.032394764363871786 30.032394764363871786 xy final 0.023592240678013135652 xz final -0.27090495402375397438 yz final 0.54281539617045726498 remap Changing box ... triclinic box = (-7.7332282 -8.9370983 -30.024862) to (7.7332282 8.9370983 30.024862) with tilt (0.023586323 -0.27083701 0.54267925) triclinic box = (-7.7332282 -8.9393404 -30.024862) to (7.7332282 8.9393404 30.024862) with tilt (0.023586323 -0.27083701 0.54267925) triclinic box = (-7.7332282 -8.9393404 -30.032395) to (7.7332282 8.9393404 30.032395) with tilt (0.023586323 -0.27083701 0.54267925) triclinic box = (-7.7332282 -8.9393404 -30.032395) to (7.7332282 8.9393404 30.032395) with tilt (0.023592241 -0.27083701 0.54267925) triclinic box = (-7.7332282 -8.9393404 -30.032395) to (7.7332282 8.9393404 30.032395) with tilt (0.023592241 -0.27090495 0.54267925) triclinic box = (-7.7332282 -8.9393404 -30.032395) to (7.7332282 8.9393404 30.032395) with tilt (0.023592241 -0.27090495 0.5428154) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900402 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031483021 estimated relative force accuracy = 9.4810182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.1856843 -7.1088314 19809.972 20144.578 21811.022 -57.65099 -745.60826 833.05105 -163.93355 19550.923 19881.152 21525.805 -56.897104 -735.85814 822.15747 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741432 ave 741432 max 741432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741432 Ave neighs/atom = 514.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20319.293349817300623 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 -7.7351677767660342866 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 8.9415825010399281325 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 8.9415825010399281325 z final -30.03992734393857944 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 8.9415825010399281325 z final -30.03992734393857944 30.03992734393857944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 8.9415825010399281325 z final -30.03992734393857944 30.03992734393857944 xy final 0.023598157969379578158 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 8.9415825010399281325 z final -30.03992734393857944 30.03992734393857944 xy final 0.023598157969379578158 xz final -0.27097290109022598159 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7351677767660342866 7.7351677767660342866 y final -8.9415825010399281325 8.9415825010399281325 z final -30.03992734393857944 30.03992734393857944 xy final 0.023598157969379578158 xz final -0.27097290109022598159 yz final 0.54295154249505483968 remap Changing box ... triclinic box = (-7.7351678 -8.9393404 -30.032395) to (7.7351678 8.9393404 30.032395) with tilt (0.023592241 -0.27090495 0.5428154) triclinic box = (-7.7351678 -8.9415825 -30.032395) to (7.7351678 8.9415825 30.032395) with tilt (0.023592241 -0.27090495 0.5428154) triclinic box = (-7.7351678 -8.9415825 -30.039927) to (7.7351678 8.9415825 30.039927) with tilt (0.023592241 -0.27090495 0.5428154) triclinic box = (-7.7351678 -8.9415825 -30.039927) to (7.7351678 8.9415825 30.039927) with tilt (0.023598158 -0.27090495 0.5428154) triclinic box = (-7.7351678 -8.9415825 -30.039927) to (7.7351678 8.9415825 30.039927) with tilt (0.023598158 -0.2709729 0.5428154) triclinic box = (-7.7351678 -8.9415825 -30.039927) to (7.7351678 8.9415825 30.039927) with tilt (0.023598158 -0.2709729 0.54295154) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002699 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031505635 estimated relative force accuracy = 9.4878284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.1714206 -7.1089373 17951.281 18240.542 20120.125 -22.878383 -709.22528 766.45035 -163.93599 17716.537 18002.015 19857.019 -22.579208 -699.95093 756.42769 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740964 ave 740964 max 740964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740964 Ave neighs/atom = 514.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18525.190549256818485 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 -7.7371073875425544486 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 8.9438246230311619911 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 8.9438246230311619911 z final -30.047459923513287094 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 8.9438246230311619911 z final -30.047459923513287094 30.047459923513287094 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 8.9438246230311619911 z final -30.047459923513287094 30.047459923513287094 xy final 0.023604075260746020665 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 8.9438246230311619911 z final -30.047459923513287094 30.047459923513287094 xy final 0.023604075260746020665 xz final -0.27104084815669793329 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7371073875425544486 7.7371073875425544486 y final -8.9438246230311619911 8.9438246230311619911 z final -30.047459923513287094 30.047459923513287094 xy final 0.023604075260746020665 xz final -0.27104084815669793329 yz final 0.54308768881965241437 remap Changing box ... triclinic box = (-7.7371074 -8.9415825 -30.039927) to (7.7371074 8.9415825 30.039927) with tilt (0.023598158 -0.2709729 0.54295154) triclinic box = (-7.7371074 -8.9438246 -30.039927) to (7.7371074 8.9438246 30.039927) with tilt (0.023598158 -0.2709729 0.54295154) triclinic box = (-7.7371074 -8.9438246 -30.04746) to (7.7371074 8.9438246 30.04746) with tilt (0.023598158 -0.2709729 0.54295154) triclinic box = (-7.7371074 -8.9438246 -30.04746) to (7.7371074 8.9438246 30.04746) with tilt (0.023604075 -0.2709729 0.54295154) triclinic box = (-7.7371074 -8.9438246 -30.04746) to (7.7371074 8.9438246 30.04746) with tilt (0.023604075 -0.27104085 0.54295154) triclinic box = (-7.7371074 -8.9438246 -30.04746) to (7.7371074 8.9438246 30.04746) with tilt (0.023604075 -0.27104085 0.54308769) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001379 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031528262 estimated relative force accuracy = 9.4946424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.15715484 -7.1090338 16094.541 16338.373 18430.858 11.987174 -672.7066 699.96137 -163.93821 15884.077 16124.721 18189.843 11.830421 -663.90979 690.80816 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740352 ave 740352 max 740352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740352 Ave neighs/atom = 514.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16732.880054554549133 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 -7.739046998319076387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 8.9460667450223958497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 8.9460667450223958497 z final -30.054992503087998301 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 8.9460667450223958497 z final -30.054992503087998301 30.054992503087998301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 8.9460667450223958497 z final -30.054992503087998301 30.054992503087998301 xy final 0.023609992552112466641 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 8.9460667450223958497 z final -30.054992503087998301 30.054992503087998301 xy final 0.023609992552112466641 xz final -0.2711087952231699405 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.739046998319076387 7.739046998319076387 y final -8.9460667450223958497 8.9460667450223958497 z final -30.054992503087998301 30.054992503087998301 xy final 0.023609992552112466641 xz final -0.2711087952231699405 yz final 0.54322383514424998907 remap Changing box ... triclinic box = (-7.739047 -8.9438246 -30.04746) to (7.739047 8.9438246 30.04746) with tilt (0.023604075 -0.27104085 0.54308769) triclinic box = (-7.739047 -8.9460667 -30.04746) to (7.739047 8.9460667 30.04746) with tilt (0.023604075 -0.27104085 0.54308769) triclinic box = (-7.739047 -8.9460667 -30.054993) to (7.739047 8.9460667 30.054993) with tilt (0.023604075 -0.27104085 0.54308769) triclinic box = (-7.739047 -8.9460667 -30.054993) to (7.739047 8.9460667 30.054993) with tilt (0.023609993 -0.27104085 0.54308769) triclinic box = (-7.739047 -8.9460667 -30.054993) to (7.739047 8.9460667 30.054993) with tilt (0.023609993 -0.2711088 0.54308769) triclinic box = (-7.739047 -8.9460667 -30.054993) to (7.739047 8.9460667 30.054993) with tilt (0.023609993 -0.2711088 0.54322384) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000059 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031550901 estimated relative force accuracy = 9.5014602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.1428863 -7.1091196 14239.921 14438.598 16743.149 47.35175 -636.19986 633.53544 -163.94019 14053.71 14249.788 16524.204 46.732544 -627.88044 625.25086 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739476 ave 739476 max 739476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739476 Ave neighs/atom = 513.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14942.567162650921091 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 -7.7409866090955974371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 8.9483088670136297083 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 8.9483088670136297083 z final -30.062525082662705955 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 8.9483088670136297083 z final -30.062525082662705955 30.062525082662705955 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 8.9483088670136297083 z final -30.062525082662705955 30.062525082662705955 xy final 0.023615909843478912616 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 8.9483088670136297083 z final -30.062525082662705955 30.062525082662705955 xy final 0.023615909843478912616 xz final -0.2711767422896418922 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7409866090955974371 7.7409866090955974371 y final -8.9483088670136297083 8.9483088670136297083 z final -30.062525082662705955 30.062525082662705955 xy final 0.023615909843478912616 xz final -0.2711767422896418922 yz final 0.54335998146884756377 remap Changing box ... triclinic box = (-7.7409866 -8.9460667 -30.054993) to (7.7409866 8.9460667 30.054993) with tilt (0.023609993 -0.2711088 0.54322384) triclinic box = (-7.7409866 -8.9483089 -30.054993) to (7.7409866 8.9483089 30.054993) with tilt (0.023609993 -0.2711088 0.54322384) triclinic box = (-7.7409866 -8.9483089 -30.062525) to (7.7409866 8.9483089 30.062525) with tilt (0.023609993 -0.2711088 0.54322384) triclinic box = (-7.7409866 -8.9483089 -30.062525) to (7.7409866 8.9483089 30.062525) with tilt (0.02361591 -0.2711088 0.54322384) triclinic box = (-7.7409866 -8.9483089 -30.062525) to (7.7409866 8.9483089 30.062525) with tilt (0.02361591 -0.27117674 0.54322384) triclinic box = (-7.7409866 -8.9483089 -30.062525) to (7.7409866 8.9483089 30.062525) with tilt (0.02361591 -0.27117674 0.54335998) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899874 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031573553 estimated relative force accuracy = 9.5082817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.12861675 -7.1091961 12386.661 12540.195 15057.035 82.095483 -599.78648 567.0967 -163.94196 12224.683 12376.21 14860.138 81.021942 -591.94323 559.68092 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738768 ave 738768 max 738768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738768 Ave neighs/atom = 513.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13153.677371389980181 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 -7.7429262198721184873 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 8.9505509890048635668 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 8.9505509890048635668 z final -30.070057662237413609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 8.9505509890048635668 z final -30.070057662237413609 30.070057662237413609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 8.9505509890048635668 z final -30.070057662237413609 30.070057662237413609 xy final 0.023621827134845355123 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 8.9505509890048635668 z final -30.070057662237413609 30.070057662237413609 xy final 0.023621827134845355123 xz final -0.2712446893561138439 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7429262198721184873 7.7429262198721184873 y final -8.9505509890048635668 8.9505509890048635668 z final -30.070057662237413609 30.070057662237413609 xy final 0.023621827134845355123 xz final -0.2712446893561138439 yz final 0.54349612779344502744 remap Changing box ... triclinic box = (-7.7429262 -8.9483089 -30.062525) to (7.7429262 8.9483089 30.062525) with tilt (0.02361591 -0.27117674 0.54335998) triclinic box = (-7.7429262 -8.950551 -30.062525) to (7.7429262 8.950551 30.062525) with tilt (0.02361591 -0.27117674 0.54335998) triclinic box = (-7.7429262 -8.950551 -30.070058) to (7.7429262 8.950551 30.070058) with tilt (0.02361591 -0.27117674 0.54335998) triclinic box = (-7.7429262 -8.950551 -30.070058) to (7.7429262 8.950551 30.070058) with tilt (0.023621827 -0.27117674 0.54335998) triclinic box = (-7.7429262 -8.950551 -30.070058) to (7.7429262 8.950551 30.070058) with tilt (0.023621827 -0.27124469 0.54335998) triclinic box = (-7.7429262 -8.950551 -30.070058) to (7.7429262 8.950551 30.070058) with tilt (0.023621827 -0.27124469 0.54349613) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899742 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031596217 estimated relative force accuracy = 9.5151069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.11434547 -7.1092629 10535.749 10644.006 13372.717 117.2745 -563.34869 500.72338 -163.9435 10397.975 10504.818 13197.846 115.74093 -555.98193 494.17555 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738048 ave 738048 max 738048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738048 Ave neighs/atom = 512.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11366.879538421217148 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 -7.7448658306486395375 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 8.9527931109960974254 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 8.9527931109960974254 z final -30.077590241812124816 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 8.9527931109960974254 z final -30.077590241812124816 30.077590241812124816 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 8.9527931109960974254 z final -30.077590241812124816 30.077590241812124816 xy final 0.023627744426211797629 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 8.9527931109960974254 z final -30.077590241812124816 30.077590241812124816 xy final 0.023627744426211797629 xz final -0.2713126364225857956 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7448658306486395375 7.7448658306486395375 y final -8.9527931109960974254 8.9527931109960974254 z final -30.077590241812124816 30.077590241812124816 xy final 0.023627744426211797629 xz final -0.2713126364225857956 yz final 0.54363227411804260214 remap Changing box ... triclinic box = (-7.7448658 -8.950551 -30.070058) to (7.7448658 8.950551 30.070058) with tilt (0.023621827 -0.27124469 0.54349613) triclinic box = (-7.7448658 -8.9527931 -30.070058) to (7.7448658 8.9527931 30.070058) with tilt (0.023621827 -0.27124469 0.54349613) triclinic box = (-7.7448658 -8.9527931 -30.07759) to (7.7448658 8.9527931 30.07759) with tilt (0.023621827 -0.27124469 0.54349613) triclinic box = (-7.7448658 -8.9527931 -30.07759) to (7.7448658 8.9527931 30.07759) with tilt (0.023627744 -0.27124469 0.54349613) triclinic box = (-7.7448658 -8.9527931 -30.07759) to (7.7448658 8.9527931 30.07759) with tilt (0.023627744 -0.27131264 0.54349613) triclinic box = (-7.7448658 -8.9527931 -30.07759) to (7.7448658 8.9527931 30.07759) with tilt (0.023627744 -0.27131264 0.54363227) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996101 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031618894 estimated relative force accuracy = 9.5219359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.10007239 -7.1093204 8686.1679 8749.227 11690.077 152.01732 -527.06095 434.39442 -163.94482 8572.5812 8634.8157 11537.209 150.02943 -520.16871 428.71396 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737520 ave 737520 max 737520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737520 Ave neighs/atom = 512.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9581.5352870654369326 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 -7.7468054414251605877 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 8.955035232987331284 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 8.955035232987331284 z final -30.085122821386836023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 8.955035232987331284 z final -30.085122821386836023 30.085122821386836023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 8.955035232987331284 z final -30.085122821386836023 30.085122821386836023 xy final 0.023633661717578243605 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 8.955035232987331284 z final -30.085122821386836023 30.085122821386836023 xy final 0.023633661717578243605 xz final -0.27138058348905780282 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7468054414251605877 7.7468054414251605877 y final -8.955035232987331284 8.955035232987331284 z final -30.085122821386836023 30.085122821386836023 xy final 0.023633661717578243605 xz final -0.27138058348905780282 yz final 0.54376842044264017684 remap Changing box ... triclinic box = (-7.7468054 -8.9527931 -30.07759) to (7.7468054 8.9527931 30.07759) with tilt (0.023627744 -0.27131264 0.54363227) triclinic box = (-7.7468054 -8.9550352 -30.07759) to (7.7468054 8.9550352 30.07759) with tilt (0.023627744 -0.27131264 0.54363227) triclinic box = (-7.7468054 -8.9550352 -30.085123) to (7.7468054 8.9550352 30.085123) with tilt (0.023627744 -0.27131264 0.54363227) triclinic box = (-7.7468054 -8.9550352 -30.085123) to (7.7468054 8.9550352 30.085123) with tilt (0.023633662 -0.27131264 0.54363227) triclinic box = (-7.7468054 -8.9550352 -30.085123) to (7.7468054 8.9550352 30.085123) with tilt (0.023633662 -0.27138058 0.54363227) triclinic box = (-7.7468054 -8.9550352 -30.085123) to (7.7468054 8.9550352 30.085123) with tilt (0.023633662 -0.27138058 0.54376842) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994782 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031641583 estimated relative force accuracy = 9.5287687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.085798313 -7.1093673 6838.3789 6856.5697 10009.15 186.4393 -490.70426 367.9838 -163.94591 6748.9552 6766.9082 9878.263 184.00128 -484.28745 363.17177 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737052 ave 737052 max 737052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737052 Ave neighs/atom = 511.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7798.0421497630804879 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 -7.7487450522016816379 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 8.9572773549785651426 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 8.9572773549785651426 z final -30.092655400961543677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 8.9572773549785651426 z final -30.092655400961543677 30.092655400961543677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 8.9572773549785651426 z final -30.092655400961543677 30.092655400961543677 xy final 0.023639579008944689581 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 8.9572773549785651426 z final -30.092655400961543677 30.092655400961543677 xy final 0.023639579008944689581 xz final -0.27144853055552975452 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7487450522016816379 7.7487450522016816379 y final -8.9572773549785651426 8.9572773549785651426 z final -30.092655400961543677 30.092655400961543677 xy final 0.023639579008944689581 xz final -0.27144853055552975452 yz final 0.54390456676723775153 remap Changing box ... triclinic box = (-7.7487451 -8.9550352 -30.085123) to (7.7487451 8.9550352 30.085123) with tilt (0.023633662 -0.27138058 0.54376842) triclinic box = (-7.7487451 -8.9572774 -30.085123) to (7.7487451 8.9572774 30.085123) with tilt (0.023633662 -0.27138058 0.54376842) triclinic box = (-7.7487451 -8.9572774 -30.092655) to (7.7487451 8.9572774 30.092655) with tilt (0.023633662 -0.27138058 0.54376842) triclinic box = (-7.7487451 -8.9572774 -30.092655) to (7.7487451 8.9572774 30.092655) with tilt (0.023639579 -0.27138058 0.54376842) triclinic box = (-7.7487451 -8.9572774 -30.092655) to (7.7487451 8.9572774 30.092655) with tilt (0.023639579 -0.27144853 0.54376842) triclinic box = (-7.7487451 -8.9572774 -30.092655) to (7.7487451 8.9572774 30.092655) with tilt (0.023639579 -0.27144853 0.54390457) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993463 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031664284 estimated relative force accuracy = 9.5356052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.071521699 -7.1094045 4992.4161 4965.6714 8330.0166 221.11361 -454.3949 301.83375 -163.94676 4927.1316 4900.7366 8221.0872 218.22216 -448.4529 297.88675 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736692 ave 736692 max 736692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736692 Ave neighs/atom = 511.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6016.3184817266192113 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 -7.7506846629782026881 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 8.9595194769697972248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 8.9595194769697972248 z final -30.100187980536251331 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 8.9595194769697972248 z final -30.100187980536251331 30.100187980536251331 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 8.9595194769697972248 z final -30.100187980536251331 30.100187980536251331 xy final 0.023645496300311132087 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 8.9595194769697972248 z final -30.100187980536251331 30.100187980536251331 xy final 0.023645496300311132087 xz final -0.27151647762200176173 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7506846629782026881 7.7506846629782026881 y final -8.9595194769697972248 8.9595194769697972248 z final -30.100187980536251331 30.100187980536251331 xy final 0.023645496300311132087 xz final -0.27151647762200176173 yz final 0.54404071309183532623 remap Changing box ... triclinic box = (-7.7506847 -8.9572774 -30.092655) to (7.7506847 8.9572774 30.092655) with tilt (0.023639579 -0.27144853 0.54390457) triclinic box = (-7.7506847 -8.9595195 -30.092655) to (7.7506847 8.9595195 30.092655) with tilt (0.023639579 -0.27144853 0.54390457) triclinic box = (-7.7506847 -8.9595195 -30.100188) to (7.7506847 8.9595195 30.100188) with tilt (0.023639579 -0.27144853 0.54390457) triclinic box = (-7.7506847 -8.9595195 -30.100188) to (7.7506847 8.9595195 30.100188) with tilt (0.023645496 -0.27144853 0.54390457) triclinic box = (-7.7506847 -8.9595195 -30.100188) to (7.7506847 8.9595195 30.100188) with tilt (0.023645496 -0.27151648 0.54390457) triclinic box = (-7.7506847 -8.9595195 -30.100188) to (7.7506847 8.9595195 30.100188) with tilt (0.023645496 -0.27151648 0.54404071) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992144 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031686998 estimated relative force accuracy = 9.5424455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.057244322 -7.1094322 3148.8918 3076.6267 6652.1827 255.39526 -418.06736 235.58742 -163.9474 3107.7146 3036.3945 6565.1939 252.05553 -412.6004 232.5067 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12992 ave 12992 max 12992 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 = 511.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4236.4343419293463739 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 -7.7526242737547237383 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 8.9617615989610310834 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 8.9617615989610310834 z final -30.107720560110958985 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 8.9617615989610310834 z final -30.107720560110958985 30.107720560110958985 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 8.9617615989610310834 z final -30.107720560110958985 30.107720560110958985 xy final 0.023651413591677574594 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 8.9617615989610310834 z final -30.107720560110958985 30.107720560110958985 xy final 0.023651413591677574594 xz final -0.27158442468847371343 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7526242737547237383 7.7526242737547237383 y final -8.9617615989610310834 8.9617615989610310834 z final -30.107720560110958985 30.107720560110958985 xy final 0.023651413591677574594 xz final -0.27158442468847371343 yz final 0.54417685941643278991 remap Changing box ... triclinic box = (-7.7526243 -8.9595195 -30.100188) to (7.7526243 8.9595195 30.100188) with tilt (0.023645496 -0.27151648 0.54404071) triclinic box = (-7.7526243 -8.9617616 -30.100188) to (7.7526243 8.9617616 30.100188) with tilt (0.023645496 -0.27151648 0.54404071) triclinic box = (-7.7526243 -8.9617616 -30.107721) to (7.7526243 8.9617616 30.107721) with tilt (0.023645496 -0.27151648 0.54404071) triclinic box = (-7.7526243 -8.9617616 -30.107721) to (7.7526243 8.9617616 30.107721) with tilt (0.023651414 -0.27151648 0.54404071) triclinic box = (-7.7526243 -8.9617616 -30.107721) to (7.7526243 8.9617616 30.107721) with tilt (0.023651414 -0.27158442 0.54404071) triclinic box = (-7.7526243 -8.9617616 -30.107721) to (7.7526243 8.9617616 30.107721) with tilt (0.023651414 -0.27158442 0.54417686) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990826 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031709725 estimated relative force accuracy = 9.5492895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.042964464 -7.1094496 1307.0468 1189.2272 4976.1454 289.89625 -381.92856 169.42852 -163.9478 1289.9549 1173.676 4911.0737 286.10535 -376.93418 167.21295 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12972 ave 12972 max 12972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735492 ave 735492 max 735492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735492 Ave neighs/atom = 510.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2458.2348644959006378 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 -7.7545638845312447884 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final 0.02365733088304402057 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final 0.02365733088304402057 xz final -0.27165237175494572064 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final 0.02365733088304402057 xz final -0.27165237175494572064 yz final 0.54431300574103047563 remap Changing box ... triclinic box = (-7.7545639 -8.9617616 -30.107721) to (7.7545639 8.9617616 30.107721) with tilt (0.023651414 -0.27158442 0.54417686) triclinic box = (-7.7545639 -8.9640037 -30.107721) to (7.7545639 8.9640037 30.107721) with tilt (0.023651414 -0.27158442 0.54417686) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023651414 -0.27158442 0.54417686) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023657331 -0.27158442 0.54417686) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023657331 -0.27165237 0.54417686) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023657331 -0.27165237 0.54431301) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989507 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031732464 estimated relative force accuracy = 9.5561373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.028682451 -7.1094578 -533.58489 -696.52851 3301.7897 324.41882 -345.6582 103.38765 -163.94799 -526.60734 -687.42019 3258.6131 320.17648 -341.13812 102.03567 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735192 ave 735192 max 735192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735192 Ave neighs/atom = 510.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 681.52850794117534861 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 -7.7565034953077658386 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 8.9662458429434988005 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 8.9662458429434988005 z final -30.122785719260377846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 8.9662458429434988005 z final -30.122785719260377846 30.122785719260377846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 8.9662458429434988005 z final -30.122785719260377846 30.122785719260377846 xy final 0.023663248174410466546 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 8.9662458429434988005 z final -30.122785719260377846 30.122785719260377846 xy final 0.023663248174410466546 xz final -0.27172031882141767234 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7565034953077658386 7.7565034953077658386 y final -8.9662458429434988005 8.9662458429434988005 z final -30.122785719260377846 30.122785719260377846 xy final 0.023663248174410466546 xz final -0.27172031882141767234 yz final 0.5444491520656279393 remap Changing box ... triclinic box = (-7.7565035 -8.9640037 -30.115253) to (7.7565035 8.9640037 30.115253) with tilt (0.023657331 -0.27165237 0.54431301) triclinic box = (-7.7565035 -8.9662458 -30.115253) to (7.7565035 8.9662458 30.115253) with tilt (0.023657331 -0.27165237 0.54431301) triclinic box = (-7.7565035 -8.9662458 -30.122786) to (7.7565035 8.9662458 30.122786) with tilt (0.023657331 -0.27165237 0.54431301) triclinic box = (-7.7565035 -8.9662458 -30.122786) to (7.7565035 8.9662458 30.122786) with tilt (0.023663248 -0.27165237 0.54431301) triclinic box = (-7.7565035 -8.9662458 -30.122786) to (7.7565035 8.9662458 30.122786) with tilt (0.023663248 -0.27172032 0.54431301) triclinic box = (-7.7565035 -8.9662458 -30.122786) to (7.7565035 8.9662458 30.122786) with tilt (0.023663248 -0.27172032 0.54444915) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988189 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031755215 estimated relative force accuracy = 9.5629888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.014398855 -7.1094571 -2372.5647 -2580.4165 1628.9708 358.83544 -309.48278 37.402274 -163.94798 -2341.5393 -2546.6731 1607.6692 354.14304 -305.43576 36.913174 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734892 ave 734892 max 734892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734892 Ave neighs/atom = 510.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 8.9684879649347326591 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 8.9684879649347326591 z final -30.1303182988350855 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 8.9684879649347326591 z final -30.1303182988350855 30.1303182988350855 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 8.9684879649347326591 z final -30.1303182988350855 30.1303182988350855 xy final 0.023669165465776909052 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 8.9684879649347326591 z final -30.1303182988350855 30.1303182988350855 xy final 0.023669165465776909052 xz final -0.27178826588788962404 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7584431060842868888 7.7584431060842868888 y final -8.9684879649347326591 8.9684879649347326591 z final -30.1303182988350855 30.1303182988350855 xy final 0.023669165465776909052 xz final -0.27178826588788962404 yz final 0.544585298390225514 remap Changing box ... triclinic box = (-7.7584431 -8.9662458 -30.122786) to (7.7584431 8.9662458 30.122786) with tilt (0.023663248 -0.27172032 0.54444915) triclinic box = (-7.7584431 -8.968488 -30.122786) to (7.7584431 8.968488 30.122786) with tilt (0.023663248 -0.27172032 0.54444915) triclinic box = (-7.7584431 -8.968488 -30.130318) to (7.7584431 8.968488 30.130318) with tilt (0.023663248 -0.27172032 0.54444915) triclinic box = (-7.7584431 -8.968488 -30.130318) to (7.7584431 8.968488 30.130318) with tilt (0.023669165 -0.27172032 0.54444915) triclinic box = (-7.7584431 -8.968488 -30.130318) to (7.7584431 8.968488 30.130318) with tilt (0.023669165 -0.27178827 0.54444915) triclinic box = (-7.7584431 -8.968488 -30.130318) to (7.7584431 8.968488 30.130318) with tilt (0.023669165 -0.27178827 0.5445853) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986871 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031777979 estimated relative force accuracy = 9.5698441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.00035207682 -7.1094449 -4209.4531 -4461.4035 -42.184852 392.65441 -273.28586 -28.663029 -163.94769 -4154.4072 -4403.0629 -41.633212 387.51977 -269.71218 -28.28821 Loop time of 3.51e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734244 ave 734244 max 734244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734244 Ave neighs/atom = 509.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 8.9707300869259665177 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 8.9707300869259665177 z final -30.137850878409796707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 8.9707300869259665177 z final -30.137850878409796707 30.137850878409796707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 8.9707300869259665177 z final -30.137850878409796707 30.137850878409796707 xy final 0.023675082757143355028 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 8.9707300869259665177 z final -30.137850878409796707 30.137850878409796707 xy final 0.023675082757143355028 xz final -0.27185621295436163125 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7603827168608088272 7.7603827168608088272 y final -8.9707300869259665177 8.9707300869259665177 z final -30.137850878409796707 30.137850878409796707 xy final 0.023675082757143355028 xz final -0.27185621295436163125 yz final 0.5447214447148230887 remap Changing box ... triclinic box = (-7.7603827 -8.968488 -30.130318) to (7.7603827 8.968488 30.130318) with tilt (0.023669165 -0.27178827 0.5445853) triclinic box = (-7.7603827 -8.9707301 -30.130318) to (7.7603827 8.9707301 30.130318) with tilt (0.023669165 -0.27178827 0.5445853) triclinic box = (-7.7603827 -8.9707301 -30.137851) to (7.7603827 8.9707301 30.137851) with tilt (0.023669165 -0.27178827 0.5445853) triclinic box = (-7.7603827 -8.9707301 -30.137851) to (7.7603827 8.9707301 30.137851) with tilt (0.023675083 -0.27178827 0.5445853) triclinic box = (-7.7603827 -8.9707301 -30.137851) to (7.7603827 8.9707301 30.137851) with tilt (0.023675083 -0.27185621 0.5445853) triclinic box = (-7.7603827 -8.9707301 -30.137851) to (7.7603827 8.9707301 30.137851) with tilt (0.023675083 -0.27185621 0.54472144) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985554 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031800756 estimated relative force accuracy = 9.5767031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.014444952 -7.1094237 -6044.8674 -6341.667 -1711.5492 426.99328 -237.17642 -94.531455 -163.94721 -5965.8202 -6258.7387 -1689.1677 421.4096 -234.07493 -93.295293 Loop time of 6.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12932 ave 12932 max 12932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733872 ave 733872 max 733872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733872 Ave neighs/atom = 509.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 8.9729722089172003763 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 8.9729722089172003763 z final -30.145383457984500808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 8.9729722089172003763 z final -30.145383457984500808 30.145383457984500808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 8.9729722089172003763 z final -30.145383457984500808 30.145383457984500808 xy final 0.023681000048509797534 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 8.9729722089172003763 z final -30.145383457984500808 30.145383457984500808 xy final 0.023681000048509797534 xz final -0.27192416002083352744 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7623223276373289892 7.7623223276373289892 y final -8.9729722089172003763 8.9729722089172003763 z final -30.145383457984500808 30.145383457984500808 xy final 0.023681000048509797534 xz final -0.27192416002083352744 yz final 0.54485759103942055237 remap Changing box ... triclinic box = (-7.7623223 -8.9707301 -30.137851) to (7.7623223 8.9707301 30.137851) with tilt (0.023675083 -0.27185621 0.54472144) triclinic box = (-7.7623223 -8.9729722 -30.137851) to (7.7623223 8.9729722 30.137851) with tilt (0.023675083 -0.27185621 0.54472144) triclinic box = (-7.7623223 -8.9729722 -30.145383) to (7.7623223 8.9729722 30.145383) with tilt (0.023675083 -0.27185621 0.54472144) triclinic box = (-7.7623223 -8.9729722 -30.145383) to (7.7623223 8.9729722 30.145383) with tilt (0.023681 -0.27185621 0.54472144) triclinic box = (-7.7623223 -8.9729722 -30.145383) to (7.7623223 8.9729722 30.145383) with tilt (0.023681 -0.27192416 0.54472144) triclinic box = (-7.7623223 -8.9729722 -30.145383) to (7.7623223 8.9729722 30.145383) with tilt (0.023681 -0.27192416 0.54485759) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984236 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031823545 estimated relative force accuracy = 9.5835659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.028730106 -7.1093931 -7878.5435 -8219.9436 -3379.3149 461.31171 -201.12659 -160.27436 -163.9465 -7775.5179 -8112.4536 -3335.1245 455.27926 -198.49652 -158.1785 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12916 ave 12916 max 12916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733344 ave 733344 max 733344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733344 Ave neighs/atom = 509.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 8.9752143309084342349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 8.9752143309084342349 z final -30.152916037559212015 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 8.9752143309084342349 z final -30.152916037559212015 30.152916037559212015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 8.9752143309084342349 z final -30.152916037559212015 30.152916037559212015 xy final 0.02368691733987624351 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 8.9752143309084342349 z final -30.152916037559212015 30.152916037559212015 xy final 0.02368691733987624351 xz final -0.27199210708730553465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7642619384138500394 7.7642619384138500394 y final -8.9752143309084342349 8.9752143309084342349 z final -30.152916037559212015 30.152916037559212015 xy final 0.02368691733987624351 xz final -0.27199210708730553465 yz final 0.54499373736401823809 remap Changing box ... triclinic box = (-7.7642619 -8.9729722 -30.145383) to (7.7642619 8.9729722 30.145383) with tilt (0.023681 -0.27192416 0.54485759) triclinic box = (-7.7642619 -8.9752143 -30.145383) to (7.7642619 8.9752143 30.145383) with tilt (0.023681 -0.27192416 0.54485759) triclinic box = (-7.7642619 -8.9752143 -30.152916) to (7.7642619 8.9752143 30.152916) with tilt (0.023681 -0.27192416 0.54485759) triclinic box = (-7.7642619 -8.9752143 -30.152916) to (7.7642619 8.9752143 30.152916) with tilt (0.023686917 -0.27192416 0.54485759) triclinic box = (-7.7642619 -8.9752143 -30.152916) to (7.7642619 8.9752143 30.152916) with tilt (0.023686917 -0.27199211 0.54485759) triclinic box = (-7.7642619 -8.9752143 -30.152916) to (7.7642619 8.9752143 30.152916) with tilt (0.023686917 -0.27199211 0.54499374) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982919 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031846346 estimated relative force accuracy = 9.5904325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.04301787 -7.1093524 -9710.3155 -10096.342 -5045.4432 495.59695 -165.0688 -225.97883 -163.94556 -9583.3362 -9964.3149 -4979.4653 489.11616 -162.91024 -223.02377 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12898 ave 12898 max 12898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732936 ave 732936 max 732936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732936 Ave neighs/atom = 508.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 8.9774564528996663171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 8.9774564528996663171 z final -30.160448617133916116 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 8.9774564528996663171 z final -30.160448617133916116 30.160448617133916116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 8.9774564528996663171 z final -30.160448617133916116 30.160448617133916116 xy final 0.023692834631242682547 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 8.9774564528996663171 z final -30.160448617133916116 30.160448617133916116 xy final 0.023692834631242682547 xz final -0.27206005415377748635 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7662015491903702014 7.7662015491903702014 y final -8.9774564528996663171 8.9774564528996663171 z final -30.160448617133916116 30.160448617133916116 xy final 0.023692834631242682547 xz final -0.27206005415377748635 yz final 0.54512988368861570176 remap Changing box ... triclinic box = (-7.7662015 -8.9752143 -30.152916) to (7.7662015 8.9752143 30.152916) with tilt (0.023686917 -0.27199211 0.54499374) triclinic box = (-7.7662015 -8.9774565 -30.152916) to (7.7662015 8.9774565 30.152916) with tilt (0.023686917 -0.27199211 0.54499374) triclinic box = (-7.7662015 -8.9774565 -30.160449) to (7.7662015 8.9774565 30.160449) with tilt (0.023686917 -0.27199211 0.54499374) triclinic box = (-7.7662015 -8.9774565 -30.160449) to (7.7662015 8.9774565 30.160449) with tilt (0.023692835 -0.27199211 0.54499374) triclinic box = (-7.7662015 -8.9774565 -30.160449) to (7.7662015 8.9774565 30.160449) with tilt (0.023692835 -0.27206005 0.54499374) triclinic box = (-7.7662015 -8.9774565 -30.160449) to (7.7662015 8.9774565 30.160449) with tilt (0.023692835 -0.27206005 0.54512988) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981602 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003186916 estimated relative force accuracy = 9.5973028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.057307691 -7.1093023 -11540.419 -11971.149 -6709.8617 529.80569 -129.04469 -291.72183 -163.94441 -11389.508 -11814.605 -6622.1186 522.87756 -127.35721 -287.90706 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 atoms 140.4% 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 | | 7.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732648 ave 732648 max 732648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732648 Ave neighs/atom = 508.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 8.9796985748909001757 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 8.9796985748909001757 z final -30.167981196708627323 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 8.9796985748909001757 z final -30.167981196708627323 30.167981196708627323 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 8.9796985748909001757 z final -30.167981196708627323 30.167981196708627323 xy final 0.023698751922609128523 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 8.9796985748909001757 z final -30.167981196708627323 30.167981196708627323 xy final 0.023698751922609128523 xz final -0.27212800122024949356 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7681411599668921397 7.7681411599668921397 y final -8.9796985748909001757 8.9796985748909001757 z final -30.167981196708627323 30.167981196708627323 xy final 0.023698751922609128523 xz final -0.27212800122024949356 yz final 0.54526603001321327646 remap Changing box ... triclinic box = (-7.7681412 -8.9774565 -30.160449) to (7.7681412 8.9774565 30.160449) with tilt (0.023692835 -0.27206005 0.54512988) triclinic box = (-7.7681412 -8.9796986 -30.160449) to (7.7681412 8.9796986 30.160449) with tilt (0.023692835 -0.27206005 0.54512988) triclinic box = (-7.7681412 -8.9796986 -30.167981) to (7.7681412 8.9796986 30.167981) with tilt (0.023692835 -0.27206005 0.54512988) triclinic box = (-7.7681412 -8.9796986 -30.167981) to (7.7681412 8.9796986 30.167981) with tilt (0.023698752 -0.27206005 0.54512988) triclinic box = (-7.7681412 -8.9796986 -30.167981) to (7.7681412 8.9796986 30.167981) with tilt (0.023698752 -0.272128 0.54512988) triclinic box = (-7.7681412 -8.9796986 -30.167981) to (7.7681412 8.9796986 30.167981) with tilt (0.023698752 -0.272128 0.54526603) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980285 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031891986 estimated relative force accuracy = 9.6041769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.071598519 -7.1092421 -13368.67 -13843.962 -8372.5813 563.96933 -93.043787 -357.36834 -163.94302 -13193.852 -13662.929 -8263.0953 556.59445 -91.827078 -352.69513 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732072 ave 732072 max 732072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732072 Ave neighs/atom = 508.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 8.9819406968821358106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 8.9819406968821358106 z final -30.17551377628333853 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 8.9819406968821358106 z final -30.17551377628333853 30.17551377628333853 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 8.9819406968821358106 z final -30.17551377628333853 30.17551377628333853 xy final 0.023704669213975574499 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 8.9819406968821358106 z final -30.17551377628333853 30.17551377628333853 xy final 0.023704669213975574499 xz final -0.27219594828672150078 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7700807707434140781 7.7700807707434140781 y final -8.9819406968821358106 8.9819406968821358106 z final -30.17551377628333853 30.17551377628333853 xy final 0.023704669213975574499 xz final -0.27219594828672150078 yz final 0.54540217633781085116 remap Changing box ... triclinic box = (-7.7700808 -8.9796986 -30.167981) to (7.7700808 8.9796986 30.167981) with tilt (0.023698752 -0.272128 0.54526603) triclinic box = (-7.7700808 -8.9819407 -30.167981) to (7.7700808 8.9819407 30.167981) with tilt (0.023698752 -0.272128 0.54526603) triclinic box = (-7.7700808 -8.9819407 -30.175514) to (7.7700808 8.9819407 30.175514) with tilt (0.023698752 -0.272128 0.54526603) triclinic box = (-7.7700808 -8.9819407 -30.175514) to (7.7700808 8.9819407 30.175514) with tilt (0.023704669 -0.272128 0.54526603) triclinic box = (-7.7700808 -8.9819407 -30.175514) to (7.7700808 8.9819407 30.175514) with tilt (0.023704669 -0.27219595 0.54526603) triclinic box = (-7.7700808 -8.9819407 -30.175514) to (7.7700808 8.9819407 30.175514) with tilt (0.023704669 -0.27219595 0.54540218) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978968 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031914825 estimated relative force accuracy = 9.6110547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.08589218 -7.1091717 -15194.974 -15714.735 -10033.46 598.02569 -57.005791 -422.8402 -163.9414 -14996.274 -15509.237 -9902.2549 590.20546 -56.260342 -417.31083 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731628 ave 731628 max 731628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731628 Ave neighs/atom = 508.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 8.9841828188733678928 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 8.9841828188733678928 z final -30.183046355858046184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 8.9841828188733678928 z final -30.183046355858046184 30.183046355858046184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 8.9841828188733678928 z final -30.183046355858046184 30.183046355858046184 xy final 0.023710586505342017005 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 8.9841828188733678928 z final -30.183046355858046184 30.183046355858046184 xy final 0.023710586505342017005 xz final -0.27226389535319339696 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7720203815199333519 7.7720203815199333519 y final -8.9841828188733678928 8.9841828188733678928 z final -30.183046355858046184 30.183046355858046184 xy final 0.023710586505342017005 xz final -0.27226389535319339696 yz final 0.54553832266240831483 remap Changing box ... triclinic box = (-7.7720204 -8.9819407 -30.175514) to (7.7720204 8.9819407 30.175514) with tilt (0.023704669 -0.27219595 0.54540218) triclinic box = (-7.7720204 -8.9841828 -30.175514) to (7.7720204 8.9841828 30.175514) with tilt (0.023704669 -0.27219595 0.54540218) triclinic box = (-7.7720204 -8.9841828 -30.183046) to (7.7720204 8.9841828 30.183046) with tilt (0.023704669 -0.27219595 0.54540218) triclinic box = (-7.7720204 -8.9841828 -30.183046) to (7.7720204 8.9841828 30.183046) with tilt (0.023710587 -0.27219595 0.54540218) triclinic box = (-7.7720204 -8.9841828 -30.183046) to (7.7720204 8.9841828 30.183046) with tilt (0.023710587 -0.2722639 0.54540218) triclinic box = (-7.7720204 -8.9841828 -30.183046) to (7.7720204 8.9841828 30.183046) with tilt (0.023710587 -0.2722639 0.54553832) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977652 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031937676 estimated relative force accuracy = 9.6179363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.1001872 -7.109092 -17019.642 -17583.824 -11692.814 632.10155 -20.986974 -488.33294 -163.93956 -16797.08 -17353.885 -11539.911 623.83573 -20.712533 -481.94714 Loop time of 3.31e-07 on 1 procs for 0 steps with 1440 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731064 ave 731064 max 731064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731064 Ave neighs/atom = 507.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 8.9864249408646017514 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 8.9864249408646017514 z final -30.19057893543275739 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 8.9864249408646017514 z final -30.19057893543275739 30.19057893543275739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 8.9864249408646017514 z final -30.19057893543275739 30.19057893543275739 xy final 0.023716503796708462981 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 8.9864249408646017514 z final -30.19057893543275739 30.19057893543275739 xy final 0.023716503796708462981 xz final -0.27233184241966540418 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7739599922964552903 7.7739599922964552903 y final -8.9864249408646017514 8.9864249408646017514 z final -30.19057893543275739 30.19057893543275739 xy final 0.023716503796708462981 xz final -0.27233184241966540418 yz final 0.54567446898700600055 remap Changing box ... triclinic box = (-7.77396 -8.9841828 -30.183046) to (7.77396 8.9841828 30.183046) with tilt (0.023710587 -0.2722639 0.54553832) triclinic box = (-7.77396 -8.9864249 -30.183046) to (7.77396 8.9864249 30.183046) with tilt (0.023710587 -0.2722639 0.54553832) triclinic box = (-7.77396 -8.9864249 -30.190579) to (7.77396 8.9864249 30.190579) with tilt (0.023710587 -0.2722639 0.54553832) triclinic box = (-7.77396 -8.9864249 -30.190579) to (7.77396 8.9864249 30.190579) with tilt (0.023716504 -0.2722639 0.54553832) triclinic box = (-7.77396 -8.9864249 -30.190579) to (7.77396 8.9864249 30.190579) with tilt (0.023716504 -0.27233184 0.54553832) triclinic box = (-7.77396 -8.9864249 -30.190579) to (7.77396 8.9864249 30.190579) with tilt (0.023716504 -0.27233184 0.54567447) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976335 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003196054 estimated relative force accuracy = 9.6248216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.11448323 -7.1090022 -18842.373 -19451.05 -13350.469 666.07664 15.030961 -553.89434 -163.93749 -18595.976 -19196.694 -13175.889 657.36653 14.834405 -546.65122 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12860 ave 12860 max 12860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730344 ave 730344 max 730344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730344 Ave neighs/atom = 507.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 8.9886670628558373863 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 8.9886670628558373863 z final -30.198111515007468597 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 8.9886670628558373863 z final -30.198111515007468597 30.198111515007468597 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 8.9886670628558373863 z final -30.198111515007468597 30.198111515007468597 xy final 0.023722421088074908957 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 8.9886670628558373863 z final -30.198111515007468597 30.198111515007468597 xy final 0.023722421088074908957 xz final -0.27239978948613741139 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7758996030729772286 7.7758996030729772286 y final -8.9886670628558373863 8.9886670628558373863 z final -30.198111515007468597 30.198111515007468597 xy final 0.023722421088074908957 xz final -0.27239978948613741139 yz final 0.54581061531160357525 remap Changing box ... triclinic box = (-7.7758996 -8.9864249 -30.190579) to (7.7758996 8.9864249 30.190579) with tilt (0.023716504 -0.27233184 0.54567447) triclinic box = (-7.7758996 -8.9886671 -30.190579) to (7.7758996 8.9886671 30.190579) with tilt (0.023716504 -0.27233184 0.54567447) triclinic box = (-7.7758996 -8.9886671 -30.198112) to (7.7758996 8.9886671 30.198112) with tilt (0.023716504 -0.27233184 0.54567447) triclinic box = (-7.7758996 -8.9886671 -30.198112) to (7.7758996 8.9886671 30.198112) with tilt (0.023722421 -0.27233184 0.54567447) triclinic box = (-7.7758996 -8.9886671 -30.198112) to (7.7758996 8.9886671 30.198112) with tilt (0.023722421 -0.27239979 0.54567447) triclinic box = (-7.7758996 -8.9886671 -30.198112) to (7.7758996 8.9886671 30.198112) with tilt (0.023722421 -0.27239979 0.54581062) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975019 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031983416 estimated relative force accuracy = 9.6317107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.12878079 -7.1089023 -20663.379 -21316.278 -15006.532 699.96659 51.00645 -619.53871 -163.93518 -20393.17 -21037.531 -14810.295 690.81331 50.339453 -611.43717 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729708 ave 729708 max 729708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729708 Ave neighs/atom = 506.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 8.9909091848470694686 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 8.9909091848470694686 z final -30.205644094582172698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 8.9909091848470694686 z final -30.205644094582172698 30.205644094582172698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 8.9909091848470694686 z final -30.205644094582172698 30.205644094582172698 xy final 0.023728338379441351463 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 8.9909091848470694686 z final -30.205644094582172698 30.205644094582172698 xy final 0.023728338379441351463 xz final -0.27246773655260930758 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7778392138494973906 7.7778392138494973906 y final -8.9909091848470694686 8.9909091848470694686 z final -30.205644094582172698 30.205644094582172698 xy final 0.023728338379441351463 xz final -0.27246773655260930758 yz final 0.54594676163620103893 remap Changing box ... triclinic box = (-7.7778392 -8.9886671 -30.198112) to (7.7778392 8.9886671 30.198112) with tilt (0.023722421 -0.27239979 0.54581062) triclinic box = (-7.7778392 -8.9909092 -30.198112) to (7.7778392 8.9909092 30.198112) with tilt (0.023722421 -0.27239979 0.54581062) triclinic box = (-7.7778392 -8.9909092 -30.205644) to (7.7778392 8.9909092 30.205644) with tilt (0.023722421 -0.27239979 0.54581062) triclinic box = (-7.7778392 -8.9909092 -30.205644) to (7.7778392 8.9909092 30.205644) with tilt (0.023728338 -0.27239979 0.54581062) triclinic box = (-7.7778392 -8.9909092 -30.205644) to (7.7778392 8.9909092 30.205644) with tilt (0.023728338 -0.27246774 0.54581062) triclinic box = (-7.7778392 -8.9909092 -30.205644) to (7.7778392 8.9909092 30.205644) with tilt (0.023728338 -0.27246774 0.54594676) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973703 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032006305 estimated relative force accuracy = 9.6386036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.14308017 -7.1087926 -22482.771 -23179.544 -16661.119 733.99637 86.80047 -684.95703 -163.93265 -22188.77 -22876.431 -16443.246 724.39809 85.665403 -676.00003 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729348 ave 729348 max 729348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729348 Ave neighs/atom = 506.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 8.9931513068383033271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 8.9931513068383033271 z final -30.213176674156883905 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 8.9931513068383033271 z final -30.213176674156883905 30.213176674156883905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 8.9931513068383033271 z final -30.213176674156883905 30.213176674156883905 xy final 0.023734255670807797439 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 8.9931513068383033271 z final -30.213176674156883905 30.213176674156883905 xy final 0.023734255670807797439 xz final -0.27253568361908131479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.779778824626019329 7.779778824626019329 y final -8.9931513068383033271 8.9931513068383033271 z final -30.213176674156883905 30.213176674156883905 xy final 0.023734255670807797439 xz final -0.27253568361908131479 yz final 0.54608290796079861362 remap Changing box ... triclinic box = (-7.7797788 -8.9909092 -30.205644) to (7.7797788 8.9909092 30.205644) with tilt (0.023728338 -0.27246774 0.54594676) triclinic box = (-7.7797788 -8.9931513 -30.205644) to (7.7797788 8.9931513 30.205644) with tilt (0.023728338 -0.27246774 0.54594676) triclinic box = (-7.7797788 -8.9931513 -30.213177) to (7.7797788 8.9931513 30.213177) with tilt (0.023728338 -0.27246774 0.54594676) triclinic box = (-7.7797788 -8.9931513 -30.213177) to (7.7797788 8.9931513 30.213177) with tilt (0.023734256 -0.27246774 0.54594676) triclinic box = (-7.7797788 -8.9931513 -30.213177) to (7.7797788 8.9931513 30.213177) with tilt (0.023734256 -0.27253568 0.54594676) triclinic box = (-7.7797788 -8.9931513 -30.213177) to (7.7797788 8.9931513 30.213177) with tilt (0.023734256 -0.27253568 0.54608291) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972388 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032029206 estimated relative force accuracy = 9.6455002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.15738195 -7.1086739 -24300.501 -25041.628 -18314.127 768.00023 122.53001 -750.27205 -163.92992 -23982.73 -24714.165 -18074.638 757.9573 120.92772 -740.46094 Loop time of 5e-07 on 1 procs for 0 steps with 1440 atoms 400.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728568 ave 728568 max 728568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728568 Ave neighs/atom = 505.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 8.9953934288295354094 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 8.9953934288295354094 z final -30.220709253731588007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 8.9953934288295354094 z final -30.220709253731588007 30.220709253731588007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 8.9953934288295354094 z final -30.220709253731588007 30.220709253731588007 xy final 0.023740172962174236476 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 8.9953934288295354094 z final -30.220709253731588007 30.220709253731588007 xy final 0.023740172962174236476 xz final -0.27260363068555326649 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7817184354025386028 7.7817184354025386028 y final -8.9953934288295354094 8.9953934288295354094 z final -30.220709253731588007 30.220709253731588007 xy final 0.023740172962174236476 xz final -0.27260363068555326649 yz final 0.5462190542853960773 remap Changing box ... triclinic box = (-7.7817184 -8.9931513 -30.213177) to (7.7817184 8.9931513 30.213177) with tilt (0.023734256 -0.27253568 0.54608291) triclinic box = (-7.7817184 -8.9953934 -30.213177) to (7.7817184 8.9953934 30.213177) with tilt (0.023734256 -0.27253568 0.54608291) triclinic box = (-7.7817184 -8.9953934 -30.220709) to (7.7817184 8.9953934 30.220709) with tilt (0.023734256 -0.27253568 0.54608291) triclinic box = (-7.7817184 -8.9953934 -30.220709) to (7.7817184 8.9953934 30.220709) with tilt (0.023740173 -0.27253568 0.54608291) triclinic box = (-7.7817184 -8.9953934 -30.220709) to (7.7817184 8.9953934 30.220709) with tilt (0.023740173 -0.27260363 0.54608291) triclinic box = (-7.7817184 -8.9953934 -30.220709) to (7.7817184 8.9953934 30.220709) with tilt (0.023740173 -0.27260363 0.54621905) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971072 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003205212 estimated relative force accuracy = 9.6524006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.17168406 -7.1085453 -26116.331 -26901.836 -19965.387 802.04259 158.247 -815.52183 -163.92695 -25774.815 -26550.048 -19704.305 791.55449 156.17764 -804.85747 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728352 ave 728352 max 728352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728352 Ave neighs/atom = 505.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 8.9976355508207710443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 8.9976355508207710443 z final -30.228241833306299213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 8.9976355508207710443 z final -30.228241833306299213 30.228241833306299213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 8.9976355508207710443 z final -30.228241833306299213 30.228241833306299213 xy final 0.023746090253540682452 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 8.9976355508207710443 z final -30.228241833306299213 30.228241833306299213 xy final 0.023746090253540682452 xz final -0.2726715777520252737 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7836580461790605412 7.7836580461790605412 y final -8.9976355508207710443 8.9976355508207710443 z final -30.228241833306299213 30.228241833306299213 xy final 0.023746090253540682452 xz final -0.2726715777520252737 yz final 0.54635520060999376302 remap Changing box ... triclinic box = (-7.783658 -8.9953934 -30.220709) to (7.783658 8.9953934 30.220709) with tilt (0.023740173 -0.27260363 0.54621905) triclinic box = (-7.783658 -8.9976356 -30.220709) to (7.783658 8.9976356 30.220709) with tilt (0.023740173 -0.27260363 0.54621905) triclinic box = (-7.783658 -8.9976356 -30.228242) to (7.783658 8.9976356 30.228242) with tilt (0.023740173 -0.27260363 0.54621905) triclinic box = (-7.783658 -8.9976356 -30.228242) to (7.783658 8.9976356 30.228242) with tilt (0.02374609 -0.27260363 0.54621905) triclinic box = (-7.783658 -8.9976356 -30.228242) to (7.783658 8.9976356 30.228242) with tilt (0.02374609 -0.27267158 0.54621905) triclinic box = (-7.783658 -8.9976356 -30.228242) to (7.783658 8.9976356 30.228242) with tilt (0.02374609 -0.27267158 0.5463552) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969757 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032075046 estimated relative force accuracy = 9.6593047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.18598837 -7.1084064 -27930.356 -28760.163 -21614.713 835.83519 193.9667 -880.78689 -163.92375 -27565.118 -28384.074 -21332.063 824.9052 191.43025 -869.26907 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727548 ave 727548 max 727548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727548 Ave neighs/atom = 505.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 8.9998776728120049029 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 8.9998776728120049029 z final -30.23577441288101042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 8.9998776728120049029 z final -30.23577441288101042 30.23577441288101042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 8.9998776728120049029 z final -30.23577441288101042 30.23577441288101042 xy final 0.023752007544907128428 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 8.9998776728120049029 z final -30.23577441288101042 30.23577441288101042 xy final 0.023752007544907128428 xz final -0.27273952481849728091 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7855976569555824796 7.7855976569555824796 y final -8.9998776728120049029 8.9998776728120049029 z final -30.23577441288101042 30.23577441288101042 xy final 0.023752007544907128428 xz final -0.27273952481849728091 yz final 0.54649134693459133771 remap Changing box ... triclinic box = (-7.7855977 -8.9976356 -30.228242) to (7.7855977 8.9976356 30.228242) with tilt (0.02374609 -0.27267158 0.5463552) triclinic box = (-7.7855977 -8.9998777 -30.228242) to (7.7855977 8.9998777 30.228242) with tilt (0.02374609 -0.27267158 0.5463552) triclinic box = (-7.7855977 -8.9998777 -30.235774) to (7.7855977 8.9998777 30.235774) with tilt (0.02374609 -0.27267158 0.5463552) triclinic box = (-7.7855977 -8.9998777 -30.235774) to (7.7855977 8.9998777 30.235774) with tilt (0.023752008 -0.27267158 0.5463552) triclinic box = (-7.7855977 -8.9998777 -30.235774) to (7.7855977 8.9998777 30.235774) with tilt (0.023752008 -0.27273952 0.5463552) triclinic box = (-7.7855977 -8.9998777 -30.235774) to (7.7855977 8.9998777 30.235774) with tilt (0.023752008 -0.27273952 0.54649135) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968442 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032097984 estimated relative force accuracy = 9.6662126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.20029493 -7.1082573 -29742.745 -30616.78 -23262.743 869.65428 229.57437 -945.91757 -163.92031 -29353.807 -30216.413 -22958.542 858.28204 226.57229 -933.54806 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726516 ave 726516 max 726516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726516 Ave neighs/atom = 504.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 9.0021197948032369851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 9.0021197948032369851 z final -30.243306992455714521 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 9.0021197948032369851 z final -30.243306992455714521 30.243306992455714521 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 9.0021197948032369851 z final -30.243306992455714521 30.243306992455714521 xy final 0.023757924836273570934 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 9.0021197948032369851 z final -30.243306992455714521 30.243306992455714521 xy final 0.023757924836273570934 xz final -0.2728074718849691771 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7875372677321026416 7.7875372677321026416 y final -9.0021197948032369851 9.0021197948032369851 z final -30.243306992455714521 30.243306992455714521 xy final 0.023757924836273570934 xz final -0.2728074718849691771 yz final 0.54662749325918880139 remap Changing box ... triclinic box = (-7.7875373 -8.9998777 -30.235774) to (7.7875373 8.9998777 30.235774) with tilt (0.023752008 -0.27273952 0.54649135) triclinic box = (-7.7875373 -9.0021198 -30.235774) to (7.7875373 9.0021198 30.235774) with tilt (0.023752008 -0.27273952 0.54649135) triclinic box = (-7.7875373 -9.0021198 -30.243307) to (7.7875373 9.0021198 30.243307) with tilt (0.023752008 -0.27273952 0.54649135) triclinic box = (-7.7875373 -9.0021198 -30.243307) to (7.7875373 9.0021198 30.243307) with tilt (0.023757925 -0.27273952 0.54649135) triclinic box = (-7.7875373 -9.0021198 -30.243307) to (7.7875373 9.0021198 30.243307) with tilt (0.023757925 -0.27280747 0.54649135) triclinic box = (-7.7875373 -9.0021198 -30.243307) to (7.7875373 9.0021198 30.243307) with tilt (0.023757925 -0.27280747 0.54662749) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967127 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032120935 estimated relative force accuracy = 9.6731243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.21460276 -7.1080992 -31553.241 -32471.208 -24909.063 903.49629 265.03101 -1011.0715 -163.91666 -31140.628 -32046.591 -24583.334 891.68151 261.56527 -997.84996 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725628 ave 725628 max 725628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725628 Ave neighs/atom = 503.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 9.0043619167944708437 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 9.0043619167944708437 z final -30.250839572030425728 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 9.0043619167944708437 z final -30.250839572030425728 30.250839572030425728 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 9.0043619167944708437 z final -30.250839572030425728 30.250839572030425728 xy final 0.02376384212764001691 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 9.0043619167944708437 z final -30.250839572030425728 30.250839572030425728 xy final 0.02376384212764001691 xz final -0.27287541895144118431 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7894768785086236917 7.7894768785086236917 y final -9.0043619167944708437 9.0043619167944708437 z final -30.250839572030425728 30.250839572030425728 xy final 0.02376384212764001691 xz final -0.27287541895144118431 yz final 0.54676363958378637609 remap Changing box ... triclinic box = (-7.7894769 -9.0021198 -30.243307) to (7.7894769 9.0021198 30.243307) with tilt (0.023757925 -0.27280747 0.54662749) triclinic box = (-7.7894769 -9.0043619 -30.243307) to (7.7894769 9.0043619 30.243307) with tilt (0.023757925 -0.27280747 0.54662749) triclinic box = (-7.7894769 -9.0043619 -30.25084) to (7.7894769 9.0043619 30.25084) with tilt (0.023757925 -0.27280747 0.54662749) triclinic box = (-7.7894769 -9.0043619 -30.25084) to (7.7894769 9.0043619 30.25084) with tilt (0.023763842 -0.27280747 0.54662749) triclinic box = (-7.7894769 -9.0043619 -30.25084) to (7.7894769 9.0043619 30.25084) with tilt (0.023763842 -0.27287542 0.54662749) triclinic box = (-7.7894769 -9.0043619 -30.25084) to (7.7894769 9.0043619 30.25084) with tilt (0.023763842 -0.27287542 0.54676364) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965813 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032143899 estimated relative force accuracy = 9.6800397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.22891201 -7.1079307 -33361.655 -34323.965 -26553.802 937.12479 300.6197 -1076.095 -163.91278 -32925.393 -33875.12 -26206.565 924.87026 296.68858 -1062.0232 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12812 ave 12812 max 12812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724668 ave 724668 max 724668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724668 Ave neighs/atom = 503.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 9.0066040387857064786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 9.0066040387857064786 z final -30.258372151605136935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 9.0066040387857064786 z final -30.258372151605136935 30.258372151605136935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 9.0066040387857064786 z final -30.258372151605136935 30.258372151605136935 xy final 0.023769759419006462886 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 9.0066040387857064786 z final -30.258372151605136935 30.258372151605136935 xy final 0.023769759419006462886 xz final -0.27294336601791319152 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7914164892851456301 7.7914164892851456301 y final -9.0066040387857064786 9.0066040387857064786 z final -30.258372151605136935 30.258372151605136935 xy final 0.023769759419006462886 xz final -0.27294336601791319152 yz final 0.54689978590838406181 remap Changing box ... triclinic box = (-7.7914165 -9.0043619 -30.25084) to (7.7914165 9.0043619 30.25084) with tilt (0.023763842 -0.27287542 0.54676364) triclinic box = (-7.7914165 -9.006604 -30.25084) to (7.7914165 9.006604 30.25084) with tilt (0.023763842 -0.27287542 0.54676364) triclinic box = (-7.7914165 -9.006604 -30.258372) to (7.7914165 9.006604 30.258372) with tilt (0.023763842 -0.27287542 0.54676364) triclinic box = (-7.7914165 -9.006604 -30.258372) to (7.7914165 9.006604 30.258372) with tilt (0.023769759 -0.27287542 0.54676364) triclinic box = (-7.7914165 -9.006604 -30.258372) to (7.7914165 9.006604 30.258372) with tilt (0.023769759 -0.27294337 0.54676364) triclinic box = (-7.7914165 -9.006604 -30.258372) to (7.7914165 9.006604 30.258372) with tilt (0.023769759 -0.27294337 0.54689979) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964498 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032166875 estimated relative force accuracy = 9.6869589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.24322323 -7.1077525 -35168.773 -36175.182 -28196.933 970.9299 336.14499 -1141.0307 -163.90867 -34708.88 -35702.129 -27828.209 958.23331 331.74932 -1126.1098 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723756 ave 723756 max 723756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723756 Ave neighs/atom = 502.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 9.0088461607769385608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 9.0088461607769385608 z final -30.265904731179841036 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 9.0088461607769385608 z final -30.265904731179841036 30.265904731179841036 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 9.0088461607769385608 z final -30.265904731179841036 30.265904731179841036 xy final 0.023775676710372905392 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 9.0088461607769385608 z final -30.265904731179841036 30.265904731179841036 xy final 0.023775676710372905392 xz final -0.27301131308438508771 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7933561000616657921 7.7933561000616657921 y final -9.0088461607769385608 9.0088461607769385608 z final -30.265904731179841036 30.265904731179841036 xy final 0.023775676710372905392 xz final -0.27301131308438508771 yz final 0.54703593223298152548 remap Changing box ... triclinic box = (-7.7933561 -9.006604 -30.258372) to (7.7933561 9.006604 30.258372) with tilt (0.023769759 -0.27294337 0.54689979) triclinic box = (-7.7933561 -9.0088462 -30.258372) to (7.7933561 9.0088462 30.258372) with tilt (0.023769759 -0.27294337 0.54689979) triclinic box = (-7.7933561 -9.0088462 -30.265905) to (7.7933561 9.0088462 30.265905) with tilt (0.023769759 -0.27294337 0.54689979) triclinic box = (-7.7933561 -9.0088462 -30.265905) to (7.7933561 9.0088462 30.265905) with tilt (0.023775677 -0.27294337 0.54689979) triclinic box = (-7.7933561 -9.0088462 -30.265905) to (7.7933561 9.0088462 30.265905) with tilt (0.023775677 -0.27301131 0.54689979) triclinic box = (-7.7933561 -9.0088462 -30.265905) to (7.7933561 9.0088462 30.265905) with tilt (0.023775677 -0.27301131 0.54703593) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963184 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032189864 estimated relative force accuracy = 9.6938818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.2575362 -7.1075645 -36974.198 -38024.528 -29838.277 1004.6848 371.48454 -1206.0129 -163.90433 -36490.696 -37527.291 -29448.09 991.54683 366.62674 -1190.2422 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722460 ave 722460 max 722460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722460 Ave neighs/atom = 501.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 9.0110882827681724194 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 9.0110882827681724194 z final -30.273437310754552243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 9.0110882827681724194 z final -30.273437310754552243 30.273437310754552243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 9.0110882827681724194 z final -30.273437310754552243 30.273437310754552243 xy final 0.023781594001739351368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 9.0110882827681724194 z final -30.273437310754552243 30.273437310754552243 xy final 0.023781594001739351368 xz final -0.27307926015085709492 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7952957108381877305 7.7952957108381877305 y final -9.0110882827681724194 9.0110882827681724194 z final -30.273437310754552243 30.273437310754552243 xy final 0.023781594001739351368 xz final -0.27307926015085709492 yz final 0.54717207855757910018 remap Changing box ... triclinic box = (-7.7952957 -9.0088462 -30.265905) to (7.7952957 9.0088462 30.265905) with tilt (0.023775677 -0.27301131 0.54703593) triclinic box = (-7.7952957 -9.0110883 -30.265905) to (7.7952957 9.0110883 30.265905) with tilt (0.023775677 -0.27301131 0.54703593) triclinic box = (-7.7952957 -9.0110883 -30.273437) to (7.7952957 9.0110883 30.273437) with tilt (0.023775677 -0.27301131 0.54703593) triclinic box = (-7.7952957 -9.0110883 -30.273437) to (7.7952957 9.0110883 30.273437) with tilt (0.023781594 -0.27301131 0.54703593) triclinic box = (-7.7952957 -9.0110883 -30.273437) to (7.7952957 9.0110883 30.273437) with tilt (0.023781594 -0.27307926 0.54703593) triclinic box = (-7.7952957 -9.0110883 -30.273437) to (7.7952957 9.0110883 30.273437) with tilt (0.023781594 -0.27307926 0.54717208) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896187 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032212865 estimated relative force accuracy = 9.7008085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.27185087 -7.1073666 -38777.869 -39871.978 -31478.074 1038.5713 406.90078 -1270.8637 -163.89977 -38270.782 -39350.583 -31066.443 1024.9902 401.57985 -1254.2449 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721188 ave 721188 max 721188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721188 Ave neighs/atom = 500.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 9.0133304047594045016 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 9.0133304047594045016 z final -30.280969890329256344 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 9.0133304047594045016 z final -30.280969890329256344 30.280969890329256344 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 9.0133304047594045016 z final -30.280969890329256344 30.280969890329256344 xy final 0.023787511293105790405 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 9.0133304047594045016 z final -30.280969890329256344 30.280969890329256344 xy final 0.023787511293105790405 xz final -0.27314720721732904662 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7972353216147078925 7.7972353216147078925 y final -9.0133304047594045016 9.0133304047594045016 z final -30.280969890329256344 30.280969890329256344 xy final 0.023787511293105790405 xz final -0.27314720721732904662 yz final 0.54730822488217656385 remap Changing box ... triclinic box = (-7.7972353 -9.0110883 -30.273437) to (7.7972353 9.0110883 30.273437) with tilt (0.023781594 -0.27307926 0.54717208) triclinic box = (-7.7972353 -9.0133304 -30.273437) to (7.7972353 9.0133304 30.273437) with tilt (0.023781594 -0.27307926 0.54717208) triclinic box = (-7.7972353 -9.0133304 -30.28097) to (7.7972353 9.0133304 30.28097) with tilt (0.023781594 -0.27307926 0.54717208) triclinic box = (-7.7972353 -9.0133304 -30.28097) to (7.7972353 9.0133304 30.28097) with tilt (0.023787511 -0.27307926 0.54717208) triclinic box = (-7.7972353 -9.0133304 -30.28097) to (7.7972353 9.0133304 30.28097) with tilt (0.023787511 -0.27314721 0.54717208) triclinic box = (-7.7972353 -9.0133304 -30.28097) to (7.7972353 9.0133304 30.28097) with tilt (0.023787511 -0.27314721 0.54730822) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960556 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032235878 estimated relative force accuracy = 9.707739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0.28616667 -7.1071581 -40579.174 -41716.899 -33116.193 1072.2337 442.37832 -1335.6739 -163.89496 -40048.531 -41171.378 -32683.142 1058.2124 436.59346 -1318.2076 Loop time of 3.61e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720588 ave 720588 max 720588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720588 Ave neighs/atom = 500.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 681.52850794117534861 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 -7.7545638845312447884 $(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 -7.7545638845312447884 7.7545638845312447884 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 -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 $(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 -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 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 -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 $(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 -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 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 -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final 0.02365733088304402057 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final 0.02365733088304402057 xz final -0.27165237175494572064 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7545638845312447884 7.7545638845312447884 y final -8.964003720952264942 8.964003720952264942 z final -30.115253139685670192 30.115253139685670192 xy final 0.02365733088304402057 xz final -0.27165237175494572064 yz final 0.54431300574103047563 remap Changing box ... triclinic box = (-7.7545639 -9.0133304 -30.28097) to (7.7545639 9.0133304 30.28097) with tilt (0.023787511 -0.27314721 0.54730822) triclinic box = (-7.7545639 -8.9640037 -30.28097) to (7.7545639 8.9640037 30.28097) with tilt (0.023787511 -0.27314721 0.54730822) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023787511 -0.27314721 0.54730822) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023657331 -0.27314721 0.54730822) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023657331 -0.27165237 0.54730822) triclinic box = (-7.7545639 -8.9640037 -30.115253) to (7.7545639 8.9640037 30.115253) with tilt (0.023657331 -0.27165237 0.54431301) # 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) = 0.28989507 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031732464 estimated relative force accuracy = 9.5561373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14766 0 -7.1094578 -533.58489 -696.52851 3301.7897 324.41882 -345.6582 103.38765 -163.94799 -526.60734 -687.42019 3258.6131 320.17648 -341.13812 102.03567 14776 0 -7.1094669 -66.279448 -28.642005 -21.380424 -72.463144 -171.88464 19.948538 -163.9482 -65.412729 -28.267461 -21.100838 -71.515563 -169.63695 19.687676 Loop time of 0.913349 on 1 procs for 10 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.947992389308 -163.948201831983 -163.948201831983 Force two-norm initial, final = 826.57267 25.992048 Force max component initial, final = 795.85512 16.017417 Final line search alpha, max atom move = 1.44965e-08 2.3219648e-07 Iterations, force evaluations = 10 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43618 | 0.43618 | 0.43618 | 0.0 | 47.76 Bond | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.48 Kspace | 0.16799 | 0.16799 | 0.16799 | 0.0 | 18.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013233 | 0.0013233 | 0.0013233 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.02 Other | | 0.2759 | | | 30.21 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735192 ave 735192 max 735192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735192 Ave neighs/atom = 510.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988395 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031755984 estimated relative force accuracy = 9.5632202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14776 0.02628029 -7.1094669 -66.416074 -28.717792 -21.460299 -72.458388 -171.87222 19.978712 -163.9482 -65.547568 -28.342257 -21.179669 -71.510869 -169.62469 19.717455 14830 0.00043129388 -7.1094728 -1163.1492 -1321.7977 -18.407126 156.66078 -292.54269 -6.5003208 -163.94834 -1147.939 -1304.5129 -18.166421 154.61217 -288.71718 -6.4153178 Loop time of 1.22487 on 1 procs for 54 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.948201818166 -163.948339126833 -163.9483393839 Force two-norm initial, final = 18.040346 0.22406966 Force max component initial, final = 0.6060379 0.0099458733 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84893 | 0.84893 | 0.84893 | 0.0 | 69.31 Bond | 0.055523 | 0.055523 | 0.055523 | 0.0 | 4.53 Kspace | 0.31615 | 0.31615 | 0.31615 | 0.0 | 25.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025338 | 0.0025338 | 0.0025338 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00173 | | | 0.14 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734904 ave 734904 max 734904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734904 Ave neighs/atom = 510.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.7535007930297101808 variable xhi_orig string $(xhi) variable xhi_orig string 7.7535007930297101808 variable ylo_orig string $(ylo) variable ylo_orig string -8.9625362289722705356 variable yhi_orig string $(yhi) variable yhi_orig string 8.9625362289722705356 variable zlo_orig string $(zlo) variable zlo_orig string -30.135232084677479492 variable zhi_orig string $(zhi) variable zhi_orig string 30.135232084677479492 variable xy_orig string $(xy) variable xy_orig string 0.026142909624009585956 variable xz_orig string $(xz) variable xz_orig string -0.27539598935752329645 variable yz_orig string $(yz) variable yz_orig string 0.54557908646380082196 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 -7.7147332890645614611 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 8.9177235478274088365 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 8.9177235478274088365 z final -29.984555924254092218 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 8.9177235478274088365 z final -29.984555924254092218 29.984555924254092218 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 8.9177235478274088365 z final -29.984555924254092218 29.984555924254092218 xy final 0.026012195075889539553 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 8.9177235478274088365 z final -29.984555924254092218 29.984555924254092218 xy final 0.026012195075889539553 xz final -0.27401900941073570328 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7147332890645614611 7.7147332890645614611 y final -8.9177235478274088365 8.9177235478274088365 z final -29.984555924254092218 29.984555924254092218 xy final 0.026012195075889539553 xz final -0.27401900941073570328 yz final 0.54285119103148182784 remap Changing box ... triclinic box = (-7.7147333 -8.9625362 -30.135232) to (7.7147333 8.9625362 30.135232) with tilt (0.02614291 -0.27539599 0.54557909) triclinic box = (-7.7147333 -8.9177235 -30.135232) to (7.7147333 8.9177235 30.135232) with tilt (0.02614291 -0.27539599 0.54557909) triclinic box = (-7.7147333 -8.9177235 -29.984556) to (7.7147333 8.9177235 29.984556) with tilt (0.02614291 -0.27539599 0.54557909) triclinic box = (-7.7147333 -8.9177235 -29.984556) to (7.7147333 8.9177235 29.984556) with tilt (0.026012195 -0.27539599 0.54557909) triclinic box = (-7.7147333 -8.9177235 -29.984556) to (7.7147333 8.9177235 29.984556) with tilt (0.026012195 -0.27401901 0.54557909) triclinic box = (-7.7147333 -8.9177235 -29.984556) to (7.7147333 8.9177235 29.984556) with tilt (0.026012195 -0.27401901 0.54285119) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014791 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031303375 estimated relative force accuracy = 9.4269183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.28536212 -7.1076157 35961.762 36710.981 33750.816 -539.53713 -1022.7883 1325.1242 -163.90551 35491.5 36230.922 33309.466 -532.48175 -1009.4135 1307.7959 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13204 ave 13204 max 13204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746544 ave 746544 max 746544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746544 Ave neighs/atom = 518.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35010.628961591799452 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 -7.7166716642628188083 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 8.9199641818846515662 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 8.9199641818846515662 z final -29.992089732275260872 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 8.9199641818846515662 z final -29.992089732275260872 29.992089732275260872 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 8.9199641818846515662 z final -29.992089732275260872 29.992089732275260872 xy final 0.026018730803295538057 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 8.9199641818846515662 z final -29.992089732275260872 29.992089732275260872 xy final 0.026018730803295538057 xz final -0.27408785840807503575 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7166716642628188083 7.7166716642628188083 y final -8.9199641818846515662 8.9199641818846515662 z final -29.992089732275260872 29.992089732275260872 xy final 0.026018730803295538057 xz final -0.27408785840807503575 yz final 0.5429875858030978053 remap Changing box ... triclinic box = (-7.7166717 -8.9177235 -29.984556) to (7.7166717 8.9177235 29.984556) with tilt (0.026012195 -0.27401901 0.54285119) triclinic box = (-7.7166717 -8.9199642 -29.984556) to (7.7166717 8.9199642 29.984556) with tilt (0.026012195 -0.27401901 0.54285119) triclinic box = (-7.7166717 -8.9199642 -29.99209) to (7.7166717 8.9199642 29.99209) with tilt (0.026012195 -0.27401901 0.54285119) triclinic box = (-7.7166717 -8.9199642 -29.99209) to (7.7166717 8.9199642 29.99209) with tilt (0.026018731 -0.27401901 0.54285119) triclinic box = (-7.7166717 -8.9199642 -29.99209) to (7.7166717 8.9199642 29.99209) with tilt (0.026018731 -0.27408786 0.54285119) triclinic box = (-7.7166717 -8.9199642 -29.99209) to (7.7166717 8.9199642 29.99209) with tilt (0.026018731 -0.27408786 0.54298759) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013469 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031325887 estimated relative force accuracy = 9.4336977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.27110957 -7.1078015 34088.401 34791.578 32046.283 -504.25189 -986.07322 1257.951 -163.9098 33642.636 34336.618 31627.223 -497.65792 -973.1786 1241.5011 Loop time of 4.6e-07 on 1 procs for 0 steps with 1440 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 745644 ave 745644 max 745644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745644 Ave neighs/atom = 517.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33202.1586890681574 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 -7.7186100394610770437 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 8.9222048159418960722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 8.9222048159418960722 z final -29.999623540296433077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 8.9222048159418960722 z final -29.999623540296433077 29.999623540296433077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 8.9222048159418960722 z final -29.999623540296433077 29.999623540296433077 xy final 0.026025266530701543499 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 8.9222048159418960722 z final -29.999623540296433077 29.999623540296433077 xy final 0.026025266530701543499 xz final -0.27415670740541447925 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7186100394610770437 7.7186100394610770437 y final -8.9222048159418960722 8.9222048159418960722 z final -29.999623540296433077 29.999623540296433077 xy final 0.026025266530701543499 xz final -0.27415670740541447925 yz final 0.54312398057471378277 remap Changing box ... triclinic box = (-7.71861 -8.9199642 -29.99209) to (7.71861 8.9199642 29.99209) with tilt (0.026018731 -0.27408786 0.54298759) triclinic box = (-7.71861 -8.9222048 -29.99209) to (7.71861 8.9222048 29.99209) with tilt (0.026018731 -0.27408786 0.54298759) triclinic box = (-7.71861 -8.9222048 -29.999624) to (7.71861 8.9222048 29.999624) with tilt (0.026018731 -0.27408786 0.54298759) triclinic box = (-7.71861 -8.9222048 -29.999624) to (7.71861 8.9222048 29.999624) with tilt (0.026025267 -0.27408786 0.54298759) triclinic box = (-7.71861 -8.9222048 -29.999624) to (7.71861 8.9222048 29.999624) with tilt (0.026025267 -0.27415671 0.54298759) triclinic box = (-7.71861 -8.9222048 -29.999624) to (7.71861 8.9222048 29.999624) with tilt (0.026025267 -0.27415671 0.54312398) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012148 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031348411 estimated relative force accuracy = 9.4404809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.25685527 -7.1079774 32216.491 32874.066 30343.476 -469.17052 -949.14723 1190.9146 -163.91385 31795.204 32444.18 29946.682 -463.0353 -936.73548 1175.3413 Loop time of 4.8e-07 on 1 procs for 0 steps with 1440 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 744900 ave 744900 max 744900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744900 Ave neighs/atom = 517.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31395.355566766276752 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 -7.7205484146593343908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 8.9244454499991388019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 8.9244454499991388019 z final -30.007157348317601731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 8.9244454499991388019 z final -30.007157348317601731 30.007157348317601731 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 8.9244454499991388019 z final -30.007157348317601731 30.007157348317601731 xy final 0.026031802258107545472 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 8.9244454499991388019 z final -30.007157348317601731 30.007157348317601731 xy final 0.026031802258107545472 xz final -0.27422555640275381172 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7205484146593343908 7.7205484146593343908 y final -8.9244454499991388019 8.9244454499991388019 z final -30.007157348317601731 30.007157348317601731 xy final 0.026031802258107545472 xz final -0.27422555640275381172 yz final 0.5432603753463296492 remap Changing box ... triclinic box = (-7.7205484 -8.9222048 -29.999624) to (7.7205484 8.9222048 29.999624) with tilt (0.026025267 -0.27415671 0.54312398) triclinic box = (-7.7205484 -8.9244454 -29.999624) to (7.7205484 8.9244454 29.999624) with tilt (0.026025267 -0.27415671 0.54312398) triclinic box = (-7.7205484 -8.9244454 -30.007157) to (7.7205484 8.9244454 30.007157) with tilt (0.026025267 -0.27415671 0.54312398) triclinic box = (-7.7205484 -8.9244454 -30.007157) to (7.7205484 8.9244454 30.007157) with tilt (0.026031802 -0.27415671 0.54312398) triclinic box = (-7.7205484 -8.9244454 -30.007157) to (7.7205484 8.9244454 30.007157) with tilt (0.026031802 -0.27422556 0.54312398) triclinic box = (-7.7205484 -8.9244454 -30.007157) to (7.7205484 8.9244454 30.007157) with tilt (0.026031802 -0.27422556 0.54326038) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010826 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031370948 estimated relative force accuracy = 9.4472679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.24259865 -7.1081444 30346.452 30958.223 28642.189 -434.13721 -912.35786 1123.8328 -163.9177 29949.619 30553.391 28267.643 -428.46011 -900.4272 1109.1368 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 744540 ave 744540 max 744540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744540 Ave neighs/atom = 517.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29590.2176518209817 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 -7.722486789857591738 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 8.9266860840563815316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 8.9266860840563815316 z final -30.014691156338770384 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 8.9266860840563815316 z final -30.014691156338770384 30.014691156338770384 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 8.9266860840563815316 z final -30.014691156338770384 30.014691156338770384 xy final 0.026038337985513547446 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 8.9266860840563815316 z final -30.014691156338770384 30.014691156338770384 xy final 0.026038337985513547446 xz final -0.27429440540009319971 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.722486789857591738 7.722486789857591738 y final -8.9266860840563815316 8.9266860840563815316 z final -30.014691156338770384 30.014691156338770384 xy final 0.026038337985513547446 xz final -0.27429440540009319971 yz final 0.54339677011794562667 remap Changing box ... triclinic box = (-7.7224868 -8.9244454 -30.007157) to (7.7224868 8.9244454 30.007157) with tilt (0.026031802 -0.27422556 0.54326038) triclinic box = (-7.7224868 -8.9266861 -30.007157) to (7.7224868 8.9266861 30.007157) with tilt (0.026031802 -0.27422556 0.54326038) triclinic box = (-7.7224868 -8.9266861 -30.014691) to (7.7224868 8.9266861 30.014691) with tilt (0.026031802 -0.27422556 0.54326038) triclinic box = (-7.7224868 -8.9266861 -30.014691) to (7.7224868 8.9266861 30.014691) with tilt (0.026038338 -0.27422556 0.54326038) triclinic box = (-7.7224868 -8.9266861 -30.014691) to (7.7224868 8.9266861 30.014691) with tilt (0.026038338 -0.27429441 0.54326038) triclinic box = (-7.7224868 -8.9266861 -30.014691) to (7.7224868 8.9266861 30.014691) with tilt (0.026038338 -0.27429441 0.54339677) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009505 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031393498 estimated relative force accuracy = 9.4540586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.22834066 -7.1083009 28478.392 29044.607 26942.663 -399.03217 -875.53752 1056.9763 -163.92131 28105.988 28664.798 26590.34 -393.81413 -864.08835 1043.1545 Loop time of 4.8e-07 on 1 procs for 0 steps with 1440 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 744084 ave 744084 max 744084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744084 Ave neighs/atom = 516.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27787.042155975679634 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 -7.724425165055848197 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 8.9289267181136242613 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 8.9289267181136242613 z final -30.022224964359939037 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 8.9289267181136242613 z final -30.022224964359939037 30.022224964359939037 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 8.9289267181136242613 z final -30.022224964359939037 30.022224964359939037 xy final 0.026044873712919549419 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 8.9289267181136242613 z final -30.022224964359939037 30.022224964359939037 xy final 0.026044873712919549419 xz final -0.27436325439743258769 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.724425165055848197 7.724425165055848197 y final -8.9289267181136242613 8.9289267181136242613 z final -30.022224964359939037 30.022224964359939037 xy final 0.026044873712919549419 xz final -0.27436325439743258769 yz final 0.54353316488956160413 remap Changing box ... triclinic box = (-7.7244252 -8.9266861 -30.014691) to (7.7244252 8.9266861 30.014691) with tilt (0.026038338 -0.27429441 0.54339677) triclinic box = (-7.7244252 -8.9289267 -30.014691) to (7.7244252 8.9289267 30.014691) with tilt (0.026038338 -0.27429441 0.54339677) triclinic box = (-7.7244252 -8.9289267 -30.022225) to (7.7244252 8.9289267 30.022225) with tilt (0.026038338 -0.27429441 0.54339677) triclinic box = (-7.7244252 -8.9289267 -30.022225) to (7.7244252 8.9289267 30.022225) with tilt (0.026044874 -0.27429441 0.54339677) triclinic box = (-7.7244252 -8.9289267 -30.022225) to (7.7244252 8.9289267 30.022225) with tilt (0.026044874 -0.27436325 0.54339677) triclinic box = (-7.7244252 -8.9289267 -30.022225) to (7.7244252 8.9289267 30.022225) with tilt (0.026044874 -0.27436325 0.54353316) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008184 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003141606 estimated relative force accuracy = 9.4608531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.21408059 -7.108448 26612.016 27132.612 25244.891 -364.12746 -838.82303 990.10985 -163.92471 26264.018 26777.806 24914.771 -359.36586 -827.85397 977.16245 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743592 ave 743592 max 743592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743592 Ave neighs/atom = 516.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25985.531556492172967 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 -7.7263635402541064323 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 8.9311673521708687673 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 8.9311673521708687673 z final -30.029758772381111243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 8.9311673521708687673 z final -30.029758772381111243 30.029758772381111243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 8.9311673521708687673 z final -30.029758772381111243 30.029758772381111243 xy final 0.026051409440325554862 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 8.9311673521708687673 z final -30.029758772381111243 30.029758772381111243 xy final 0.026051409440325554862 xz final -0.27443210339477197568 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7263635402541064323 7.7263635402541064323 y final -8.9311673521708687673 8.9311673521708687673 z final -30.029758772381111243 30.029758772381111243 xy final 0.026051409440325554862 xz final -0.27443210339477197568 yz final 0.54366955966117758159 remap Changing box ... triclinic box = (-7.7263635 -8.9289267 -30.022225) to (7.7263635 8.9289267 30.022225) with tilt (0.026044874 -0.27436325 0.54353316) triclinic box = (-7.7263635 -8.9311674 -30.022225) to (7.7263635 8.9311674 30.022225) with tilt (0.026044874 -0.27436325 0.54353316) triclinic box = (-7.7263635 -8.9311674 -30.029759) to (7.7263635 8.9311674 30.029759) with tilt (0.026044874 -0.27436325 0.54353316) triclinic box = (-7.7263635 -8.9311674 -30.029759) to (7.7263635 8.9311674 30.029759) with tilt (0.026051409 -0.27436325 0.54353316) triclinic box = (-7.7263635 -8.9311674 -30.029759) to (7.7263635 8.9311674 30.029759) with tilt (0.026051409 -0.2744321 0.54353316) triclinic box = (-7.7263635 -8.9311674 -30.029759) to (7.7263635 8.9311674 30.029759) with tilt (0.026051409 -0.2744321 0.54366956) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006864 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031438634 estimated relative force accuracy = 9.4676513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.19981942 -7.108585 24747.595 25222.577 23549.078 -329.18725 -802.11538 923.18801 -163.92787 24423.978 24892.749 23241.133 -324.88255 -791.62633 911.11573 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743040 ave 743040 max 743040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743040 Ave neighs/atom = 516 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24185.95306885953687 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 -7.7283019154523637795 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 8.933407986228111497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 8.933407986228111497 z final -30.037292580402279896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 8.933407986228111497 z final -30.037292580402279896 30.037292580402279896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 8.933407986228111497 z final -30.037292580402279896 30.037292580402279896 xy final 0.026057945167731556835 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 8.933407986228111497 z final -30.037292580402279896 30.037292580402279896 xy final 0.026057945167731556835 xz final -0.27450095239211136366 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7283019154523637795 7.7283019154523637795 y final -8.933407986228111497 8.933407986228111497 z final -30.037292580402279896 30.037292580402279896 xy final 0.026057945167731556835 xz final -0.27450095239211136366 yz final 0.54380595443279344803 remap Changing box ... triclinic box = (-7.7283019 -8.9311674 -30.029759) to (7.7283019 8.9311674 30.029759) with tilt (0.026051409 -0.2744321 0.54366956) triclinic box = (-7.7283019 -8.933408 -30.029759) to (7.7283019 8.933408 30.029759) with tilt (0.026051409 -0.2744321 0.54366956) triclinic box = (-7.7283019 -8.933408 -30.037293) to (7.7283019 8.933408 30.037293) with tilt (0.026051409 -0.2744321 0.54366956) triclinic box = (-7.7283019 -8.933408 -30.037293) to (7.7283019 8.933408 30.037293) with tilt (0.026057945 -0.2744321 0.54366956) triclinic box = (-7.7283019 -8.933408 -30.037293) to (7.7283019 8.933408 30.037293) with tilt (0.026057945 -0.27450095 0.54366956) triclinic box = (-7.7283019 -8.933408 -30.037293) to (7.7283019 8.933408 30.037293) with tilt (0.026057945 -0.27450095 0.54380595) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005543 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031461221 estimated relative force accuracy = 9.4744533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.18555581 -7.1087121 22884.957 23314.362 21854.802 -294.38288 -765.47211 856.36755 -163.9308 22585.697 23009.486 21569.012 -290.53332 -755.46224 845.16906 Loop time of 4.9e-07 on 1 procs for 0 steps with 1440 atoms 408.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742308 ave 742308 max 742308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742308 Ave neighs/atom = 515.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22388.065111462437926 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 -7.7302402906506211266 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 8.9356486202853542267 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 8.9356486202853542267 z final -30.044826388423448549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 8.9356486202853542267 z final -30.044826388423448549 30.044826388423448549 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 8.9356486202853542267 z final -30.044826388423448549 30.044826388423448549 xy final 0.026064480895137558808 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 8.9356486202853542267 z final -30.044826388423448549 30.044826388423448549 xy final 0.026064480895137558808 xz final -0.27456980138945075165 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7302402906506211266 7.7302402906506211266 y final -8.9356486202853542267 8.9356486202853542267 z final -30.044826388423448549 30.044826388423448549 xy final 0.026064480895137558808 xz final -0.27456980138945075165 yz final 0.54394234920440942549 remap Changing box ... triclinic box = (-7.7302403 -8.933408 -30.037293) to (7.7302403 8.933408 30.037293) with tilt (0.026057945 -0.27450095 0.54380595) triclinic box = (-7.7302403 -8.9356486 -30.037293) to (7.7302403 8.9356486 30.037293) with tilt (0.026057945 -0.27450095 0.54380595) triclinic box = (-7.7302403 -8.9356486 -30.044826) to (7.7302403 8.9356486 30.044826) with tilt (0.026057945 -0.27450095 0.54380595) triclinic box = (-7.7302403 -8.9356486 -30.044826) to (7.7302403 8.9356486 30.044826) with tilt (0.026064481 -0.27450095 0.54380595) triclinic box = (-7.7302403 -8.9356486 -30.044826) to (7.7302403 8.9356486 30.044826) with tilt (0.026064481 -0.2745698 0.54380595) triclinic box = (-7.7302403 -8.9356486 -30.044826) to (7.7302403 8.9356486 30.044826) with tilt (0.026064481 -0.2745698 0.54394235) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004223 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003148382 estimated relative force accuracy = 9.481259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.17129013 -7.1088298 21024.086 21408.1 20162.416 -259.54804 -728.89425 789.67684 -163.93351 20749.16 21128.152 19898.758 -256.154 -719.36269 779.35044 Loop time of 4.7e-07 on 1 procs for 0 steps with 1440 atoms 425.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741408 ave 741408 max 741408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741408 Ave neighs/atom = 514.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20592.023328974937613 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 -7.7321786658488784738 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 8.9378892543425969563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 8.9378892543425969563 z final -30.052360196444617202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 8.9378892543425969563 z final -30.052360196444617202 30.052360196444617202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 8.9378892543425969563 z final -30.052360196444617202 30.052360196444617202 xy final 0.026071016622543557312 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 8.9378892543425969563 z final -30.052360196444617202 30.052360196444617202 xy final 0.026071016622543557312 xz final -0.27463865038679008412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7321786658488784738 7.7321786658488784738 y final -8.9378892543425969563 8.9378892543425969563 z final -30.052360196444617202 30.052360196444617202 xy final 0.026071016622543557312 xz final -0.27463865038679008412 yz final 0.54407874397602540295 remap Changing box ... triclinic box = (-7.7321787 -8.9356486 -30.044826) to (7.7321787 8.9356486 30.044826) with tilt (0.026064481 -0.2745698 0.54394235) triclinic box = (-7.7321787 -8.9378893 -30.044826) to (7.7321787 8.9378893 30.044826) with tilt (0.026064481 -0.2745698 0.54394235) triclinic box = (-7.7321787 -8.9378893 -30.05236) to (7.7321787 8.9378893 30.05236) with tilt (0.026064481 -0.2745698 0.54394235) triclinic box = (-7.7321787 -8.9378893 -30.05236) to (7.7321787 8.9378893 30.05236) with tilt (0.026071017 -0.2745698 0.54394235) triclinic box = (-7.7321787 -8.9378893 -30.05236) to (7.7321787 8.9378893 30.05236) with tilt (0.026071017 -0.27463865 0.54394235) triclinic box = (-7.7321787 -8.9378893 -30.05236) to (7.7321787 8.9378893 30.05236) with tilt (0.026071017 -0.27463865 0.54407874) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002903 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031506432 estimated relative force accuracy = 9.4880684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.15702329 -7.1089372 19165.118 19503.52 18471.515 -224.75098 -692.3121 723.02068 -163.93599 18914.501 19248.477 18229.968 -221.81197 -683.25892 713.56593 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 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: 740832 ave 740832 max 740832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740832 Ave neighs/atom = 514.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18797.648877290794189 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 -7.7341170410471367092 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 8.940129888399839686 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 8.940129888399839686 z final -30.059894004465785855 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 8.940129888399839686 z final -30.059894004465785855 30.059894004465785855 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 8.940129888399839686 z final -30.059894004465785855 30.059894004465785855 xy final 0.026077552349949562754 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 8.940129888399839686 z final -30.059894004465785855 30.059894004465785855 xy final 0.026077552349949562754 xz final -0.27470749938412952762 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7341170410471367092 7.7341170410471367092 y final -8.940129888399839686 8.940129888399839686 z final -30.059894004465785855 30.059894004465785855 xy final 0.026077552349949562754 xz final -0.27470749938412952762 yz final 0.54421513874764138041 remap Changing box ... triclinic box = (-7.734117 -8.9378893 -30.05236) to (7.734117 8.9378893 30.05236) with tilt (0.026071017 -0.27463865 0.54407874) triclinic box = (-7.734117 -8.9401299 -30.05236) to (7.734117 8.9401299 30.05236) with tilt (0.026071017 -0.27463865 0.54407874) triclinic box = (-7.734117 -8.9401299 -30.059894) to (7.734117 8.9401299 30.059894) with tilt (0.026071017 -0.27463865 0.54407874) triclinic box = (-7.734117 -8.9401299 -30.059894) to (7.734117 8.9401299 30.059894) with tilt (0.026077552 -0.27463865 0.54407874) triclinic box = (-7.734117 -8.9401299 -30.059894) to (7.734117 8.9401299 30.059894) with tilt (0.026077552 -0.2747075 0.54407874) triclinic box = (-7.734117 -8.9401299 -30.059894) to (7.734117 8.9401299 30.059894) with tilt (0.026077552 -0.2747075 0.54421514) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001583 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031529056 estimated relative force accuracy = 9.4948817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.1427546 -7.109035 17307.934 17600.915 16782.423 -189.89359 -655.78311 656.52755 -163.93824 17081.603 17370.753 16562.964 -187.4104 -647.20761 647.94231 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740376 ave 740376 max 740376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740376 Ave neighs/atom = 514.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17005.106368017997738 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 -7.7360554162453931681 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 8.9423705224570824157 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 8.9423705224570824157 z final -30.067427812486954508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 8.9423705224570824157 z final -30.067427812486954508 30.067427812486954508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 8.9423705224570824157 z final -30.067427812486954508 30.067427812486954508 xy final 0.026084088077355564728 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 8.9423705224570824157 z final -30.067427812486954508 30.067427812486954508 xy final 0.026084088077355564728 xz final -0.27477634838146886009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7360554162453931681 7.7360554162453931681 y final -8.9423705224570824157 8.9423705224570824157 z final -30.067427812486954508 30.067427812486954508 xy final 0.026084088077355564728 xz final -0.27477634838146886009 yz final 0.54435153351925724685 remap Changing box ... triclinic box = (-7.7360554 -8.9401299 -30.059894) to (7.7360554 8.9401299 30.059894) with tilt (0.026077552 -0.2747075 0.54421514) triclinic box = (-7.7360554 -8.9423705 -30.059894) to (7.7360554 8.9423705 30.059894) with tilt (0.026077552 -0.2747075 0.54421514) triclinic box = (-7.7360554 -8.9423705 -30.067428) to (7.7360554 8.9423705 30.067428) with tilt (0.026077552 -0.2747075 0.54421514) triclinic box = (-7.7360554 -8.9423705 -30.067428) to (7.7360554 8.9423705 30.067428) with tilt (0.026084088 -0.2747075 0.54421514) triclinic box = (-7.7360554 -8.9423705 -30.067428) to (7.7360554 8.9423705 30.067428) with tilt (0.026084088 -0.27477635 0.54421514) triclinic box = (-7.7360554 -8.9423705 -30.067428) to (7.7360554 8.9423705 30.067428) with tilt (0.026084088 -0.27477635 0.54435153) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000263 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031551693 estimated relative force accuracy = 9.5016986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.12848323 -7.1091234 15452.381 15700.189 15094.682 -155.18516 -619.27947 589.95086 -163.94028 15250.314 15494.881 14897.293 -153.15584 -611.18131 582.23623 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739872 ave 739872 max 739872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739872 Ave neighs/atom = 513.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15214.16281465047723 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 -7.7379937914436505153 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 8.9446111565143251454 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 8.9446111565143251454 z final -30.074961620508123161 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 8.9446111565143251454 z final -30.074961620508123161 30.074961620508123161 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 8.9446111565143251454 z final -30.074961620508123161 30.074961620508123161 xy final 0.026090623804761566701 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 8.9446111565143251454 z final -30.074961620508123161 30.074961620508123161 xy final 0.026090623804761566701 xz final -0.27484519737880824808 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7379937914436505153 7.7379937914436505153 y final -8.9446111565143251454 8.9446111565143251454 z final -30.074961620508123161 30.074961620508123161 xy final 0.026090623804761566701 xz final -0.27484519737880824808 yz final 0.54448792829087322431 remap Changing box ... triclinic box = (-7.7379938 -8.9423705 -30.067428) to (7.7379938 8.9423705 30.067428) with tilt (0.026084088 -0.27477635 0.54435153) triclinic box = (-7.7379938 -8.9446112 -30.067428) to (7.7379938 8.9446112 30.067428) with tilt (0.026084088 -0.27477635 0.54435153) triclinic box = (-7.7379938 -8.9446112 -30.074962) to (7.7379938 8.9446112 30.074962) with tilt (0.026084088 -0.27477635 0.54435153) triclinic box = (-7.7379938 -8.9446112 -30.074962) to (7.7379938 8.9446112 30.074962) with tilt (0.026090624 -0.27477635 0.54435153) triclinic box = (-7.7379938 -8.9446112 -30.074962) to (7.7379938 8.9446112 30.074962) with tilt (0.026090624 -0.2748452 0.54435153) triclinic box = (-7.7379938 -8.9446112 -30.074962) to (7.7379938 8.9446112 30.074962) with tilt (0.026090624 -0.2748452 0.54448793) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998944 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031574342 estimated relative force accuracy = 9.5085193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.11421008 -7.1092015 13598.877 13801.697 13408.63 -120.16358 -582.86826 523.48139 -163.94208 13421.048 13621.216 13233.288 -118.59223 -575.24625 516.63596 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739416 ave 739416 max 739416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739416 Ave neighs/atom = 513.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13425.184151877074328 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 -7.7399321666419078625 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 8.9468517905715696514 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 8.9468517905715696514 z final -30.082495428529291814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 8.9468517905715696514 z final -30.082495428529291814 30.082495428529291814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 8.9468517905715696514 z final -30.082495428529291814 30.082495428529291814 xy final 0.026097159532167568674 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 8.9468517905715696514 z final -30.082495428529291814 30.082495428529291814 xy final 0.026097159532167568674 xz final -0.27491404637614763606 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7399321666419078625 7.7399321666419078625 y final -8.9468517905715696514 8.9468517905715696514 z final -30.082495428529291814 30.082495428529291814 xy final 0.026097159532167568674 xz final -0.27491404637614763606 yz final 0.54462432306248920177 remap Changing box ... triclinic box = (-7.7399322 -8.9446112 -30.074962) to (7.7399322 8.9446112 30.074962) with tilt (0.026090624 -0.2748452 0.54448793) triclinic box = (-7.7399322 -8.9468518 -30.074962) to (7.7399322 8.9468518 30.074962) with tilt (0.026090624 -0.2748452 0.54448793) triclinic box = (-7.7399322 -8.9468518 -30.082495) to (7.7399322 8.9468518 30.082495) with tilt (0.026090624 -0.2748452 0.54448793) triclinic box = (-7.7399322 -8.9468518 -30.082495) to (7.7399322 8.9468518 30.082495) with tilt (0.02609716 -0.2748452 0.54448793) triclinic box = (-7.7399322 -8.9468518 -30.082495) to (7.7399322 8.9468518 30.082495) with tilt (0.02609716 -0.27491405 0.54448793) triclinic box = (-7.7399322 -8.9468518 -30.082495) to (7.7399322 8.9468518 30.082495) with tilt (0.02609716 -0.27491405 0.54462432) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997625 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031597004 estimated relative force accuracy = 9.5153438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.099936427 -7.1092693 11747.403 11904.788 11724.535 -85.238509 -546.69021 456.96267 -163.94365 11593.785 11749.113 11571.217 -84.123867 -539.54129 450.98709 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738600 ave 738600 max 738600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738600 Ave neighs/atom = 512.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11638.038046522242439 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 -7.7418705418401660978 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 8.9490924246288123811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 8.9490924246288123811 z final -30.09002923655046402 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 8.9490924246288123811 z final -30.09002923655046402 30.09002923655046402 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 8.9490924246288123811 z final -30.09002923655046402 30.09002923655046402 xy final 0.026103695259573574117 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 8.9490924246288123811 z final -30.09002923655046402 30.09002923655046402 xy final 0.026103695259573574117 xz final -0.27498289537348702405 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7418705418401660978 7.7418705418401660978 y final -8.9490924246288123811 8.9490924246288123811 z final -30.09002923655046402 30.09002923655046402 xy final 0.026103695259573574117 xz final -0.27498289537348702405 yz final 0.54476071783410517924 remap Changing box ... triclinic box = (-7.7418705 -8.9468518 -30.082495) to (7.7418705 8.9468518 30.082495) with tilt (0.02609716 -0.27491405 0.54462432) triclinic box = (-7.7418705 -8.9490924 -30.082495) to (7.7418705 8.9490924 30.082495) with tilt (0.02609716 -0.27491405 0.54462432) triclinic box = (-7.7418705 -8.9490924 -30.090029) to (7.7418705 8.9490924 30.090029) with tilt (0.02609716 -0.27491405 0.54462432) triclinic box = (-7.7418705 -8.9490924 -30.090029) to (7.7418705 8.9490924 30.090029) with tilt (0.026103695 -0.27491405 0.54462432) triclinic box = (-7.7418705 -8.9490924 -30.090029) to (7.7418705 8.9490924 30.090029) with tilt (0.026103695 -0.2749829 0.54462432) triclinic box = (-7.7418705 -8.9490924 -30.090029) to (7.7418705 8.9490924 30.090029) with tilt (0.026103695 -0.2749829 0.54476072) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996306 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031619678 estimated relative force accuracy = 9.522172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.085659606 -7.1093272 9898.0223 10010.223 10042.017 -50.023103 -510.17124 390.71528 -163.94498 9768.5885 9879.3215 9910.7004 -49.368964 -503.49987 385.606 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 738096 ave 738096 max 738096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738096 Ave neighs/atom = 512.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9852.8701261240785243 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 -7.743808917038423445 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 8.9513330586860551108 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 8.9513330586860551108 z final -30.097563044571632673 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 8.9513330586860551108 z final -30.097563044571632673 30.097563044571632673 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 8.9513330586860551108 z final -30.097563044571632673 30.097563044571632673 xy final 0.02611023098697957609 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 8.9513330586860551108 z final -30.097563044571632673 30.097563044571632673 xy final 0.02611023098697957609 xz final -0.27505174437082641203 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.743808917038423445 7.743808917038423445 y final -8.9513330586860551108 8.9513330586860551108 z final -30.097563044571632673 30.097563044571632673 xy final 0.02611023098697957609 xz final -0.27505174437082641203 yz final 0.54489711260572104568 remap Changing box ... triclinic box = (-7.7438089 -8.9490924 -30.090029) to (7.7438089 8.9490924 30.090029) with tilt (0.026103695 -0.2749829 0.54476072) triclinic box = (-7.7438089 -8.9513331 -30.090029) to (7.7438089 8.9513331 30.090029) with tilt (0.026103695 -0.2749829 0.54476072) triclinic box = (-7.7438089 -8.9513331 -30.097563) to (7.7438089 8.9513331 30.097563) with tilt (0.026103695 -0.2749829 0.54476072) triclinic box = (-7.7438089 -8.9513331 -30.097563) to (7.7438089 8.9513331 30.097563) with tilt (0.026110231 -0.2749829 0.54476072) triclinic box = (-7.7438089 -8.9513331 -30.097563) to (7.7438089 8.9513331 30.097563) with tilt (0.026110231 -0.27505174 0.54476072) triclinic box = (-7.7438089 -8.9513331 -30.097563) to (7.7438089 8.9513331 30.097563) with tilt (0.026110231 -0.27505174 0.54489711) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994987 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031642364 estimated relative force accuracy = 9.529004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.071381502 -7.1093763 8049.7678 8116.8129 8361.2914 -15.403709 -473.96303 324.42322 -163.94611 7944.5031 8010.6715 8251.953 -15.202278 -467.76514 320.18082 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13018 ave 13018 max 13018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737340 ave 737340 max 737340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737340 Ave neighs/atom = 512.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8069.0425383726606015 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 -7.7457472922366807921 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 8.9535736927432978405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 8.9535736927432978405 z final -30.105096852592801326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 8.9535736927432978405 z final -30.105096852592801326 30.105096852592801326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 8.9535736927432978405 z final -30.105096852592801326 30.105096852592801326 xy final 0.026116766714385578063 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 8.9535736927432978405 z final -30.105096852592801326 30.105096852592801326 xy final 0.026116766714385578063 xz final -0.27512059336816580002 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7457472922366807921 7.7457472922366807921 y final -8.9535736927432978405 8.9535736927432978405 z final -30.105096852592801326 30.105096852592801326 xy final 0.026116766714385578063 xz final -0.27512059336816580002 yz final 0.54503350737733702314 remap Changing box ... triclinic box = (-7.7457473 -8.9513331 -30.097563) to (7.7457473 8.9513331 30.097563) with tilt (0.026110231 -0.27505174 0.54489711) triclinic box = (-7.7457473 -8.9535737 -30.097563) to (7.7457473 8.9535737 30.097563) with tilt (0.026110231 -0.27505174 0.54489711) triclinic box = (-7.7457473 -8.9535737 -30.105097) to (7.7457473 8.9535737 30.105097) with tilt (0.026110231 -0.27505174 0.54489711) triclinic box = (-7.7457473 -8.9535737 -30.105097) to (7.7457473 8.9535737 30.105097) with tilt (0.026116767 -0.27505174 0.54489711) triclinic box = (-7.7457473 -8.9535737 -30.105097) to (7.7457473 8.9535737 30.105097) with tilt (0.026116767 -0.27512059 0.54489711) triclinic box = (-7.7457473 -8.9535737 -30.105097) to (7.7457473 8.9535737 30.105097) with tilt (0.026116767 -0.27512059 0.54503351) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993668 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031665063 estimated relative force accuracy = 9.5358397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.057103142 -7.1094148 6203.3514 6225.8205 6682.1017 18.961101 -437.57529 258.0889 -163.947 6122.2319 6144.4071 6594.7216 18.713152 -431.85324 254.71394 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736860 ave 736860 max 736860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736860 Ave neighs/atom = 511.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6287.1202093877054722 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 -7.7476856674349372511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 8.9558143268005405702 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 8.9558143268005405702 z final -30.11263066061396998 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 8.9558143268005405702 z final -30.11263066061396998 30.11263066061396998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 8.9558143268005405702 z final -30.11263066061396998 30.11263066061396998 xy final 0.026123302441791576567 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 8.9558143268005405702 z final -30.11263066061396998 30.11263066061396998 xy final 0.026123302441791576567 xz final -0.27518944236550513249 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7476856674349372511 7.7476856674349372511 y final -8.9558143268005405702 8.9558143268005405702 z final -30.11263066061396998 30.11263066061396998 xy final 0.026123302441791576567 xz final -0.27518944236550513249 yz final 0.5451699021489530006 remap Changing box ... triclinic box = (-7.7476857 -8.9535737 -30.105097) to (7.7476857 8.9535737 30.105097) with tilt (0.026116767 -0.27512059 0.54503351) triclinic box = (-7.7476857 -8.9558143 -30.105097) to (7.7476857 8.9558143 30.105097) with tilt (0.026116767 -0.27512059 0.54503351) triclinic box = (-7.7476857 -8.9558143 -30.112631) to (7.7476857 8.9558143 30.112631) with tilt (0.026116767 -0.27512059 0.54503351) triclinic box = (-7.7476857 -8.9558143 -30.112631) to (7.7476857 8.9558143 30.112631) with tilt (0.026123302 -0.27512059 0.54503351) triclinic box = (-7.7476857 -8.9558143 -30.112631) to (7.7476857 8.9558143 30.112631) with tilt (0.026123302 -0.27518944 0.54503351) triclinic box = (-7.7476857 -8.9558143 -30.112631) to (7.7476857 8.9558143 30.112631) with tilt (0.026123302 -0.27518944 0.5451699) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992349 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031687775 estimated relative force accuracy = 9.5426792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.042821606 -7.1094446 4358.7304 4335.9724 5004.4153 53.524632 -401.17628 191.8856 -163.94769 4301.7325 4279.2721 4938.9739 52.824705 -395.93021 189.37636 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736380 ave 736380 max 736380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736380 Ave neighs/atom = 511.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4506.6594747177532554 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 -7.7496240426331954865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 8.9580549608577850762 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 8.9580549608577850762 z final -30.120164468635142185 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 8.9580549608577850762 z final -30.120164468635142185 30.120164468635142185 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 8.9580549608577850762 z final -30.120164468635142185 30.120164468635142185 xy final 0.02612983816919758201 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 8.9580549608577850762 z final -30.120164468635142185 30.120164468635142185 xy final 0.02612983816919758201 xz final -0.27525829136284457599 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7496240426331954865 7.7496240426331954865 y final -8.9580549608577850762 8.9580549608577850762 z final -30.120164468635142185 30.120164468635142185 xy final 0.02612983816919758201 xz final -0.27525829136284457599 yz final 0.54530629692056897806 remap Changing box ... triclinic box = (-7.749624 -8.9558143 -30.112631) to (7.749624 8.9558143 30.112631) with tilt (0.026123302 -0.27518944 0.5451699) triclinic box = (-7.749624 -8.958055 -30.112631) to (7.749624 8.958055 30.112631) with tilt (0.026123302 -0.27518944 0.5451699) triclinic box = (-7.749624 -8.958055 -30.120164) to (7.749624 8.958055 30.120164) with tilt (0.026123302 -0.27518944 0.5451699) triclinic box = (-7.749624 -8.958055 -30.120164) to (7.749624 8.958055 30.120164) with tilt (0.026129838 -0.27518944 0.5451699) triclinic box = (-7.749624 -8.958055 -30.120164) to (7.749624 8.958055 30.120164) with tilt (0.026129838 -0.27525829 0.5451699) triclinic box = (-7.749624 -8.958055 -30.120164) to (7.749624 8.958055 30.120164) with tilt (0.026129838 -0.27525829 0.5453063) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991031 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031710499 estimated relative force accuracy = 9.5495224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.028540434 -7.1094637 2516.4109 2448.267 3328.4241 87.991908 -365.02279 125.74794 -163.94813 2483.5045 2416.2516 3284.8992 86.841261 -360.24949 124.10357 Loop time of 4.7e-07 on 1 procs for 0 steps with 1440 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735912 ave 735912 max 735912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735912 Ave neighs/atom = 511.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2728.2184338362558265 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 -7.7515624178314528336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 8.9602955949150278059 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 8.9602955949150278059 z final -30.127698276656310838 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 8.9602955949150278059 z final -30.127698276656310838 30.127698276656310838 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 8.9602955949150278059 z final -30.127698276656310838 30.127698276656310838 xy final 0.026136373896603583983 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 8.9602955949150278059 z final -30.127698276656310838 30.127698276656310838 xy final 0.026136373896603583983 xz final -0.27532714036018390846 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7515624178314528336 7.7515624178314528336 y final -8.9602955949150278059 8.9602955949150278059 z final -30.127698276656310838 30.127698276656310838 xy final 0.026136373896603583983 xz final -0.27532714036018390846 yz final 0.5454426916921848445 remap Changing box ... triclinic box = (-7.7515624 -8.958055 -30.120164) to (7.7515624 8.958055 30.120164) with tilt (0.026129838 -0.27525829 0.5453063) triclinic box = (-7.7515624 -8.9602956 -30.120164) to (7.7515624 8.9602956 30.120164) with tilt (0.026129838 -0.27525829 0.5453063) triclinic box = (-7.7515624 -8.9602956 -30.127698) to (7.7515624 8.9602956 30.127698) with tilt (0.026129838 -0.27525829 0.5453063) triclinic box = (-7.7515624 -8.9602956 -30.127698) to (7.7515624 8.9602956 30.127698) with tilt (0.026136374 -0.27525829 0.5453063) triclinic box = (-7.7515624 -8.9602956 -30.127698) to (7.7515624 8.9602956 30.127698) with tilt (0.026136374 -0.27532714 0.5453063) triclinic box = (-7.7515624 -8.9602956 -30.127698) to (7.7515624 8.9602956 30.127698) with tilt (0.026136374 -0.27532714 0.54544269) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989713 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031733235 estimated relative force accuracy = 9.5563694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.014259316 -7.1094731 675.49885 562.46891 1654.2539 122.16023 -328.77219 59.500293 -163.94834 666.66553 555.11366 1632.6217 120.56277 -324.47292 58.722223 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12982 ave 12982 max 12982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735480 ave 735480 max 735480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735480 Ave neighs/atom = 510.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 951.46695812536995618 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 -7.7535007930297101808 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final 0.026142909624009585956 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final 0.026142909624009585956 xz final -0.27539598935752329645 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final 0.026142909624009585956 xz final -0.27539598935752329645 yz final 0.54557908646380082196 remap Changing box ... triclinic box = (-7.7535008 -8.9602956 -30.127698) to (7.7535008 8.9602956 30.127698) with tilt (0.026136374 -0.27532714 0.54544269) triclinic box = (-7.7535008 -8.9625362 -30.127698) to (7.7535008 8.9625362 30.127698) with tilt (0.026136374 -0.27532714 0.54544269) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.026136374 -0.27532714 0.54544269) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.02614291 -0.27532714 0.54544269) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.02614291 -0.27539599 0.54544269) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.02614291 -0.27539599 0.54557909) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988395 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031755984 estimated relative force accuracy = 9.5632202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.00043129388 -7.1094728 -1163.1492 -1321.7977 -18.407126 156.66078 -292.54269 -6.5003208 -163.94834 -1147.939 -1304.5129 -18.166421 154.61217 -288.71718 -6.4153178 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734856 ave 734856 max 734856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734856 Ave neighs/atom = 510.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 823.53946747234488157 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 -7.7554391682279684161 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 8.9647768630295150416 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 8.9647768630295150416 z final -30.142765892698651697 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 8.9647768630295150416 z final -30.142765892698651697 30.142765892698651697 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 8.9647768630295150416 z final -30.142765892698651697 30.142765892698651697 xy final 0.026149445351415591399 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 8.9647768630295150416 z final -30.142765892698651697 30.142765892698651697 xy final 0.026149445351415591399 xz final -0.27546483835486268443 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7554391682279684161 7.7554391682279684161 y final -8.9647768630295150416 8.9647768630295150416 z final -30.142765892698651697 30.142765892698651697 xy final 0.026149445351415591399 xz final -0.27546483835486268443 yz final 0.54571548123541679942 remap Changing box ... triclinic box = (-7.7554392 -8.9625362 -30.135232) to (7.7554392 8.9625362 30.135232) with tilt (0.02614291 -0.27539599 0.54557909) triclinic box = (-7.7554392 -8.9647769 -30.135232) to (7.7554392 8.9647769 30.135232) with tilt (0.02614291 -0.27539599 0.54557909) triclinic box = (-7.7554392 -8.9647769 -30.142766) to (7.7554392 8.9647769 30.142766) with tilt (0.02614291 -0.27539599 0.54557909) triclinic box = (-7.7554392 -8.9647769 -30.142766) to (7.7554392 8.9647769 30.142766) with tilt (0.026149445 -0.27539599 0.54557909) triclinic box = (-7.7554392 -8.9647769 -30.142766) to (7.7554392 8.9647769 30.142766) with tilt (0.026149445 -0.27546484 0.54557909) triclinic box = (-7.7554392 -8.9647769 -30.142766) to (7.7554392 8.9647769 30.142766) with tilt (0.026149445 -0.27546484 0.54571548) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987078 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031778745 estimated relative force accuracy = 9.5700747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.014520097 -7.1094636 -3000.6884 -3204.2658 -1689.4175 190.99503 -256.39889 -72.430487 -163.94813 -2961.4492 -3162.3645 -1667.3254 188.49744 -253.04603 -71.483333 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734520 ave 734520 max 734520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734520 Ave neighs/atom = 510.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 8.9670174970867559949 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 8.9670174970867559949 z final -30.150299700719816798 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 8.9670174970867559949 z final -30.150299700719816798 30.150299700719816798 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 8.9670174970867559949 z final -30.150299700719816798 30.150299700719816798 xy final 0.026155981078821589902 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 8.9670174970867559949 z final -30.150299700719816798 30.150299700719816798 xy final 0.026155981078821589902 xz final -0.27553368735220201691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7573775434262248751 7.7573775434262248751 y final -8.9670174970867559949 8.9670174970867559949 z final -30.150299700719816798 30.150299700719816798 xy final 0.026155981078821589902 xz final -0.27553368735220201691 yz final 0.54585187600703266586 remap Changing box ... triclinic box = (-7.7573775 -8.9647769 -30.142766) to (7.7573775 8.9647769 30.142766) with tilt (0.026149445 -0.27546484 0.54571548) triclinic box = (-7.7573775 -8.9670175 -30.142766) to (7.7573775 8.9670175 30.142766) with tilt (0.026149445 -0.27546484 0.54571548) triclinic box = (-7.7573775 -8.9670175 -30.1503) to (7.7573775 8.9670175 30.1503) with tilt (0.026149445 -0.27546484 0.54571548) triclinic box = (-7.7573775 -8.9670175 -30.1503) to (7.7573775 8.9670175 30.1503) with tilt (0.026155981 -0.27546484 0.54571548) triclinic box = (-7.7573775 -8.9670175 -30.1503) to (7.7573775 8.9670175 30.1503) with tilt (0.026155981 -0.27553369 0.54571548) triclinic box = (-7.7573775 -8.9670175 -30.1503) to (7.7573775 8.9670175 30.1503) with tilt (0.026155981 -0.27553369 0.54585188) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898576 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031801519 estimated relative force accuracy = 9.5769329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.028807717 -7.1094437 -4836.5277 -5084.8673 -3358.7021 225.34822 -220.29258 -138.39569 -163.94767 -4773.2817 -5018.3738 -3314.7813 222.4014 -217.41188 -136.58593 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733896 ave 733896 max 733896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733896 Ave neighs/atom = 509.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 8.969258131144000501 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 8.969258131144000501 z final -30.157833508740989004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 8.969258131144000501 z final -30.157833508740989004 30.157833508740989004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 8.969258131144000501 z final -30.157833508740989004 30.157833508740989004 xy final 0.026162516806227595345 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 8.969258131144000501 z final -30.157833508740989004 30.157833508740989004 xy final 0.026162516806227595345 xz final -0.2756025363495414604 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7593159186244831105 7.7593159186244831105 y final -8.969258131144000501 8.969258131144000501 z final -30.157833508740989004 30.157833508740989004 xy final 0.026162516806227595345 xz final -0.2756025363495414604 yz final 0.54598827077864864332 remap Changing box ... triclinic box = (-7.7593159 -8.9670175 -30.1503) to (7.7593159 8.9670175 30.1503) with tilt (0.026155981 -0.27553369 0.54585188) triclinic box = (-7.7593159 -8.9692581 -30.1503) to (7.7593159 8.9692581 30.1503) with tilt (0.026155981 -0.27553369 0.54585188) triclinic box = (-7.7593159 -8.9692581 -30.157834) to (7.7593159 8.9692581 30.157834) with tilt (0.026155981 -0.27553369 0.54585188) triclinic box = (-7.7593159 -8.9692581 -30.157834) to (7.7593159 8.9692581 30.157834) with tilt (0.026162517 -0.27553369 0.54585188) triclinic box = (-7.7593159 -8.9692581 -30.157834) to (7.7593159 8.9692581 30.157834) with tilt (0.026162517 -0.27560254 0.54585188) triclinic box = (-7.7593159 -8.9692581 -30.157834) to (7.7593159 8.9692581 30.157834) with tilt (0.026162517 -0.27560254 0.54598827) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984443 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031824305 estimated relative force accuracy = 9.5837949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.043097016 -7.1094132 -6670.1859 -6962.5396 -5026.3447 259.03926 -184.15303 -204.26533 -163.94696 -6582.9617 -6871.4924 -4960.6165 255.65187 -181.74491 -201.5942 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733680 ave 733680 max 733680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733680 Ave neighs/atom = 509.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 8.9714987652012414543 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 8.9714987652012414543 z final -30.165367316762154104 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 8.9714987652012414543 z final -30.165367316762154104 30.165367316762154104 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 8.9714987652012414543 z final -30.165367316762154104 30.165367316762154104 xy final 0.026169052533633593849 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 8.9714987652012414543 z final -30.165367316762154104 30.165367316762154104 xy final 0.026169052533633593849 xz final -0.27567138534688079288 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7612542938227386813 7.7612542938227386813 y final -8.9714987652012414543 8.9714987652012414543 z final -30.165367316762154104 30.165367316762154104 xy final 0.026169052533633593849 xz final -0.27567138534688079288 yz final 0.54612466555026450976 remap Changing box ... triclinic box = (-7.7612543 -8.9692581 -30.157834) to (7.7612543 8.9692581 30.157834) with tilt (0.026162517 -0.27560254 0.54598827) triclinic box = (-7.7612543 -8.9714988 -30.157834) to (7.7612543 8.9714988 30.157834) with tilt (0.026162517 -0.27560254 0.54598827) triclinic box = (-7.7612543 -8.9714988 -30.165367) to (7.7612543 8.9714988 30.165367) with tilt (0.026162517 -0.27560254 0.54598827) triclinic box = (-7.7612543 -8.9714988 -30.165367) to (7.7612543 8.9714988 30.165367) with tilt (0.026169053 -0.27560254 0.54598827) triclinic box = (-7.7612543 -8.9714988 -30.165367) to (7.7612543 8.9714988 30.165367) with tilt (0.026169053 -0.27567139 0.54598827) triclinic box = (-7.7612543 -8.9714988 -30.165367) to (7.7612543 8.9714988 30.165367) with tilt (0.026169053 -0.27567139 0.54612467) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983126 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031847104 estimated relative force accuracy = 9.5906607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.057388363 -7.1093748 -8502.4548 -8839.5662 -6692.3189 293.31711 -148.07826 -270.11331 -163.94608 -8391.2705 -8723.9735 -6604.8052 289.48148 -146.14188 -266.58112 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12932 ave 12932 max 12932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732984 ave 732984 max 732984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732984 Ave neighs/atom = 509.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 8.9737393992584859603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 8.9737393992584859603 z final -30.17290112478332631 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 8.9737393992584859603 z final -30.17290112478332631 30.17290112478332631 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 8.9737393992584859603 z final -30.17290112478332631 30.17290112478332631 xy final 0.026175588261039595822 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 8.9737393992584859603 z final -30.17290112478332631 30.17290112478332631 xy final 0.026175588261039595822 xz final -0.27574023434422018086 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7631926690209969166 7.7631926690209969166 y final -8.9737393992584859603 8.9737393992584859603 z final -30.17290112478332631 30.17290112478332631 xy final 0.026175588261039595822 xz final -0.27574023434422018086 yz final 0.54626106032188059825 remap Changing box ... triclinic box = (-7.7631927 -8.9714988 -30.165367) to (7.7631927 8.9714988 30.165367) with tilt (0.026169053 -0.27567139 0.54612467) triclinic box = (-7.7631927 -8.9737394 -30.165367) to (7.7631927 8.9737394 30.165367) with tilt (0.026169053 -0.27567139 0.54612467) triclinic box = (-7.7631927 -8.9737394 -30.172901) to (7.7631927 8.9737394 30.172901) with tilt (0.026169053 -0.27567139 0.54612467) triclinic box = (-7.7631927 -8.9737394 -30.172901) to (7.7631927 8.9737394 30.172901) with tilt (0.026175588 -0.27567139 0.54612467) triclinic box = (-7.7631927 -8.9737394 -30.172901) to (7.7631927 8.9737394 30.172901) with tilt (0.026175588 -0.27574023 0.54612467) triclinic box = (-7.7631927 -8.9737394 -30.172901) to (7.7631927 8.9737394 30.172901) with tilt (0.026175588 -0.27574023 0.54626106) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981809 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031869915 estimated relative force accuracy = 9.5975302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.071680931 -7.1093256 -10332.879 -10714.497 -8356.5769 327.53234 -112.03495 -335.79163 -163.94494 -10197.759 -10574.386 -8247.3002 323.24929 -110.5699 -331.40057 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12916 ave 12916 max 12916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732696 ave 732696 max 732696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732696 Ave neighs/atom = 508.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 8.97598003331572869 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 8.97598003331572869 z final -30.180434932804498516 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 8.97598003331572869 z final -30.180434932804498516 30.180434932804498516 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 8.97598003331572869 z final -30.180434932804498516 30.180434932804498516 xy final 0.026182123988445601265 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 8.97598003331572869 z final -30.180434932804498516 30.180434932804498516 xy final 0.026182123988445601265 xz final -0.27580908334155962436 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.765131044219255152 7.765131044219255152 y final -8.97598003331572869 8.97598003331572869 z final -30.180434932804498516 30.180434932804498516 xy final 0.026182123988445601265 xz final -0.27580908334155962436 yz final 0.54639745509349657571 remap Changing box ... triclinic box = (-7.765131 -8.9737394 -30.172901) to (7.765131 8.9737394 30.172901) with tilt (0.026175588 -0.27574023 0.54626106) triclinic box = (-7.765131 -8.97598 -30.172901) to (7.765131 8.97598 30.172901) with tilt (0.026175588 -0.27574023 0.54626106) triclinic box = (-7.765131 -8.97598 -30.180435) to (7.765131 8.97598 30.180435) with tilt (0.026175588 -0.27574023 0.54626106) triclinic box = (-7.765131 -8.97598 -30.180435) to (7.765131 8.97598 30.180435) with tilt (0.026182124 -0.27574023 0.54626106) triclinic box = (-7.765131 -8.97598 -30.180435) to (7.765131 8.97598 30.180435) with tilt (0.026182124 -0.27580908 0.54626106) triclinic box = (-7.765131 -8.97598 -30.180435) to (7.765131 8.97598 30.180435) with tilt (0.026182124 -0.27580908 0.54639746) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980492 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031892739 estimated relative force accuracy = 9.6044035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.085975642 -7.109267 -12161.529 -12587.838 -10019.265 361.64992 -76.094304 -401.45486 -163.94359 -12002.496 -12423.231 -9888.2457 356.92072 -75.099239 -396.20514 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732408 ave 732408 max 732408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732408 Ave neighs/atom = 508.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 8.9782206673729714197 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 8.9782206673729714197 z final -30.187968740825663616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 8.9782206673729714197 z final -30.187968740825663616 30.187968740825663616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 8.9782206673729714197 z final -30.187968740825663616 30.187968740825663616 xy final 0.026188659715851599769 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 8.9782206673729714197 z final -30.187968740825663616 30.187968740825663616 xy final 0.026188659715851599769 xz final -0.27587793233889895683 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.767069419417511611 7.767069419417511611 y final -8.9782206673729714197 8.9782206673729714197 z final -30.187968740825663616 30.187968740825663616 xy final 0.026188659715851599769 xz final -0.27587793233889895683 yz final 0.54653384986511244215 remap Changing box ... triclinic box = (-7.7670694 -8.97598 -30.180435) to (7.7670694 8.97598 30.180435) with tilt (0.026182124 -0.27580908 0.54639746) triclinic box = (-7.7670694 -8.9782207 -30.180435) to (7.7670694 8.9782207 30.180435) with tilt (0.026182124 -0.27580908 0.54639746) triclinic box = (-7.7670694 -8.9782207 -30.187969) to (7.7670694 8.9782207 30.187969) with tilt (0.026182124 -0.27580908 0.54639746) triclinic box = (-7.7670694 -8.9782207 -30.187969) to (7.7670694 8.9782207 30.187969) with tilt (0.02618866 -0.27580908 0.54639746) triclinic box = (-7.7670694 -8.9782207 -30.187969) to (7.7670694 8.9782207 30.187969) with tilt (0.02618866 -0.27587793 0.54639746) triclinic box = (-7.7670694 -8.9782207 -30.187969) to (7.7670694 8.9782207 30.187969) with tilt (0.02618866 -0.27587793 0.54653385) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979176 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031915575 estimated relative force accuracy = 9.6112805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.10027172 -7.1091986 -13988.363 -14459.177 -11680.132 395.77167 -40.042198 -467.02712 -163.94201 -13805.441 -14270.098 -11527.394 390.59627 -39.518577 -460.91993 Loop time of 4.5e-07 on 1 procs for 0 steps with 1440 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731772 ave 731772 max 731772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731772 Ave neighs/atom = 508.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 8.9804613014302159257 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 8.9804613014302159257 z final -30.195502548846835822 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 8.9804613014302159257 z final -30.195502548846835822 30.195502548846835822 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 8.9804613014302159257 z final -30.195502548846835822 30.195502548846835822 xy final 0.026195195443257605211 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 8.9804613014302159257 z final -30.195502548846835822 30.195502548846835822 xy final 0.026195195443257605211 xz final -0.27594678133623834482 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7690077946157698463 7.7690077946157698463 y final -8.9804613014302159257 8.9804613014302159257 z final -30.195502548846835822 30.195502548846835822 xy final 0.026195195443257605211 xz final -0.27594678133623834482 yz final 0.54667024463672841961 remap Changing box ... triclinic box = (-7.7690078 -8.9782207 -30.187969) to (7.7690078 8.9782207 30.187969) with tilt (0.02618866 -0.27587793 0.54653385) triclinic box = (-7.7690078 -8.9804613 -30.187969) to (7.7690078 8.9804613 30.187969) with tilt (0.02618866 -0.27587793 0.54653385) triclinic box = (-7.7690078 -8.9804613 -30.195503) to (7.7690078 8.9804613 30.195503) with tilt (0.02618866 -0.27587793 0.54653385) triclinic box = (-7.7690078 -8.9804613 -30.195503) to (7.7690078 8.9804613 30.195503) with tilt (0.026195195 -0.27587793 0.54653385) triclinic box = (-7.7690078 -8.9804613 -30.195503) to (7.7690078 8.9804613 30.195503) with tilt (0.026195195 -0.27594678 0.54653385) triclinic box = (-7.7690078 -8.9804613 -30.195503) to (7.7690078 8.9804613 30.195503) with tilt (0.026195195 -0.27594678 0.54667024) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897786 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031938423 estimated relative force accuracy = 9.6181613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.11457096 -7.1091204 -15813.529 -16328.542 -13339.424 429.82567 -4.1514162 -532.43298 -163.94021 -15606.74 -16115.018 -13164.988 424.20495 -4.0971292 -525.4705 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731280 ave 731280 max 731280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731280 Ave neighs/atom = 507.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 8.9827019354874586554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 8.9827019354874586554 z final -30.203036356868008028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 8.9827019354874586554 z final -30.203036356868008028 30.203036356868008028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 8.9827019354874586554 z final -30.203036356868008028 30.203036356868008028 xy final 0.026201731170663610654 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 8.9827019354874586554 z final -30.203036356868008028 30.203036356868008028 xy final 0.026201731170663610654 xz final -0.2760156303335777328 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7709461698140280816 7.7709461698140280816 y final -8.9827019354874586554 8.9827019354874586554 z final -30.203036356868008028 30.203036356868008028 xy final 0.026201731170663610654 xz final -0.2760156303335777328 yz final 0.54680663940834439707 remap Changing box ... triclinic box = (-7.7709462 -8.9804613 -30.195503) to (7.7709462 8.9804613 30.195503) with tilt (0.026195195 -0.27594678 0.54667024) triclinic box = (-7.7709462 -8.9827019 -30.195503) to (7.7709462 8.9827019 30.195503) with tilt (0.026195195 -0.27594678 0.54667024) triclinic box = (-7.7709462 -8.9827019 -30.203036) to (7.7709462 8.9827019 30.203036) with tilt (0.026195195 -0.27594678 0.54667024) triclinic box = (-7.7709462 -8.9827019 -30.203036) to (7.7709462 8.9827019 30.203036) with tilt (0.026201731 -0.27594678 0.54667024) triclinic box = (-7.7709462 -8.9827019 -30.203036) to (7.7709462 8.9827019 30.203036) with tilt (0.026201731 -0.27601563 0.54667024) triclinic box = (-7.7709462 -8.9827019 -30.203036) to (7.7709462 8.9827019 30.203036) with tilt (0.026201731 -0.27601563 0.54680664) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976544 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031961284 estimated relative force accuracy = 9.6250459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.12887074 -7.109032 -17636.59 -18196.158 -14996.909 463.72228 31.970511 -597.98993 -163.93817 -17405.961 -17958.212 -14800.799 457.65831 31.552441 -590.17018 Loop time of 4.9e-07 on 1 procs for 0 steps with 1440 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730608 ave 730608 max 730608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730608 Ave neighs/atom = 507.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 8.9849425695447013851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 8.9849425695447013851 z final -30.210570164889173128 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 8.9849425695447013851 z final -30.210570164889173128 30.210570164889173128 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 8.9849425695447013851 z final -30.210570164889173128 30.210570164889173128 xy final 0.026208266898069609158 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 8.9849425695447013851 z final -30.210570164889173128 30.210570164889173128 xy final 0.026208266898069609158 xz final -0.27608447933091706528 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7728845450122836525 7.7728845450122836525 y final -8.9849425695447013851 8.9849425695447013851 z final -30.210570164889173128 30.210570164889173128 xy final 0.026208266898069609158 xz final -0.27608447933091706528 yz final 0.54694303417996026351 remap Changing box ... triclinic box = (-7.7728845 -8.9827019 -30.203036) to (7.7728845 8.9827019 30.203036) with tilt (0.026201731 -0.27601563 0.54680664) triclinic box = (-7.7728845 -8.9849426 -30.203036) to (7.7728845 8.9849426 30.203036) with tilt (0.026201731 -0.27601563 0.54680664) triclinic box = (-7.7728845 -8.9849426 -30.21057) to (7.7728845 8.9849426 30.21057) with tilt (0.026201731 -0.27601563 0.54680664) triclinic box = (-7.7728845 -8.9849426 -30.21057) to (7.7728845 8.9849426 30.21057) with tilt (0.026208267 -0.27601563 0.54680664) triclinic box = (-7.7728845 -8.9849426 -30.21057) to (7.7728845 8.9849426 30.21057) with tilt (0.026208267 -0.27608448 0.54680664) triclinic box = (-7.7728845 -8.9849426 -30.21057) to (7.7728845 8.9849426 30.21057) with tilt (0.026208267 -0.27608448 0.54694303) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975228 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031984158 estimated relative force accuracy = 9.6319342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.14317174 -7.1089337 -19458.013 -20062.021 -16652.92 497.67592 67.845167 -663.54883 -163.93591 -19203.566 -19799.675 -16435.154 491.16794 66.957974 -654.87178 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729684 ave 729684 max 729684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729684 Ave neighs/atom = 506.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 8.9871832036019441148 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 8.9871832036019441148 z final -30.218103972910341781 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 8.9871832036019441148 z final -30.218103972910341781 30.218103972910341781 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 8.9871832036019441148 z final -30.218103972910341781 30.218103972910341781 xy final 0.0262148026254756146 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 8.9871832036019441148 z final -30.218103972910341781 30.218103972910341781 xy final 0.0262148026254756146 xz final -0.27615332832825650877 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7748229202105418878 7.7748229202105418878 y final -8.9871832036019441148 8.9871832036019441148 z final -30.218103972910341781 30.218103972910341781 xy final 0.0262148026254756146 xz final -0.27615332832825650877 yz final 0.54707942895157624097 remap Changing box ... triclinic box = (-7.7748229 -8.9849426 -30.21057) to (7.7748229 8.9849426 30.21057) with tilt (0.026208267 -0.27608448 0.54694303) triclinic box = (-7.7748229 -8.9871832 -30.21057) to (7.7748229 8.9871832 30.21057) with tilt (0.026208267 -0.27608448 0.54694303) triclinic box = (-7.7748229 -8.9871832 -30.218104) to (7.7748229 8.9871832 30.218104) with tilt (0.026208267 -0.27608448 0.54694303) triclinic box = (-7.7748229 -8.9871832 -30.218104) to (7.7748229 8.9871832 30.218104) with tilt (0.026214803 -0.27608448 0.54694303) triclinic box = (-7.7748229 -8.9871832 -30.218104) to (7.7748229 8.9871832 30.218104) with tilt (0.026214803 -0.27615333 0.54694303) triclinic box = (-7.7748229 -8.9871832 -30.218104) to (7.7748229 8.9871832 30.218104) with tilt (0.026214803 -0.27615333 0.54707943) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973912 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032007044 estimated relative force accuracy = 9.6388263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.15747512 -7.1088262 -21277.674 -21926.026 -18307.272 531.54964 103.84071 -729.21995 -163.93343 -20999.431 -21639.306 -18067.872 524.5987 102.48282 -719.68413 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12860 ave 12860 max 12860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729204 ave 729204 max 729204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729204 Ave neighs/atom = 506.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 8.9894238376591868445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 8.9894238376591868445 z final -30.225637780931510434 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 8.9894238376591868445 z final -30.225637780931510434 30.225637780931510434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 8.9894238376591868445 z final -30.225637780931510434 30.225637780931510434 xy final 0.026221338352881613104 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 8.9894238376591868445 z final -30.225637780931510434 30.225637780931510434 xy final 0.026221338352881613104 xz final -0.27622217732559584125 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7767612954087983468 7.7767612954087983468 y final -8.9894238376591868445 8.9894238376591868445 z final -30.225637780931510434 30.225637780931510434 xy final 0.026221338352881613104 xz final -0.27622217732559584125 yz final 0.54721582372319221843 remap Changing box ... triclinic box = (-7.7767613 -8.9871832 -30.218104) to (7.7767613 8.9871832 30.218104) with tilt (0.026214803 -0.27615333 0.54707943) triclinic box = (-7.7767613 -8.9894238 -30.218104) to (7.7767613 8.9894238 30.218104) with tilt (0.026214803 -0.27615333 0.54707943) triclinic box = (-7.7767613 -8.9894238 -30.225638) to (7.7767613 8.9894238 30.225638) with tilt (0.026214803 -0.27615333 0.54707943) triclinic box = (-7.7767613 -8.9894238 -30.225638) to (7.7767613 8.9894238 30.225638) with tilt (0.026221338 -0.27615333 0.54707943) triclinic box = (-7.7767613 -8.9894238 -30.225638) to (7.7767613 8.9894238 30.225638) with tilt (0.026221338 -0.27622218 0.54707943) triclinic box = (-7.7767613 -8.9894238 -30.225638) to (7.7767613 8.9894238 30.225638) with tilt (0.026221338 -0.27622218 0.54721582) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972597 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032029943 estimated relative force accuracy = 9.6457221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.17177988 -7.1087086 -23095.747 -23788.332 -19960.058 565.49785 139.64404 -794.54825 -163.93072 -22793.73 -23477.258 -19699.045 558.10299 137.81795 -784.15816 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728916 ave 728916 max 728916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728916 Ave neighs/atom = 506.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 8.9916644717164295741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 8.9916644717164295741 z final -30.233171588952679087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 8.9916644717164295741 z final -30.233171588952679087 30.233171588952679087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 8.9916644717164295741 z final -30.233171588952679087 30.233171588952679087 xy final 0.026227874080287615077 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 8.9916644717164295741 z final -30.233171588952679087 30.233171588952679087 xy final 0.026227874080287615077 xz final -0.27629102632293522923 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7786996706070565821 7.7786996706070565821 y final -8.9916644717164295741 8.9916644717164295741 z final -30.233171588952679087 30.233171588952679087 xy final 0.026227874080287615077 xz final -0.27629102632293522923 yz final 0.54735221849480819589 remap Changing box ... triclinic box = (-7.7786997 -8.9894238 -30.225638) to (7.7786997 8.9894238 30.225638) with tilt (0.026221338 -0.27622218 0.54721582) triclinic box = (-7.7786997 -8.9916645 -30.225638) to (7.7786997 8.9916645 30.225638) with tilt (0.026221338 -0.27622218 0.54721582) triclinic box = (-7.7786997 -8.9916645 -30.233172) to (7.7786997 8.9916645 30.233172) with tilt (0.026221338 -0.27622218 0.54721582) triclinic box = (-7.7786997 -8.9916645 -30.233172) to (7.7786997 8.9916645 30.233172) with tilt (0.026227874 -0.27622218 0.54721582) triclinic box = (-7.7786997 -8.9916645 -30.233172) to (7.7786997 8.9916645 30.233172) with tilt (0.026227874 -0.27629103 0.54721582) triclinic box = (-7.7786997 -8.9916645 -30.233172) to (7.7786997 8.9916645 30.233172) with tilt (0.026227874 -0.27629103 0.54735222) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971282 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032052854 estimated relative force accuracy = 9.6526217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.18608552 -7.1085809 -24911.972 -25648.429 -21611.063 599.34666 175.42074 -859.95174 -163.92777 -24586.205 -25313.032 -21328.461 591.50916 173.12681 -848.70638 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728364 ave 728364 max 728364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728364 Ave neighs/atom = 505.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 8.9939051057736740802 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 8.9939051057736740802 z final -30.240705396973851293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 8.9939051057736740802 z final -30.240705396973851293 30.240705396973851293 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 8.9939051057736740802 z final -30.240705396973851293 30.240705396973851293 xy final 0.02623440980769362052 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 8.9939051057736740802 z final -30.240705396973851293 30.240705396973851293 xy final 0.02623440980769362052 xz final -0.27635987532027461722 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7806380458053148175 7.7806380458053148175 y final -8.9939051057736740802 8.9939051057736740802 z final -30.240705396973851293 30.240705396973851293 xy final 0.02623440980769362052 xz final -0.27635987532027461722 yz final 0.54748861326642417335 remap Changing box ... triclinic box = (-7.780638 -8.9916645 -30.233172) to (7.780638 8.9916645 30.233172) with tilt (0.026227874 -0.27629103 0.54735222) triclinic box = (-7.780638 -8.9939051 -30.233172) to (7.780638 8.9939051 30.233172) with tilt (0.026227874 -0.27629103 0.54735222) triclinic box = (-7.780638 -8.9939051 -30.240705) to (7.780638 8.9939051 30.240705) with tilt (0.026227874 -0.27629103 0.54735222) triclinic box = (-7.780638 -8.9939051 -30.240705) to (7.780638 8.9939051 30.240705) with tilt (0.02623441 -0.27629103 0.54735222) triclinic box = (-7.780638 -8.9939051 -30.240705) to (7.780638 8.9939051 30.240705) with tilt (0.02623441 -0.27635988 0.54735222) triclinic box = (-7.780638 -8.9939051 -30.240705) to (7.780638 8.9939051 30.240705) with tilt (0.02623441 -0.27635988 0.54748861) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969966 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032075777 estimated relative force accuracy = 9.659525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.20039395 -7.1084437 -26726.49 -27507.182 -23260.545 633.36783 211.1127 -925.26038 -163.92461 -26376.995 -27147.478 -22956.373 625.08544 208.35204 -913.161 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727872 ave 727872 max 727872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727872 Ave neighs/atom = 505.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 8.9961457398309150335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 8.9961457398309150335 z final -30.248239204995016394 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 8.9961457398309150335 z final -30.248239204995016394 30.248239204995016394 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 8.9961457398309150335 z final -30.248239204995016394 30.248239204995016394 xy final 0.026240945535099619024 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 8.9961457398309150335 z final -30.248239204995016394 30.248239204995016394 xy final 0.026240945535099619024 xz final -0.2764287243176140052 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7825764210035712765 7.7825764210035712765 y final -8.9961457398309150335 8.9961457398309150335 z final -30.248239204995016394 30.248239204995016394 xy final 0.026240945535099619024 xz final -0.2764287243176140052 yz final 0.54762500803804003979 remap Changing box ... triclinic box = (-7.7825764 -8.9939051 -30.240705) to (7.7825764 8.9939051 30.240705) with tilt (0.02623441 -0.27635988 0.54748861) triclinic box = (-7.7825764 -8.9961457 -30.240705) to (7.7825764 8.9961457 30.240705) with tilt (0.02623441 -0.27635988 0.54748861) triclinic box = (-7.7825764 -8.9961457 -30.248239) to (7.7825764 8.9961457 30.248239) with tilt (0.02623441 -0.27635988 0.54748861) triclinic box = (-7.7825764 -8.9961457 -30.248239) to (7.7825764 8.9961457 30.248239) with tilt (0.026240946 -0.27635988 0.54748861) triclinic box = (-7.7825764 -8.9961457 -30.248239) to (7.7825764 8.9961457 30.248239) with tilt (0.026240946 -0.27642872 0.54748861) triclinic box = (-7.7825764 -8.9961457 -30.248239) to (7.7825764 8.9961457 30.248239) with tilt (0.026240946 -0.27642872 0.54762501) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968652 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032098713 estimated relative force accuracy = 9.6664321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.21470353 -7.108297 -28539.178 -29364.211 -24908.447 667.12818 246.70909 -990.37783 -163.92122 -28165.979 -28980.223 -24582.726 658.40433 243.48294 -977.42692 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727320 ave 727320 max 727320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727320 Ave neighs/atom = 505.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 8.9983863738881595395 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 8.9983863738881595395 z final -30.2557730130161886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 8.9983863738881595395 z final -30.2557730130161886 30.2557730130161886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 8.9983863738881595395 z final -30.2557730130161886 30.2557730130161886 xy final 0.026247481262505624466 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 8.9983863738881595395 z final -30.2557730130161886 30.2557730130161886 xy final 0.026247481262505624466 xz final -0.27649757331495339319 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7845147962018286236 7.7845147962018286236 y final -8.9983863738881595395 8.9983863738881595395 z final -30.2557730130161886 30.2557730130161886 xy final 0.026247481262505624466 xz final -0.27649757331495339319 yz final 0.54776140280965601725 remap Changing box ... triclinic box = (-7.7845148 -8.9961457 -30.248239) to (7.7845148 8.9961457 30.248239) with tilt (0.026240946 -0.27642872 0.54762501) triclinic box = (-7.7845148 -8.9983864 -30.248239) to (7.7845148 8.9983864 30.248239) with tilt (0.026240946 -0.27642872 0.54762501) triclinic box = (-7.7845148 -8.9983864 -30.255773) to (7.7845148 8.9983864 30.255773) with tilt (0.026240946 -0.27642872 0.54762501) triclinic box = (-7.7845148 -8.9983864 -30.255773) to (7.7845148 8.9983864 30.255773) with tilt (0.026247481 -0.27642872 0.54762501) triclinic box = (-7.7845148 -8.9983864 -30.255773) to (7.7845148 8.9983864 30.255773) with tilt (0.026247481 -0.27649757 0.54762501) triclinic box = (-7.7845148 -8.9983864 -30.255773) to (7.7845148 8.9983864 30.255773) with tilt (0.026247481 -0.27649757 0.5477614) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967337 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032121662 estimated relative force accuracy = 9.673343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.22901449 -7.1081404 -30350.167 -31219.41 -26554.726 700.94175 282.17514 -1055.4039 -163.91761 -29953.286 -30811.162 -26207.477 691.77572 278.48521 -1041.6027 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726204 ave 726204 max 726204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726204 Ave neighs/atom = 504.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 9.0006270079454040456 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 9.0006270079454040456 z final -30.263306821037360805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 9.0006270079454040456 z final -30.263306821037360805 30.263306821037360805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 9.0006270079454040456 z final -30.263306821037360805 30.263306821037360805 xy final 0.026254016989911629909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 9.0006270079454040456 z final -30.263306821037360805 30.263306821037360805 xy final 0.026254016989911629909 xz final -0.27656642231229278117 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.786453171400086859 7.786453171400086859 y final -9.0006270079454040456 9.0006270079454040456 z final -30.263306821037360805 30.263306821037360805 xy final 0.026254016989911629909 xz final -0.27656642231229278117 yz final 0.54789779758127199472 remap Changing box ... triclinic box = (-7.7864532 -8.9983864 -30.255773) to (7.7864532 8.9983864 30.255773) with tilt (0.026247481 -0.27649757 0.5477614) triclinic box = (-7.7864532 -9.000627 -30.255773) to (7.7864532 9.000627 30.255773) with tilt (0.026247481 -0.27649757 0.5477614) triclinic box = (-7.7864532 -9.000627 -30.263307) to (7.7864532 9.000627 30.263307) with tilt (0.026247481 -0.27649757 0.5477614) triclinic box = (-7.7864532 -9.000627 -30.263307) to (7.7864532 9.000627 30.263307) with tilt (0.026254017 -0.27649757 0.5477614) triclinic box = (-7.7864532 -9.000627 -30.263307) to (7.7864532 9.000627 30.263307) with tilt (0.026254017 -0.27656642 0.5477614) triclinic box = (-7.7864532 -9.000627 -30.263307) to (7.7864532 9.000627 30.263307) with tilt (0.026254017 -0.27656642 0.5478978) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28966023 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032144623 estimated relative force accuracy = 9.6802576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.24332783 -7.1079731 -32159.182 -33072.347 -28199.286 734.73668 317.64442 -1120.5818 -163.91376 -31738.645 -32639.869 -27830.531 725.12872 313.49067 -1105.9282 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724812 ave 724812 max 724812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724812 Ave neighs/atom = 503.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 9.0028676420026449989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 9.0028676420026449989 z final -30.270840629058525906 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 9.0028676420026449989 z final -30.270840629058525906 30.270840629058525906 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 9.0028676420026449989 z final -30.270840629058525906 30.270840629058525906 xy final 0.026260552717317628413 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 9.0028676420026449989 z final -30.270840629058525906 30.270840629058525906 xy final 0.026260552717317628413 xz final -0.27663527130963211365 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.788391546598343318 7.788391546598343318 y final -9.0028676420026449989 9.0028676420026449989 z final -30.270840629058525906 30.270840629058525906 xy final 0.026260552717317628413 xz final -0.27663527130963211365 yz final 0.54803419235288786115 remap Changing box ... triclinic box = (-7.7883915 -9.000627 -30.263307) to (7.7883915 9.000627 30.263307) with tilt (0.026254017 -0.27656642 0.5478978) triclinic box = (-7.7883915 -9.0028676 -30.263307) to (7.7883915 9.0028676 30.263307) with tilt (0.026254017 -0.27656642 0.5478978) triclinic box = (-7.7883915 -9.0028676 -30.270841) to (7.7883915 9.0028676 30.270841) with tilt (0.026254017 -0.27656642 0.5478978) triclinic box = (-7.7883915 -9.0028676 -30.270841) to (7.7883915 9.0028676 30.270841) with tilt (0.026260553 -0.27656642 0.5478978) triclinic box = (-7.7883915 -9.0028676 -30.270841) to (7.7883915 9.0028676 30.270841) with tilt (0.026260553 -0.27663527 0.5478978) triclinic box = (-7.7883915 -9.0028676 -30.270841) to (7.7883915 9.0028676 30.270841) with tilt (0.026260553 -0.27663527 0.54803419) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964708 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032167596 estimated relative force accuracy = 9.687176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.25764286 -7.1077968 -33966.616 -34923.975 -29842.101 768.52804 353.05879 -1185.5842 -163.90969 -33522.444 -34467.284 -29451.864 758.4782 348.44193 -1170.0806 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12812 ave 12812 max 12812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723816 ave 723816 max 723816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723816 Ave neighs/atom = 502.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 9.0051082760598895049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 9.0051082760598895049 z final -30.278374437079698112 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 9.0051082760598895049 z final -30.278374437079698112 30.278374437079698112 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 9.0051082760598895049 z final -30.278374437079698112 30.278374437079698112 xy final 0.026267088444723633855 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 9.0051082760598895049 z final -30.278374437079698112 30.278374437079698112 xy final 0.026267088444723633855 xz final -0.27670412030697155714 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7903299217966015533 7.7903299217966015533 y final -9.0051082760598895049 9.0051082760598895049 z final -30.278374437079698112 30.278374437079698112 xy final 0.026267088444723633855 xz final -0.27670412030697155714 yz final 0.54817058712450383862 remap Changing box ... triclinic box = (-7.7903299 -9.0028676 -30.270841) to (7.7903299 9.0028676 30.270841) with tilt (0.026260553 -0.27663527 0.54803419) triclinic box = (-7.7903299 -9.0051083 -30.270841) to (7.7903299 9.0051083 30.270841) with tilt (0.026260553 -0.27663527 0.54803419) triclinic box = (-7.7903299 -9.0051083 -30.278374) to (7.7903299 9.0051083 30.278374) with tilt (0.026260553 -0.27663527 0.54803419) triclinic box = (-7.7903299 -9.0051083 -30.278374) to (7.7903299 9.0051083 30.278374) with tilt (0.026267088 -0.27663527 0.54803419) triclinic box = (-7.7903299 -9.0051083 -30.278374) to (7.7903299 9.0051083 30.278374) with tilt (0.026267088 -0.27670412 0.54803419) triclinic box = (-7.7903299 -9.0051083 -30.278374) to (7.7903299 9.0051083 30.278374) with tilt (0.026267088 -0.27670412 0.54817059) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963394 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032190582 estimated relative force accuracy = 9.6940981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.27195883 -7.1076104 -35772.074 -36773.65 -31483.521 801.99181 388.63933 -1250.4991 -163.90539 -35304.292 -36292.771 -31071.819 791.50438 383.5572 -1234.1467 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722736 ave 722736 max 722736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722736 Ave neighs/atom = 501.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 9.0073489101171304583 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 9.0073489101171304583 z final -30.285908245100863212 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 9.0073489101171304583 z final -30.285908245100863212 30.285908245100863212 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 9.0073489101171304583 z final -30.285908245100863212 30.285908245100863212 xy final 0.026273624172129632359 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 9.0073489101171304583 z final -30.285908245100863212 30.285908245100863212 xy final 0.026273624172129632359 xz final -0.27677296930431088962 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.7922682969948580123 7.7922682969948580123 y final -9.0073489101171304583 9.0073489101171304583 z final -30.285908245100863212 30.285908245100863212 xy final 0.026273624172129632359 xz final -0.27677296930431088962 yz final 0.54830698189611981608 remap Changing box ... triclinic box = (-7.7922683 -9.0051083 -30.278374) to (7.7922683 9.0051083 30.278374) with tilt (0.026267088 -0.27670412 0.54817059) triclinic box = (-7.7922683 -9.0073489 -30.278374) to (7.7922683 9.0073489 30.278374) with tilt (0.026267088 -0.27670412 0.54817059) triclinic box = (-7.7922683 -9.0073489 -30.285908) to (7.7922683 9.0073489 30.285908) with tilt (0.026267088 -0.27670412 0.54817059) triclinic box = (-7.7922683 -9.0073489 -30.285908) to (7.7922683 9.0073489 30.285908) with tilt (0.026273624 -0.27670412 0.54817059) triclinic box = (-7.7922683 -9.0073489 -30.285908) to (7.7922683 9.0073489 30.285908) with tilt (0.026273624 -0.27677297 0.54817059) triclinic box = (-7.7922683 -9.0073489 -30.285908) to (7.7922683 9.0073489 30.285908) with tilt (0.026273624 -0.27677297 0.54830698) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28962081 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003221358 estimated relative force accuracy = 9.701024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 35.4 | 35.4 | 35.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0.28627703 -7.1074148 -37576.194 -38621.807 -33123.403 835.69628 424.09649 -1315.3496 -163.90088 -37084.82 -38116.76 -32690.257 824.7681 418.5507 -1298.1491 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12780 ave 12780 max 12780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722292 ave 722292 max 722292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722292 Ave neighs/atom = 501.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" 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 823.53946747234488157 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 -7.7535007930297101808 $(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 -7.7535007930297101808 7.7535007930297101808 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 -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 $(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 -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 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 -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 $(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 -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 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 -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final 0.026142909624009585956 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final 0.026142909624009585956 xz final -0.27539598935752329645 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.7535007930297101808 7.7535007930297101808 y final -8.9625362289722705356 8.9625362289722705356 z final -30.135232084677479492 30.135232084677479492 xy final 0.026142909624009585956 xz final -0.27539598935752329645 yz final 0.54557908646380082196 remap Changing box ... triclinic box = (-7.7535008 -9.0073489 -30.285908) to (7.7535008 9.0073489 30.285908) with tilt (0.026273624 -0.27677297 0.54830698) triclinic box = (-7.7535008 -8.9625362 -30.285908) to (7.7535008 8.9625362 30.285908) with tilt (0.026273624 -0.27677297 0.54830698) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.026273624 -0.27677297 0.54830698) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.02614291 -0.27677297 0.54830698) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.02614291 -0.27539599 0.54830698) triclinic box = (-7.7535008 -8.9625362 -30.135232) to (7.7535008 8.9625362 30.135232) with tilt (0.02614291 -0.27539599 0.54557909) # 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) = 0.28988395 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031755984 estimated relative force accuracy = 9.5632202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14830 0 -7.1094728 -1163.1492 -1321.7977 -18.407126 156.66078 -292.54269 -6.5003208 -163.94834 -1147.939 -1304.5129 -18.166421 154.61217 -288.71718 -6.4153178 14835 0 -7.1094752 4.9780885 4.6790148 -37.151505 4.87709 -265.0041 17.364552 -163.94839 4.9129913 4.6178286 -36.665684 4.8133136 -261.53871 17.13748 Loop time of 0.719566 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.9483393839 -163.948393866282 -163.948393866282 Force two-norm initial, final = 426.25238 18.865119 Force max component initial, final = 318.73426 16.433273 Final line search alpha, max atom move = 4.7540742e-08 7.8125e-07 Iterations, force evaluations = 5 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34556 | 0.34556 | 0.34556 | 0.0 | 48.02 Bond | 0.025213 | 0.025213 | 0.025213 | 0.0 | 3.50 Kspace | 0.13206 | 0.13206 | 0.13206 | 0.0 | 18.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012419 | 0.00012419 | 0.00012419 | 0.0 | 0.02 Other | | 0.2156 | | | 29.96 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734856 ave 734856 max 734856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734856 Ave neighs/atom = 510.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988825 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031749864 estimated relative force accuracy = 9.5613774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 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) = 35.64 | 35.64 | 35.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 14835 0.0077457908 -7.1094752 4.8401548 4.6448965 -37.259621 4.8389847 -264.97963 17.351039 -163.94839 4.7768614 4.5841564 -36.772387 4.7757065 -261.51456 17.124144 14875 0.00036409727 -7.1094755 -308.16365 -382.13347 -76.757205 68.138778 -261.26981 -39.162316 -163.9484 -304.13388 -377.13641 -75.753472 67.247745 -257.85326 -38.650201 Loop time of 0.912693 on 1 procs for 40 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.948393871031 -163.948401854959 -163.948401873438 Force two-norm initial, final = 5.3079883 0.22846748 Force max component initial, final = 0.17862218 0.0083962827 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63179 | 0.63179 | 0.63179 | 0.0 | 69.22 Bond | 0.041745 | 0.041745 | 0.041745 | 0.0 | 4.57 Kspace | 0.23593 | 0.23593 | 0.23593 | 0.0 | 25.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018986 | 0.0018986 | 0.0018986 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001325 | | | 0.15 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12982 ave 12982 max 12982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735144 ave 735144 max 735144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735144 Ave neighs/atom = 510.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (15.5042311345656, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.0269701918616852, 17.9214860283795, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-0.276352901224518, 0.545661704873417, 60.2736059551534) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -7.10947553317599 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 15.5042311345656 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 17.9214860283795 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 60.2736059551534 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.0269701918616852 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -0.276352901224518 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 0.545661704873417 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -7.10947553317599 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) = 0.28988825 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031749864 estimated relative force accuracy = 9.5613774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:05:35