# 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: /scratch.global/bwaters/jobs/bwaters/job-a6d8a078-dbbc-4e3a-93b1-bbc46370fec9-007-74df6fa6-2355-465e-a74c-668270efff43/TE_046183663521_000-and-SM_232384752957_000-1709929911/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-a6d8a078-dbbc-4e3a-93b1-bbc46370fec9-007-74df6fa6-2355-465e-a74c-668270efff43/TE_046183663521_000-and-SM_232384752957_000-1709929911/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_IFF_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 = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 352 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 6 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 400 angles reading dihedrals ... 384 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 13 = max # of 1-4 neighbors 17 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.010 seconds change_box all triclinic Changing box ... triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 352 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/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 352==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 352==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 352>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 17 = max # of special neighbors special bonds CPU = 0.000 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(352>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXXuVctDt/iff.lammps if """ $(is_typelabel(atom,IAY1)) """ then """ 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 """ 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 """ if """ $(is_typelabel(atom,IOY2)) """ then """ 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 """ if """ $(is_typelabel(atom,IOY4)) """ then """ 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 """ if """ $(is_typelabel(atom,IOY6)) """ then """ 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 """ if """ $(is_typelabel(atom,IOY8)) """ then """ 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 """ if """ $(is_typelabel(atom,ISY1)) """ then """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(bond,IOY3-ISY1)) """ then """ bond_coeff IOY3-ISY1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY4)) """ then """ bond_coeff ISY1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-ISY1)) """ then """ bond_coeff IOY4-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOY7)) """ then """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(bond,IOY3-ISY2)) """ then """ bond_coeff IOY3-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY5)) """ then """ bond_coeff ISY2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-ISY2)) """ then """ bond_coeff IOY5-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOY8)) """ then """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 if """ $(is_typelabel(bond,IH_SC-IO_SC)) """ then """ bond_coeff IH_SC-IO_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IO2_SC-IH1O)) """ then """ bond_coeff IO2_SC-IH1O 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IH1O-IO2_SC)) """ then """ bond_coeff IH1O-IO2_SC 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IOC12-IHOY)) """ then """ bond_coeff IOC12-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC12)) """ then """ bond_coeff IHOY-IOC12 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO1)) """ then """ bond_coeff ISM1-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM1)) """ then """ bond_coeff IMO1-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO1)) """ then """ bond_coeff ISM2-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM2)) """ then """ bond_coeff IMO1-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO1)) """ then """ bond_coeff ISM3-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM3)) """ then """ bond_coeff IMO1-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO1)) """ then """ bond_coeff ISM4-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM4)) """ then """ bond_coeff IMO1-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO2)) """ then """ bond_coeff ISM1-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM1)) """ then """ bond_coeff IMO2-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO2)) """ then """ bond_coeff ISM2-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM2)) """ then """ bond_coeff IMO2-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO2)) """ then """ bond_coeff ISM3-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM3)) """ then """ bond_coeff IMO2-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO2)) """ then """ bond_coeff ISM4-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM4)) """ then """ bond_coeff IMO2-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,OCA2-IHOP)) """ then """ bond_coeff OCA2-IHOP 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,IHOP-OCA2)) """ then """ bond_coeff IHOP-OCA2 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,OMG2-IHOP)) """ then """ bond_coeff OMG2-IHOP 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,IHOP-OMG2)) """ then """ bond_coeff IHOP-OMG2 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,ONI2-IHOP)) """ then """ bond_coeff ONI2-IHOP 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,IHOP-ONI2)) """ then """ bond_coeff IHOP-ONI2 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,ICG1-ICG1)) """ then """ bond_coeff ICG1-ICG1 280.000000000000000 1.400000000000000 """ if """ $(is_typelabel(bond,ICG1-ICGE)) """ then """ bond_coeff ICG1-ICGE 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ICGE-ICG1)) """ then """ bond_coeff ICGE-ICG1 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ISW1-IW1)) """ then """ bond_coeff ISW1-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW1)) """ then """ bond_coeff IW1-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW1)) """ then """ bond_coeff ISW2-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW2)) """ then """ bond_coeff IW1-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW1)) """ then """ bond_coeff ISW3-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW3)) """ then """ bond_coeff IW1-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW1)) """ then """ bond_coeff ISW4-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW4)) """ then """ bond_coeff IW1-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW1-IW2)) """ then """ bond_coeff ISW1-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW1)) """ then """ bond_coeff IW2-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW2)) """ then """ bond_coeff ISW2-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW2)) """ then """ bond_coeff IW2-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW2)) """ then """ bond_coeff ISW3-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW3)) """ then """ bond_coeff IW2-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW2)) """ then """ bond_coeff ISW4-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW4)) """ then """ bond_coeff IW2-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,H2G-H2G)) """ then """ bond_coeff H2G-H2G 350.000000000000000 0.741400000000000 """ if """ $(is_typelabel(bond,N2G-N2G)) """ then """ bond_coeff N2G-N2G 1595.000000000000000 1.097700000000000 """ if """ $(is_typelabel(bond,O2G-O2G)) """ then """ bond_coeff O2G-O2G 820.200000000000045 1.207400000000000 """ if """ $(is_typelabel(bond,COO-OCO1)) """ then """ bond_coeff COO-OCO1 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO1-COO)) """ then """ bond_coeff OCO1-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,COO-OCO2)) """ then """ bond_coeff COO-OCO2 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO2-COO)) """ then """ bond_coeff OCO2-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(angle,IAU-ST-AUL)) """ then """ angle_coeff IAU-ST-AUL 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-IAU)) """ then """ angle_coeff AUL-ST-IAU 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ST-AUL-ST)) """ then """ angle_coeff ST-AUL-ST 110.000000000000000 172.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-AUL)) """ then """ angle_coeff AUL-ST-AUL 110.000000000000000 100.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY1)) """ then """ angle_coeff ISY1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-ISY1)) """ then """ angle_coeff IAY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IMY1)) """ then """ angle_coeff ISY1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-ISY1)) """ then """ angle_coeff IMY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY2)) """ then """ angle_coeff ISY1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-ISY1)) """ then """ angle_coeff IAY2-IOY4-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY1)) """ then """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ 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 """ if """ $(is_typelabel(angle,IAY2-IOY7-ISY1)) """ then """ angle_coeff IAY2-IOY7-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY1)) """ then """ angle_coeff IAYT1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAYT1)) """ then """ angle_coeff IAY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IMY1)) """ then """ angle_coeff IAYT1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAYT1)) """ then """ angle_coeff IMY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY2)) """ then """ angle_coeff IAYT1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAYT1)) """ then """ angle_coeff IAY2-IOY4-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY1)) """ then """ angle_coeff IAYT1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAYT1)) """ then """ angle_coeff IAY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IMY1)) """ then """ angle_coeff IAYT1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAYT1)) """ then """ angle_coeff IMY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY2)) """ then """ angle_coeff IAYT1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAYT1)) """ then """ angle_coeff IAY2-IOY7-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY1)) """ then """ angle_coeff ISY2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-ISY2)) """ then """ angle_coeff IAY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IMY1)) """ then """ angle_coeff ISY2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-ISY2)) """ then """ angle_coeff IMY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY2)) """ then """ angle_coeff ISY2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-ISY2)) """ then """ angle_coeff IAY2-IOY5-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY1)) """ then """ angle_coeff ISY2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY3)) """ then """ angle_coeff IOY1-ISY1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY4)) """ then """ angle_coeff IOY1-ISY1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY1)) """ then """ angle_coeff IOY4-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY4)) """ then """ angle_coeff IOY2-ISY1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY2)) """ then """ angle_coeff IOY4-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY4)) """ then """ angle_coeff IOY3-ISY1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY3)) """ then """ angle_coeff IOY4-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY7)) """ then """ angle_coeff IOY1-ISY1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY3)) """ then """ angle_coeff IOY1-ISY2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY5)) """ then """ angle_coeff IOY1-ISY2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY1)) """ then """ angle_coeff IOY5-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY5)) """ then """ angle_coeff IOY2-ISY2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY2)) """ then """ angle_coeff IOY5-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY5)) """ then """ angle_coeff IOY3-ISY2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY3)) """ then """ angle_coeff IOY5-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY8)) """ then """ angle_coeff IOY1-ISY2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY8)) """ then """ angle_coeff IOY9-IAY2-IOY8 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-IAYT2)) """ then """ angle_coeff IHOK-IOY2-IAYT2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOK)) """ then """ angle_coeff IAYT2-IOY2-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY1)) """ then """ angle_coeff IHOY-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOY)) """ then """ angle_coeff IAY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IMY1)) """ then """ angle_coeff IHOY-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOY)) """ then """ angle_coeff IMY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY2)) """ then """ angle_coeff IHOY-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOY)) """ then """ angle_coeff IAY2-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY1)) """ then """ angle_coeff IHOY-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IOY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IOY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IOY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IOY1-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IOY3)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IOY3-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IOY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IOY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IOPEO -2.550000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-IHPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IOPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC4)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC4-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC3)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC3-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC4-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC4)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC3)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC3-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC4-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC4)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 """ 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 -5.6323999999999996291 variable xhi_orig string $(xhi) variable xhi_orig string 5.6323999999999996291 variable ylo_orig string $(ylo) variable ylo_orig string -7.3849999999999997868 variable yhi_orig string $(yhi) variable yhi_orig string 7.3849999999999997868 variable zlo_orig string $(zlo) variable zlo_orig string -11.243499999999999162 variable zhi_orig string $(zhi) variable zhi_orig string 11.243499999999999162 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6042379999999996087 5.6042379999999996087 y final -7.3480749999999996902 7.3480749999999996902 z final -11.187282499999998464 11.187282499999998464 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.604238 -7.385 -11.2435) to (5.604238 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.2435) to (5.604238 7.348075 11.2435) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.604238 -7.348075 -11.187282) to (5.604238 7.348075 11.187282) with tilt (0 0 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_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) = 0.29502795 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020994347 estimated relative force accuracy = 6.3223852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from 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 = 2 3 4 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5214548 -2.5953832 204790.01 241432.55 183176.62 1274.8338 -11.01513 345.0373 -59.850959 202112.02 238275.4 180781.27 1258.1632 -10.871088 340.52534 Loop time of 1.933e-06 on 1 procs for 0 steps with 352 atoms 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.933e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192468 ave 192468 max 192468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192468 Ave neighs/atom = 546.78409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 207056.22787643736228 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6056460999999995209 5.6056460999999995209 y final -7.3499212499999995174 7.3499212499999995174 z final -11.190093374999998233 11.190093374999998233 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6056461 -7.348075 -11.187282) to (5.6056461 7.348075 11.187282) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.187282) to (5.6056461 7.3499212 11.187282) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6056461 -7.3499212 -11.190093) to (5.6056461 7.3499212 11.190093) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218377 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00026772708 estimated relative force accuracy = 8.0625214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5182584 -2.5964102 202841.93 239503.68 181305.01 1277.8799 -10.851692 347.45661 -59.874641 200189.42 236371.75 178934.13 1261.1694 -10.709787 342.91301 Loop time of 8.41e-07 on 1 procs for 0 steps with 352 atoms 118.9% 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 | | 8.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192366 ave 192366 max 192366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192366 Ave neighs/atom = 546.49432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 205165.10013003510539 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6070542000000003213 5.6070542000000003213 y final -7.3517675000000002328 7.3517675000000002328 z final -11.192904249999999777 11.192904249999999777 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6070542 -7.3499212 -11.190093) to (5.6070542 7.3499212 11.190093) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.190093) to (5.6070542 7.3517675 11.190093) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6070542 -7.3517675 -11.192904) to (5.6070542 7.3517675 11.192904) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29500348 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021022446 estimated relative force accuracy = 6.3308472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.515118 -2.5974291 200899.27 237580.39 179437.71 1281.2227 -10.672145 349.88799 -59.898139 198272.16 234473.62 177091.26 1264.4685 -10.532589 345.3126 Loop time of 8.21e-07 on 1 procs for 0 steps with 352 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192240 ave 192240 max 192240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192240 Ave neighs/atom = 546.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 203279.01139110026998 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6084622999999993453 5.6084622999999993453 y final -7.35361375000000006 7.35361375000000006 z final -11.195715124999999546 11.195715124999999546 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6084623 -7.3517675 -11.192904) to (5.6084623 7.3517675 11.192904) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.192904) to (5.6084623 7.3536138 11.192904) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6084623 -7.3536138 -11.195715) to (5.6084623 7.3536138 11.195715) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29499125 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021036509 estimated relative force accuracy = 6.3350821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5120384 -2.5984349 198966.42 235664.07 177575.69 1283.0174 -10.491278 352.31132 -59.921334 196364.59 232582.36 175253.58 1266.2397 -10.354087 347.70423 Loop time of 7.92e-07 on 1 procs for 0 steps with 352 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192110 ave 192110 max 192110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192110 Ave neighs/atom = 545.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 201400.17700414833962 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6098703999999992575 5.6098703999999992575 y final -7.3554599999999998872 7.3554599999999998872 z final -11.198525999999999314 11.198525999999999314 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6098704 -7.3536138 -11.195715) to (5.6098704 7.3536138 11.195715) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.195715) to (5.6098704 7.35546 11.195715) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6098704 -7.35546 -11.198526) to (5.6098704 7.35546 11.198526) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29497902 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002105058 estimated relative force accuracy = 6.3393197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5090136 -2.5994359 197035.33 233753.25 175719.24 1286.2721 -10.306231 354.74238 -59.944416 194458.75 230696.52 173421.4 1269.4518 -10.171459 350.10351 Loop time of 1.623e-06 on 1 procs for 0 steps with 352 atoms 246.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.623e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191910 ave 191910 max 191910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191910 Ave neighs/atom = 545.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 199525.56079414233682 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6112784999999991697 5.6112784999999991697 y final -7.3573062499999997144 7.3573062499999997144 z final -11.201336874999999083 11.201336874999999083 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6112785 -7.35546 -11.198526) to (5.6112785 7.35546 11.198526) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.198526) to (5.6112785 7.3573062 11.198526) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6112785 -7.3573062 -11.201337) to (5.6112785 7.3573062 11.201337) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29496679 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002106466 estimated relative force accuracy = 6.3435598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5060459 -2.6004207 195112.03 231850.71 173871.15 1291.6421 -10.13617 357.15117 -59.967127 192560.6 228818.86 171597.48 1274.7516 -10.003622 352.4808 Loop time of 1.082e-06 on 1 procs for 0 steps with 352 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191836 ave 191836 max 191836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191836 Ave neighs/atom = 544.98864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 197658.98006647478906 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6126865999999999701 5.6126865999999999701 y final -7.3591525000000004297 7.3591525000000004297 z final -11.204147750000000627 11.204147750000000627 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6126866 -7.3573062 -11.201337) to (5.6126866 7.3573062 11.201337) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.201337) to (5.6126866 7.3591525 11.201337) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6126866 -7.3591525 -11.204148) to (5.6126866 7.3591525 11.204148) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29495457 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021078749 estimated relative force accuracy = 6.3478026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5031326 -2.6014048 193192.24 229952.08 172025.12 1295.014 -9.9649989 359.56736 -59.98982 190665.92 226945.05 169775.59 1278.0794 -9.8346893 354.8654 Loop time of 8.02e-07 on 1 procs for 0 steps with 352 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191682 ave 191682 max 191682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191682 Ave neighs/atom = 544.55114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 195795.52107099042041 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6140946999999998823 5.6140946999999998823 y final -7.3609987500000002569 7.3609987500000002569 z final -11.206958624999998619 11.206958624999998619 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6140947 -7.3591525 -11.204148) to (5.6140947 7.3591525 11.204148) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.204148) to (5.6140947 7.3609988 11.204148) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6140947 -7.3609988 -11.206959) to (5.6140947 7.3609988 11.206959) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29494234 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021092846 estimated relative force accuracy = 6.352048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.500276 -2.6023791 191278.21 228059.8 170184.76 1298.4727 -9.7872511 361.98027 -60.012289 188776.91 225077.52 167959.3 1281.4929 -9.6592658 357.24675 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191612 ave 191612 max 191612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191612 Ave neighs/atom = 544.35227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 193937.91356688406086 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6155027999999997945 5.6155027999999997945 y final -7.3628450000000000841 7.3628450000000000841 z final -11.209769499999998388 11.209769499999998388 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6155028 -7.3609988 -11.206959) to (5.6155028 7.3609988 11.206959) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.206959) to (5.6155028 7.362845 11.206959) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6155028 -7.362845 -11.209769) to (5.6155028 7.362845 11.209769) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29493011 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106953 estimated relative force accuracy = 6.3562961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4974741 -2.6033461 189369.47 226173.1 168349.19 1301.7957 -9.6135463 364.37611 -60.034588 186893.13 223215.5 166147.73 1284.7725 -9.4878325 359.61126 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191450 ave 191450 max 191450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191450 Ave neighs/atom = 543.89205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 192085.45489102610736 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6169108999999997067 5.6169108999999997067 y final -7.3646912499999999113 7.3646912499999999113 z final -11.212580374999998156 11.212580374999998156 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6169109 -7.362845 -11.209769) to (5.6169109 7.362845 11.209769) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.209769) to (5.6169109 7.3646912 11.209769) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.6169109 -7.3646912 -11.21258) to (5.6169109 7.3646912 11.21258) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29491789 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121067 estimated relative force accuracy = 6.3605467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4947284 -2.6043021 187467 224292.65 166519.84 1305.4425 -9.4429451 366.78537 -60.056633 185015.55 221359.63 164342.3 1288.3716 -9.3194622 361.98902 Loop time of 8.82e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191300 ave 191300 max 191300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191300 Ave neighs/atom = 543.46591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 190239.15977096513961 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6183189999999996189 5.6183189999999996189 y final -7.3665374999999997385 7.3665374999999997385 z final -11.215391249999999701 11.215391249999999701 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.618319 -7.3646912 -11.21258) to (5.618319 7.3646912 11.21258) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.21258) to (5.618319 7.3665375 11.21258) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.618319 -7.3665375 -11.215391) to (5.618319 7.3665375 11.215391) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29490566 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021135191 estimated relative force accuracy = 6.3648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4920366 -2.6052501 185569.93 222418.22 164694.9 1308.792 -9.2698341 369.18702 -60.078496 183143.28 219509.72 162541.23 1291.6773 -9.148615 364.35926 Loop time of 1.002e-06 on 1 procs for 0 steps with 352 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191174 ave 191174 max 191174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191174 Ave neighs/atom = 543.10795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 188398.07579262802028 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6197270999999995311 5.6197270999999995311 y final -7.3683837499999995657 7.3683837499999995657 z final -11.218202124999999469 11.218202124999999469 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6197271 -7.3665375 -11.215391) to (5.6197271 7.3665375 11.215391) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.215391) to (5.6197271 7.3683837 11.215391) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6197271 -7.3683837 -11.218202) to (5.6197271 7.3683837 11.218202) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29489344 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021149323 estimated relative force accuracy = 6.3690558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.489403 -2.6061904 183677.94 220549.77 162875.09 1312.1048 -9.0992343 371.58442 -60.100178 181276.03 217665.7 160745.21 1294.9468 -8.980246 366.72531 Loop time of 8.21e-07 on 1 procs for 0 steps with 352 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190988 ave 190988 max 190988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190988 Ave neighs/atom = 542.57955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 186562.31318121217191 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6211351999999994433 5.6211351999999994433 y final -7.3702299999999993929 7.3702299999999993929 z final -11.221012999999999238 11.221012999999999238 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6211352 -7.3683837 -11.218202) to (5.6211352 7.3683837 11.218202) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.218202) to (5.6211352 7.37023 11.218202) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6211352 -7.37023 -11.221013) to (5.6211352 7.37023 11.221013) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29488121 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021163464 estimated relative force accuracy = 6.3733143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.486822 -2.6071209 181791.37 218687.41 161061.08 1315.5199 -8.929249 373.99049 -60.121636 179414.13 215827.69 158954.92 1298.3172 -8.8124836 369.09992 Loop time of 7.92e-07 on 1 procs for 0 steps with 352 atoms 378.8% 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 | | 7.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190836 ave 190836 max 190836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190836 Ave neighs/atom = 542.14773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 184732.24870001268573 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6225432999999993555 5.6225432999999993555 y final -7.3720762499999992201 7.3720762499999992201 z final -11.223823874999999006 11.223823874999999006 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6225433 -7.37023 -11.221013) to (5.6225433 7.37023 11.221013) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.221013) to (5.6225433 7.3720762 11.221013) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6225433 -7.3720762 -11.223824) to (5.6225433 7.3720762 11.223824) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29486899 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021177614 estimated relative force accuracy = 6.3775755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4842964 -2.6080431 179911.15 216830.78 159251.72 1318.9906 -8.7503865 376.38563 -60.142903 177558.5 213995.34 157169.23 1301.7425 -8.63596 371.46373 Loop time of 8.31e-07 on 1 procs for 0 steps with 352 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190740 ave 190740 max 190740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190740 Ave neighs/atom = 541.875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 182907.68929317509173 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6239514000000001559 5.6239514000000001559 y final -7.3739224999999999355 7.3739224999999999355 z final -11.226634750000000551 11.226634750000000551 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6239514 -7.3720762 -11.223824) to (5.6239514 7.3720762 11.223824) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.223824) to (5.6239514 7.3739225 11.223824) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6239514 -7.3739225 -11.226635) to (5.6239514 7.3739225 11.226635) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29485677 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021191772 estimated relative force accuracy = 6.3818392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4818253 -2.6089508 178037.9 214980.99 157450.05 1322.1996 -8.5860702 378.77928 -60.163835 175709.75 212169.74 155391.12 1304.9096 -8.4737924 373.82609 Loop time of 1.062e-06 on 1 procs for 0 steps with 352 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190624 ave 190624 max 190624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190624 Ave neighs/atom = 541.54545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 181090.20054775680183 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6253595000000000681 5.6253595000000000681 y final -7.3757687499999997627 7.3757687499999997627 z final -11.229445625000000319 11.229445625000000319 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6253595 -7.3739225 -11.226635) to (5.6253595 7.3739225 11.226635) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.226635) to (5.6253595 7.3757687 11.226635) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6253595 -7.3757687 -11.229446) to (5.6253595 7.3757687 11.229446) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29484455 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021205939 estimated relative force accuracy = 6.3861055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4794082 -2.6098552 176167.71 213137.17 155650.81 1325.4478 -8.4093267 381.16472 -60.184691 173864.01 210350.04 153615.41 1308.1153 -8.2993602 376.18033 Loop time of 9.02e-07 on 1 procs for 0 steps with 352 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190502 ave 190502 max 190502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190502 Ave neighs/atom = 541.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 179276.48514459971921 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6267675999999999803 5.6267675999999999803 y final -7.3776149999999995899 7.3776149999999995899 z final -11.232256499999998312 11.232256499999998312 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6267676 -7.3757687 -11.229446) to (5.6267676 7.3757687 11.229446) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.229446) to (5.6267676 7.377615 11.229446) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6267676 -7.377615 -11.232256) to (5.6267676 7.377615 11.232256) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29483233 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021220115 estimated relative force accuracy = 6.3903745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4770444 -2.6107507 174304.05 211298.45 153856.72 1329.0495 -8.2336642 383.54737 -60.205342 172024.72 208535.35 151844.78 1311.6699 -8.1259948 378.53183 Loop time of 8.22e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190370 ave 190370 max 190370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190370 Ave neighs/atom = 540.82386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 177468.28324423122103 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6281756999999998925 5.6281756999999998925 y final -7.3794612499999994171 7.3794612499999994171 z final -11.23506737499999808 11.23506737499999808 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6281757 -7.377615 -11.232256) to (5.6281757 7.377615 11.232256) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.232256) to (5.6281757 7.3794612 11.232256) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6281757 -7.3794612 -11.235067) to (5.6281757 7.3794612 11.235067) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29482011 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021234299 estimated relative force accuracy = 6.3946461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4747354 -2.6116393 172444.67 209465.4 152067.45 1332.5336 -8.0589809 385.94542 -60.225832 170189.65 206726.27 150078.9 1315.1084 -7.9535957 380.89851 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190266 ave 190266 max 190266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190266 Ave neighs/atom = 540.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 175664.94223831122508 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6295837999999998047 5.6295837999999998047 y final -7.3813075000000001324 7.3813075000000001324 z final -11.237878249999999625 11.237878249999999625 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6295838 -7.3794612 -11.235067) to (5.6295838 7.3794612 11.235067) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.235067) to (5.6295838 7.3813075 11.235067) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6295838 -7.3813075 -11.237878) to (5.6295838 7.3813075 11.237878) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29480789 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021248492 estimated relative force accuracy = 6.3989203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4724792 -2.6125183 170591.07 207638.24 150283.5 1336.1881 -7.8741803 388.32959 -60.246103 168360.29 204923.01 148318.28 1318.7151 -7.7712117 383.25151 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190128 ave 190128 max 190128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190128 Ave neighs/atom = 540.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 173867.19523404422216 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6309918999999997169 5.6309918999999997169 y final -7.3831537499999999596 7.3831537499999999596 z final -11.240689124999999393 11.240689124999999393 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6309919 -7.3813075 -11.237878) to (5.6309919 7.3813075 11.237878) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.237878) to (5.6309919 7.3831537 11.237878) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6309919 -7.3831537 -11.240689) to (5.6309919 7.3831537 11.240689) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29479567 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021262694 estimated relative force accuracy = 6.4031972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4702773 -2.6133861 168743.98 205817.24 148505.79 1339.2067 -7.7049524 390.69174 -60.266116 166537.36 203125.82 146563.82 1321.6943 -7.6041968 385.58277 Loop time of 8.82e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189964 ave 189964 max 189964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189964 Ave neighs/atom = 539.67045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 172075.66542666449095 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6323999999999996291 5.6323999999999996291 y final -7.3849999999999997868 7.3849999999999997868 z final -11.243499999999999162 11.243499999999999162 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6324 -7.3831537 -11.240689) to (5.6324 7.3831537 11.240689) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.240689) to (5.6324 7.385 11.240689) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6324 -7.385 -11.2435) to (5.6324 7.385 11.2435) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193772 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027135154 estimated relative force accuracy = 8.1716711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4681317 -2.6142464 166901.91 204001.59 146733.08 1342.9013 -7.5388686 393.05329 -60.285955 164719.38 201333.92 144814.29 1325.3405 -7.4402848 387.91344 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189840 ave 189840 max 189840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189840 Ave neighs/atom = 539.31818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 170289.19596132237348 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6338081000000004295 5.6338081000000004295 y final -7.3868462500000005022 7.3868462500000005022 z final -11.246310875000000706 11.246310875000000706 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6338081 -7.385 -11.2435) to (5.6338081 7.385 11.2435) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.2435) to (5.6338081 7.3868463 11.2435) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6338081 -7.3868463 -11.246311) to (5.6338081 7.3868463 11.246311) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29477124 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021291124 estimated relative force accuracy = 6.4117587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.466031 -2.6150997 165064.03 202191.95 144963.69 1346.3528 -7.3622473 395.43084 -60.305632 162905.53 199547.94 143068.04 1328.7469 -7.2659732 390.2599 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189656 ave 189656 max 189656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189656 Ave neighs/atom = 538.79545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 168507.16780214163009 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6352161999999994535 5.6352161999999994535 y final -7.3886924999999994412 7.3886924999999994412 z final -11.249121749999998698 11.249121749999998698 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6352162 -7.3868463 -11.246311) to (5.6352162 7.3868463 11.246311) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.246311) to (5.6352162 7.3886925 11.246311) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6352162 -7.3886925 -11.249122) to (5.6352162 7.3886925 11.249122) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191185 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027173538 estimated relative force accuracy = 8.1832304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4639905 -2.6159443 163231.96 200388.11 143200.11 1349.5506 -7.193241 397.79308 -60.325109 161097.42 197767.69 141327.52 1331.9029 -7.0991769 392.59125 Loop time of 6.72e-07 on 1 procs for 0 steps with 352 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189512 ave 189512 max 189512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189512 Ave neighs/atom = 538.38636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 166730.87717438503751 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6366242999999993657 5.6366242999999993657 y final -7.3905387500000001566 7.3905387500000001566 z final -11.251932625000000243 11.251932625000000243 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6366243 -7.3886925 -11.249122) to (5.6366243 7.3886925 11.249122) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.249122) to (5.6366243 7.3905388 11.249122) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6366243 -7.3905388 -11.251933) to (5.6366243 7.3905388 11.251933) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189892 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027192747 estimated relative force accuracy = 8.189015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4620011 -2.6167807 161404.7 198590.11 141440.93 1352.8385 -7.0234081 400.17158 -60.344396 159294.05 195993.2 139591.34 1335.1477 -6.9315649 394.93864 Loop time of 7.11e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189382 ave 189382 max 189382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189382 Ave neighs/atom = 538.01705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 164959.53107474546414 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6380323999999992779 5.6380323999999992779 y final -7.3923849999999990956 7.3923849999999990956 z final -11.254743499999998235 11.254743499999998235 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6380324 -7.3905388 -11.251933) to (5.6380324 7.3905388 11.251933) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.251933) to (5.6380324 7.392385 11.251933) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6380324 -7.392385 -11.254743) to (5.6380324 7.392385 11.254743) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29473459 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021333834 estimated relative force accuracy = 6.4246206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4600605 -2.6176061 159583.36 196797.85 139687.06 1356.3206 -6.8384807 402.53294 -60.363431 157496.53 194224.38 137860.41 1338.5844 -6.7490557 397.26912 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189266 ave 189266 max 189266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189266 Ave neighs/atom = 537.6875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 163193.77356214931933 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6394404999999991901 5.6394404999999991901 y final -7.394231249999999811 7.394231249999999811 z final -11.257554374999998004 11.257554374999998004 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6394405 -7.392385 -11.254743) to (5.6394405 7.392385 11.254743) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.254743) to (5.6394405 7.3942312 11.254743) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6394405 -7.3942312 -11.257554) to (5.6394405 7.3942312 11.257554) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29472238 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021348088 estimated relative force accuracy = 6.4289132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.458175 -2.618425 157766.88 195011.2 137937.8 1359.4782 -6.6823044 404.88742 -60.382316 155703.81 192461.09 136134.02 1341.7006 -6.5949217 399.59281 Loop time of 7.81e-07 on 1 procs for 0 steps with 352 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189112 ave 189112 max 189112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189112 Ave neighs/atom = 537.25 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 161432.97467541956576 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6408485999999999905 5.6408485999999999905 y final -7.3960775000000005264 7.3960775000000005264 z final -11.260365249999999548 11.260365249999999548 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6408486 -7.3942312 -11.257554) to (5.6408486 7.3942312 11.257554) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.257554) to (5.6408486 7.3960775 11.257554) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6408486 -7.3960775 -11.260365) to (5.6408486 7.3960775 11.260365) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186013 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027250439 estimated relative force accuracy = 8.2063887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4563444 -2.619237 155955.11 193229.68 136193.68 1363.0969 -6.5053132 407.24226 -60.401039 153915.73 190702.87 134412.71 1345.272 -6.4202449 401.91686 Loop time of 8.62e-07 on 1 procs for 0 steps with 352 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188958 ave 188958 max 188958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188958 Ave neighs/atom = 536.8125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 159677.10319923210773 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6422566999999990145 5.6422566999999990145 y final -7.3979237499999994654 7.3979237499999994654 z final -11.26317612499999754 11.26317612499999754 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6422567 -7.3960775 -11.260365) to (5.6422567 7.3960775 11.260365) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.260365) to (5.6422567 7.3979237 11.260365) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6422567 -7.3979237 -11.263176) to (5.6422567 7.3979237 11.263176) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29469795 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021376622 estimated relative force accuracy = 6.4375061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4545605 -2.6200381 154148.87 191454.7 134453.93 1366.9168 -6.3336554 409.60271 -60.419515 152133.1 188951.1 132695.71 1349.042 -6.2508319 404.24644 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188826 ave 188826 max 188826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188826 Ave neighs/atom = 536.4375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 157926.63875458450639 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 -5.6436647999999998149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6436647999999998149 5.6436647999999998149 y final -7.3997700000000001808 7.3997700000000001808 z final -11.265986999999999085 11.265986999999999085 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6436648 -7.3979237 -11.263176) to (5.6436648 7.3979237 11.263176) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.263176) to (5.6436648 7.39977 11.263176) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6436648 -7.39977 -11.265987) to (5.6436648 7.39977 11.265987) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29468574 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021390902 estimated relative force accuracy = 6.4418066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4528299 -2.6208297 152347.94 189686.27 132719.65 1369.769 -6.1664649 411.94937 -60.437768 150355.73 187205.79 130984.11 1351.8569 -6.0858277 406.56242 Loop time of 7.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188730 ave 188730 max 188730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188730 Ave neighs/atom = 536.16477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 156181.87769904136076 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 -5.6450728999999997271 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6450728999999997271 5.6450728999999997271 y final -7.401616250000000008 7.401616250000000008 z final -11.26879787500000063 11.26879787500000063 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6450729 -7.39977 -11.265987) to (5.6450729 7.39977 11.265987) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.265987) to (5.6450729 7.4016163 11.265987) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.6450729 -7.4016163 -11.268798) to (5.6450729 7.4016163 11.268798) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29467353 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021405191 estimated relative force accuracy = 6.4461096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4511519 -2.6216149 150552 187922.11 130990.11 1373.6145 -5.9901622 414.2896 -60.455877 148583.28 185464.7 129277.19 1355.6521 -5.9118304 408.87205 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188620 ave 188620 max 188620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188620 Ave neighs/atom = 535.85227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 154441.72054150779149 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 -5.6464809999999996393 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6464809999999996393 5.6464809999999996393 y final -7.4034624999999998352 7.4034624999999998352 z final -11.271608749999998622 11.271608749999998622 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.646481 -7.4016163 -11.268798) to (5.646481 7.4016163 11.268798) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.268798) to (5.646481 7.4034625 11.268798) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.646481 -7.4034625 -11.271609) to (5.646481 7.4034625 11.271609) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29466132 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021419488 estimated relative force accuracy = 6.4504152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4495253 -2.6223878 148762.14 186163.71 129267.46 1377.2344 -5.8224894 416.62459 -60.4737 146816.82 183729.3 127577.07 1359.2247 -5.7463503 411.1765 Loop time of 7.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188506 ave 188506 max 188506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188506 Ave neighs/atom = 535.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 152707.72767415302224 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 -5.6478890999999995515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6478890999999995515 5.6478890999999995515 y final -7.4053087499999996624 7.4053087499999996624 z final -11.274419625000000167 11.274419625000000167 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6478891 -7.4034625 -11.271609) to (5.6478891 7.4034625 11.271609) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.271609) to (5.6478891 7.4053087 11.271609) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6478891 -7.4053087 -11.27442) to (5.6478891 7.4053087 11.27442) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464911 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021433794 estimated relative force accuracy = 6.4547235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4479497 -2.6231503 146978.5 184411.11 127550.11 1380.6773 -5.6594069 418.96403 -60.491283 145056.5 181999.61 125882.17 1362.6225 -5.5854003 413.48535 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188356 ave 188356 max 188356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188356 Ave neighs/atom = 535.10227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 150979.42685631918721 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 -5.6492971999999985755 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6492971999999985755 5.6492971999999985755 y final -7.4071549999999986014 7.4071549999999986014 z final -11.277230499999998159 11.277230499999998159 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6492972 -7.4053087 -11.27442) to (5.6492972 7.4053087 11.27442) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27442) to (5.6492972 7.407155 11.27442) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6492972 -7.407155 -11.27723) to (5.6492972 7.407155 11.27723) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463691 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021448109 estimated relative force accuracy = 6.4590344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4464237 -2.6239089 145197.93 182664.15 125835.54 1385.0053 -5.4776358 421.29849 -60.508777 143299.21 180275.5 124190.02 1366.894 -5.4060062 415.78929 Loop time of 7.02e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188192 ave 188192 max 188192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188192 Ave neighs/atom = 534.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 149254.90900971382507 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 -5.6507052999999993759 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6507052999999993759 5.6507052999999993759 y final -7.4090012499999993167 7.4090012499999993167 z final -11.280041374999999704 11.280041374999999704 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6507053 -7.407155 -11.27723) to (5.6507053 7.407155 11.27723) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.27723) to (5.6507053 7.4090012 11.27723) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6507053 -7.4090012 -11.280041) to (5.6507053 7.4090012 11.280041) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946247 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021462433 estimated relative force accuracy = 6.4633479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4449493 -2.6246616 143422.03 180921.79 124124.64 1388.7403 -5.2968336 423.6361 -60.526134 141546.54 178555.92 122501.5 1370.5801 -5.2275684 418.09632 Loop time of 7.02e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188046 ave 188046 max 188046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188046 Ave neighs/atom = 534.22159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 147534.65410146987415 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 -5.6521134000000001762 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6521134000000001762 5.6521134000000001762 y final -7.4108475000000000321 7.4108475000000000321 z final -11.282852249999999472 11.282852249999999472 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6521134 -7.4090012 -11.280041) to (5.6521134 7.4090012 11.280041) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.280041) to (5.6521134 7.4108475 11.280041) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6521134 -7.4108475 -11.282852) to (5.6521134 7.4108475 11.282852) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461249 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021476765 estimated relative force accuracy = 6.467664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4435264 -2.6254055 141651.48 179184.98 122418.49 1392.4649 -5.1360797 425.96913 -60.543289 139799.14 176841.83 120817.66 1374.256 -5.0689166 420.39884 Loop time of 8.42e-07 on 1 procs for 0 steps with 352 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187916 ave 187916 max 187916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187916 Ave neighs/atom = 533.85227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 145819.54210127159604 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 -5.6535214999999992003 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6535214999999992003 5.6535214999999992003 y final -7.4126937499999989711 7.4126937499999989711 z final -11.285663124999997464 11.285663124999997464 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6535215 -7.4108475 -11.282852) to (5.6535215 7.4108475 11.282852) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.282852) to (5.6535215 7.4126937 11.282852) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6535215 -7.4126937 -11.285663) to (5.6535215 7.4126937 11.285663) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174386 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027424111 estimated relative force accuracy = 8.2586896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4421552 -2.6261405 139885.79 177454.13 120717.86 1396.416 -4.9713255 428.29636 -60.560238 138056.55 175133.61 119139.26 1378.1554 -4.9063168 422.69565 Loop time of 7.11e-07 on 1 procs for 0 steps with 352 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187822 ave 187822 max 187822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187822 Ave neighs/atom = 533.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 144109.80529556810507 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 -5.6549296000000000006 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6549296000000000006 5.6549296000000000006 y final -7.4145399999999996865 7.4145399999999996865 z final -11.288473999999999009 11.288473999999999009 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6549296 -7.4126937 -11.285663) to (5.6549296 7.4126937 11.285663) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.285663) to (5.6549296 7.41454 11.285663) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6549296 -7.41454 -11.288474) to (5.6549296 7.41454 11.288474) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458808 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021505456 estimated relative force accuracy = 6.4763042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4408284 -2.6268679 138124.95 175728.21 119020.61 1400.2338 -4.78861 430.63157 -60.577013 136318.73 173430.26 117464.21 1381.9233 -4.7259907 425.00032 Loop time of 8.32e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187708 ave 187708 max 187708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187708 Ave neighs/atom = 533.26136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 142404.40032218201668 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 -5.6563376999999999128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6563376999999999128 5.6563376999999999128 y final -7.4163862500000004019 7.4163862500000004019 z final -11.291284875000000554 11.291284875000000554 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6563377 -7.41454 -11.288474) to (5.6563377 7.41454 11.288474) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.288474) to (5.6563377 7.4163863 11.288474) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6563377 -7.4163863 -11.291285) to (5.6563377 7.4163863 11.291285) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171804 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027462826 estimated relative force accuracy = 8.2703486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4395594 -2.6275834 136371.43 174007.83 117330.57 1404.2649 -4.6049232 432.94287 -60.593513 134588.14 171732.38 115796.27 1385.9017 -4.5447058 427.28139 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 atoms 511.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187608 ave 187608 max 187608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187608 Ave neighs/atom = 532.97727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 140705.59666457879939 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 -5.6577457999999989369 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6577457999999989369 5.6577457999999989369 y final -7.4182324999999993409 7.4182324999999993409 z final -11.294095749999998546 11.294095749999998546 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6577458 -7.4163863 -11.291285) to (5.6577458 7.4163863 11.291285) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.291285) to (5.6577458 7.4182325 11.291285) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6577458 -7.4182325 -11.294096) to (5.6577458 7.4182325 11.294096) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456368 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021534181 estimated relative force accuracy = 6.4849548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4383334 -2.6282924 134621.46 172293.22 115642.9 1407.814 -4.4388535 435.27279 -60.609863 132861.05 170040.18 114130.67 1389.4044 -4.3808078 429.58084 Loop time of 7.72e-07 on 1 procs for 0 steps with 352 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187488 ave 187488 max 187488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187488 Ave neighs/atom = 532.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 139010.63434907337069 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 -5.6591538999999997372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6591538999999997372 5.6591538999999997372 y final -7.4200787500000000563 7.4200787500000000563 z final -11.296906625000000091 11.296906625000000091 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6591539 -7.4182325 -11.294096) to (5.6591539 7.4182325 11.294096) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.294096) to (5.6591539 7.4200788 11.294096) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.6591539 -7.4200788 -11.296907) to (5.6591539 7.4200788 11.296907) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455147 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00021548557 estimated relative force accuracy = 6.489284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4371571 -2.6289943 132875.76 170583.53 113960.49 1411.8003 -4.2702553 437.60326 -60.626049 131138.17 168352.85 112470.26 1393.3386 -4.2144143 431.88084 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187386 ave 187386 max 187386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187386 Ave neighs/atom = 532.34659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 137320.42841840055189 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 -5.6605619999999987613 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.660562 -7.4200788 -11.296907) to (5.660562 7.4200788 11.296907) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.296907) to (5.660562 7.421925 11.296907) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167932 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027520982 estimated relative force accuracy = 8.287862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4360348 -2.6296883 131135.37 168879.02 112283.09 1415.5862 -4.1078145 439.92134 -60.642054 129420.55 166670.63 110814.8 1397.0749 -4.0540977 434.16861 Loop time of 7.31e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187280 ave 187280 max 187280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187280 Ave neighs/atom = 532.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 135635.32706792332465 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 135635.32706792332465 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 -5.6605619999999987613 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6605619999999987613 5.6605619999999987613 y final -7.4219249999999989953 7.4219249999999989953 z final -11.299717499999998083 11.299717499999998083 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) triclinic box = (-5.660562 -7.421925 -11.299717) to (5.660562 7.421925 11.299717) with tilt (0 0 0) # 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) = 0.29167932 grid = 18 24 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00027520982 estimated relative force accuracy = 8.287862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 30294 11664 Generated 36 of 36 mixed pair_coeff terms from 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) = 15.69 | 15.69 | 15.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -2.6296883 131135.37 168879.02 112283.09 1415.5862 -4.1078145 439.92134 -60.642054 129420.55 166670.63 110814.8 1397.0749 -4.0540977 434.16861 342 0 -2.6622914 -1442.5012 3796.8666 161.68665 784.55416 -33.901491 356.74753 -61.393897 -1423.638 3747.216 159.57231 774.29475 -33.45817 352.08244 Loop time of 3.19617 on 1 procs for 342 steps with 352 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -60.6420535286328 -61.3938974995467 -61.3938974995467 Force two-norm initial, final = 13201.45 233.31833 Force max component initial, final = 9231.4233 214.83119 Final line search alpha, max atom move = 5.6821504e-11 1.2207031e-08 Iterations, force evaluations = 342 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 46.02 Bond | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.67 Kspace | 0.64371 | 0.64371 | 0.64371 | 0.0 | 20.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00076178 | 0.00076178 | 0.00076178 | 0.0 | 0.02 Other | | 1.049 | | | 32.81 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187280 ave 187280 max 187280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187280 Ave neighs/atom = 532.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 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) = 0.29350664 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022756881 estimated relative force accuracy = 6.853167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 342 3.8093143 -2.6622908 -1442.1982 3797.1126 161.5376 784.58139 -33.904143 356.75322 -61.393885 -1423.339 3747.4588 159.42522 774.32163 -33.460787 352.08806 1000 0.0070585981 -2.729753 65025.629 21194.832 5707.2838 -378.07089 88.644176 650.74564 -62.949601 64175.307 20917.673 5632.6512 -373.12695 87.484999 642.23602 1739 0.0025914637 -2.7300835 65520.407 21574.339 5640.1084 -391.16956 475.96138 -269.87481 -62.957222 64663.614 21292.217 5566.3542 -386.05434 469.73736 -266.34573 Loop time of 7.48892 on 1 procs for 1397 steps with 352 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 = -61.3938848642222 -62.9572223187734 -62.9572223395886 Force two-norm initial, final = 922.92208 0.23020559 Force max component initial, final = 87.844875 0.059760574 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1397 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0067 | 5.0067 | 5.0067 | 0.0 | 66.85 Bond | 0.0654 | 0.0654 | 0.0654 | 0.0 | 0.87 Kspace | 2.354 | 2.354 | 2.354 | 0.0 | 31.43 Neigh | 0.011127 | 0.011127 | 0.011127 | 0.0 | 0.15 Comm | 0.03754 | 0.03754 | 0.03754 | 0.0 | 0.50 Output | 9.7394e-05 | 9.7394e-05 | 9.7394e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01406 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175124 ave 175124 max 175124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175124 Ave neighs/atom = 497.51136 Ave special neighs/atom = 3.9090909 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 -5.7622082916723282864 variable xhi_orig string $(xhi) variable xhi_orig string 5.7622082916723282864 variable ylo_orig string $(ylo) variable ylo_orig string -7.6722877668126550077 variable yhi_orig string $(yhi) variable yhi_orig string 7.6722877668126550077 variable zlo_orig string $(zlo) variable zlo_orig string -11.489925382030726553 variable zhi_orig string $(zhi) variable zhi_orig string 11.489925382030726553 variable xy_orig string $(xy) variable xy_orig string 0.0092821778929925505275 variable xz_orig string $(xz) variable xz_orig string -0.00013976395870539870189 variable yz_orig string $(yz) variable yz_orig string 0.0039876227959289830063 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 7.6339263279785916083 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 7.6339263279785916083 z final -11.432475755120572458 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 7.6339263279785916083 z final -11.432475755120572458 11.432475755120572458 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 7.6339263279785916083 z final -11.432475755120572458 11.432475755120572458 xy final 0.0092357670035275885728 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 7.6339263279785916083 z final -11.432475755120572458 11.432475755120572458 xy final 0.0092357670035275885728 xz final -0.00013906513891187170838 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333972502139669558 5.7333972502139669558 y final -7.6339263279785916083 7.6339263279785916083 z final -11.432475755120572458 11.432475755120572458 xy final 0.0092357670035275885728 xz final -0.00013906513891187170838 yz final 0.003967684681949338113 remap Changing box ... triclinic box = (-5.7333973 -7.6722878 -11.489925) to (5.7333973 7.6722878 11.489925) with tilt (0.0092821779 -0.00013976396 0.0039876228) triclinic box = (-5.7333973 -7.6339263 -11.489925) to (5.7333973 7.6339263 11.489925) with tilt (0.0092821779 -0.00013976396 0.0039876228) triclinic box = (-5.7333973 -7.6339263 -11.432476) to (5.7333973 7.6339263 11.432476) with tilt (0.0092821779 -0.00013976396 0.0039876228) triclinic box = (-5.7333973 -7.6339263 -11.432476) to (5.7333973 7.6339263 11.432476) with tilt (0.009235767 -0.00013976396 0.0039876228) triclinic box = (-5.7333973 -7.6339263 -11.432476) to (5.7333973 7.6339263 11.432476) with tilt (0.009235767 -0.00013906514 0.0039876228) triclinic box = (-5.7333973 -7.6339263 -11.432476) to (5.7333973 7.6339263 11.432476) with tilt (0.009235767 -0.00013906514 0.0039676847) 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) = 0.29375549 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022449266 estimated relative force accuracy = 6.7605299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.30854026 -2.7255458 90666.046 45584.772 27918.543 -711.7158 415.48284 -89.852233 -62.85258 89480.431 44988.672 27553.459 -702.40888 410.04968 -88.677259 Loop time of 9.82e-07 on 1 procs for 0 steps with 352 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177664 ave 177664 max 177664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177664 Ave neighs/atom = 504.72727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54007.520645162789151 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 7.6358443999202947339 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 7.6358443999202947339 z final -11.435348236466079896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 7.6358443999202947339 z final -11.435348236466079896 11.435348236466079896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 7.6358443999202947339 z final -11.435348236466079896 11.435348236466079896 xy final 0.0092380875480008364103 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 7.6358443999202947339 z final -11.435348236466079896 11.435348236466079896 xy final 0.0092380875480008364103 xz final -0.00013910007990154804451 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7348378022868846671 5.7348378022868846671 y final -7.6358443999202947339 7.6358443999202947339 z final -11.435348236466079896 11.435348236466079896 xy final 0.0092380875480008364103 xz final -0.00013910007990154804451 yz final 0.0039686815876483205745 remap Changing box ... triclinic box = (-5.7348378 -7.6339263 -11.432476) to (5.7348378 7.6339263 11.432476) with tilt (0.009235767 -0.00013906514 0.0039676847) triclinic box = (-5.7348378 -7.6358444 -11.432476) to (5.7348378 7.6358444 11.432476) with tilt (0.009235767 -0.00013906514 0.0039676847) triclinic box = (-5.7348378 -7.6358444 -11.435348) to (5.7348378 7.6358444 11.435348) with tilt (0.009235767 -0.00013906514 0.0039676847) triclinic box = (-5.7348378 -7.6358444 -11.435348) to (5.7348378 7.6358444 11.435348) with tilt (0.0092380875 -0.00013906514 0.0039676847) triclinic box = (-5.7348378 -7.6358444 -11.435348) to (5.7348378 7.6358444 11.435348) with tilt (0.0092380875 -0.00013910008 0.0039676847) triclinic box = (-5.7348378 -7.6358444 -11.435348) to (5.7348378 7.6358444 11.435348) with tilt (0.0092380875 -0.00013910008 0.0039686816) 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) = 0.29374304 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002246456 estimated relative force accuracy = 6.7651356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.29310478 -2.7258327 89378.388 44352.751 26781.061 -695.40624 418.5269 -99.038029 -62.859195 88209.61 43772.762 26430.852 -686.3126 413.05394 -97.742935 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177506 ave 177506 max 177506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177506 Ave neighs/atom = 504.27841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 52804.408045153846615 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 7.6377624718619987476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 7.6377624718619987476 z final -11.438220717811589111 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 7.6377624718619987476 z final -11.438220717811589111 11.438220717811589111 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 7.6377624718619987476 z final -11.438220717811589111 11.438220717811589111 xy final 0.0092404080924740842479 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 7.6377624718619987476 z final -11.438220717811589111 11.438220717811589111 xy final 0.0092404080924740842479 xz final -0.00013913502089122440773 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362783543598032665 5.7362783543598032665 y final -7.6377624718619987476 7.6377624718619987476 z final -11.438220717811589111 11.438220717811589111 xy final 0.0092404080924740842479 xz final -0.00013913502089122440773 yz final 0.003969678493347303036 remap Changing box ... triclinic box = (-5.7362784 -7.6358444 -11.435348) to (5.7362784 7.6358444 11.435348) with tilt (0.0092380875 -0.00013910008 0.0039686816) triclinic box = (-5.7362784 -7.6377625 -11.435348) to (5.7362784 7.6377625 11.435348) with tilt (0.0092380875 -0.00013910008 0.0039686816) triclinic box = (-5.7362784 -7.6377625 -11.438221) to (5.7362784 7.6377625 11.438221) with tilt (0.0092380875 -0.00013910008 0.0039686816) triclinic box = (-5.7362784 -7.6377625 -11.438221) to (5.7362784 7.6377625 11.438221) with tilt (0.0092404081 -0.00013910008 0.0039686816) triclinic box = (-5.7362784 -7.6377625 -11.438221) to (5.7362784 7.6377625 11.438221) with tilt (0.0092404081 -0.00013913502 0.0039686816) triclinic box = (-5.7362784 -7.6377625 -11.438221) to (5.7362784 7.6377625 11.438221) with tilt (0.0092404081 -0.00013913502 0.0039696785) 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) = 0.29373059 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022479863 estimated relative force accuracy = 6.769744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.27767085 -2.726113 88094.043 43124.204 25646.177 -679.21591 421.38154 -108.06132 -62.86566 86942.06 42560.28 25310.808 -670.33399 415.87125 -106.64824 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177364 ave 177364 max 177364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177364 Ave neighs/atom = 503.875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 51604.383142509432219 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 7.639680543803700985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 7.639680543803700985 z final -11.441093199157096549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 7.639680543803700985 z final -11.441093199157096549 11.441093199157096549 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 7.639680543803700985 z final -11.441093199157096549 11.441093199157096549 xy final 0.0092427286369473320854 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 7.639680543803700985 z final -11.441093199157096549 11.441093199157096549 xy final 0.0092427286369473320854 xz final -0.00013916996188090077096 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7377189064327209778 5.7377189064327209778 y final -7.639680543803700985 7.639680543803700985 z final -11.441093199157096549 11.441093199157096549 xy final 0.0092427286369473320854 xz final -0.00013916996188090077096 yz final 0.0039706753990462846302 remap Changing box ... triclinic box = (-5.7377189 -7.6377625 -11.438221) to (5.7377189 7.6377625 11.438221) with tilt (0.0092404081 -0.00013913502 0.0039696785) triclinic box = (-5.7377189 -7.6396805 -11.438221) to (5.7377189 7.6396805 11.438221) with tilt (0.0092404081 -0.00013913502 0.0039696785) triclinic box = (-5.7377189 -7.6396805 -11.441093) to (5.7377189 7.6396805 11.441093) with tilt (0.0092404081 -0.00013913502 0.0039696785) triclinic box = (-5.7377189 -7.6396805 -11.441093) to (5.7377189 7.6396805 11.441093) with tilt (0.0092427286 -0.00013913502 0.0039696785) triclinic box = (-5.7377189 -7.6396805 -11.441093) to (5.7377189 7.6396805 11.441093) with tilt (0.0092427286 -0.00013916996 0.0039696785) triclinic box = (-5.7377189 -7.6396805 -11.441093) to (5.7377189 7.6396805 11.441093) with tilt (0.0092427286 -0.00013916996 0.0039706754) 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) = 0.29371814 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022495175 estimated relative force accuracy = 6.7743552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.26223853 -2.726386 86813.28 41899.134 24514.139 -662.88982 424.19963 -117.16839 -62.871956 85678.046 41351.23 24193.574 -654.22139 418.65249 -115.63621 Loop time of 8.51e-07 on 1 procs for 0 steps with 352 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177218 ave 177218 max 177218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177218 Ave neighs/atom = 503.46023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 50407.616569790727226 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 7.6415986157454041106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 7.6415986157454041106 z final -11.443965680502603988 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 7.6415986157454041106 z final -11.443965680502603988 11.443965680502603988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 7.6415986157454041106 z final -11.443965680502603988 11.443965680502603988 xy final 0.0092450491814205799229 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 7.6415986157454041106 z final -11.443965680502603988 11.443965680502603988 xy final 0.0092450491814205799229 xz final -0.00013920490287057710709 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.739159458505638689 5.739159458505638689 y final -7.6415986157454041106 7.6415986157454041106 z final -11.443965680502603988 11.443965680502603988 xy final 0.0092450491814205799229 xz final -0.00013920490287057710709 yz final 0.0039716723047452670917 remap Changing box ... triclinic box = (-5.7391595 -7.6396805 -11.441093) to (5.7391595 7.6396805 11.441093) with tilt (0.0092427286 -0.00013916996 0.0039706754) triclinic box = (-5.7391595 -7.6415986 -11.441093) to (5.7391595 7.6415986 11.441093) with tilt (0.0092427286 -0.00013916996 0.0039706754) triclinic box = (-5.7391595 -7.6415986 -11.443966) to (5.7391595 7.6415986 11.443966) with tilt (0.0092427286 -0.00013916996 0.0039706754) triclinic box = (-5.7391595 -7.6415986 -11.443966) to (5.7391595 7.6415986 11.443966) with tilt (0.0092450492 -0.00013916996 0.0039706754) triclinic box = (-5.7391595 -7.6415986 -11.443966) to (5.7391595 7.6415986 11.443966) with tilt (0.0092450492 -0.0001392049 0.0039706754) triclinic box = (-5.7391595 -7.6415986 -11.443966) to (5.7391595 7.6415986 11.443966) with tilt (0.0092450492 -0.0001392049 0.0039716723) 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) = 0.29370569 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022510497 estimated relative force accuracy = 6.7789692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.24680694 -2.7266545 85535.515 40677.365 23383.634 -646.63976 427.51737 -126.18095 -62.878148 84416.99 40145.438 23077.852 -638.18383 421.92684 -124.53092 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177066 ave 177066 max 177066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177066 Ave neighs/atom = 503.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 49213.42663570138393 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 7.6435166876871072361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 7.6435166876871072361 z final -11.446838161848111426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 7.6435166876871072361 z final -11.446838161848111426 11.446838161848111426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 7.6435166876871072361 z final -11.446838161848111426 11.446838161848111426 xy final 0.0092473697258938277604 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 7.6435166876871072361 z final -11.446838161848111426 11.446838161848111426 xy final 0.0092473697258938277604 xz final -0.00013923984386025344321 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7406000105785572885 5.7406000105785572885 y final -7.6435166876871072361 7.6435166876871072361 z final -11.446838161848111426 11.446838161848111426 xy final 0.0092473697258938277604 xz final -0.00013923984386025344321 yz final 0.0039726692104442495532 remap Changing box ... triclinic box = (-5.7406 -7.6415986 -11.443966) to (5.7406 7.6415986 11.443966) with tilt (0.0092450492 -0.0001392049 0.0039716723) triclinic box = (-5.7406 -7.6435167 -11.443966) to (5.7406 7.6435167 11.443966) with tilt (0.0092450492 -0.0001392049 0.0039716723) triclinic box = (-5.7406 -7.6435167 -11.446838) to (5.7406 7.6435167 11.446838) with tilt (0.0092450492 -0.0001392049 0.0039716723) triclinic box = (-5.7406 -7.6435167 -11.446838) to (5.7406 7.6435167 11.446838) with tilt (0.0092473697 -0.0001392049 0.0039716723) triclinic box = (-5.7406 -7.6435167 -11.446838) to (5.7406 7.6435167 11.446838) with tilt (0.0092473697 -0.00013923984 0.0039716723) triclinic box = (-5.7406 -7.6435167 -11.446838) to (5.7406 7.6435167 11.446838) with tilt (0.0092473697 -0.00013923984 0.0039726692) 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) = 0.29369324 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022525827 estimated relative force accuracy = 6.7835859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.23137774 -2.7269152 84261.051 39459.136 22256.458 -630.64432 430.7357 -135.32369 -62.884159 83159.192 38943.139 21965.417 -622.39755 425.10309 -133.5541 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 1331.1% 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 | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176962 ave 176962 max 176962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176962 Ave neighs/atom = 502.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 48022.58261514743208 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 7.6454347596288112499 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 7.6454347596288112499 z final -11.449710643193618864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 7.6454347596288112499 z final -11.449710643193618864 11.449710643193618864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 7.6454347596288112499 z final -11.449710643193618864 11.449710643193618864 xy final 0.0092496902703670773327 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 7.6454347596288112499 z final -11.449710643193618864 11.449710643193618864 xy final 0.0092496902703670773327 xz final -0.00013927478484992980644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7420405626514749997 5.7420405626514749997 y final -7.6454347596288112499 7.6454347596288112499 z final -11.449710643193618864 11.449710643193618864 xy final 0.0092496902703670773327 xz final -0.00013927478484992980644 yz final 0.0039736661161432320147 remap Changing box ... triclinic box = (-5.7420406 -7.6435167 -11.446838) to (5.7420406 7.6435167 11.446838) with tilt (0.0092473697 -0.00013923984 0.0039726692) triclinic box = (-5.7420406 -7.6454348 -11.446838) to (5.7420406 7.6454348 11.446838) with tilt (0.0092473697 -0.00013923984 0.0039726692) triclinic box = (-5.7420406 -7.6454348 -11.449711) to (5.7420406 7.6454348 11.449711) with tilt (0.0092473697 -0.00013923984 0.0039726692) triclinic box = (-5.7420406 -7.6454348 -11.449711) to (5.7420406 7.6454348 11.449711) with tilt (0.0092496903 -0.00013923984 0.0039726692) triclinic box = (-5.7420406 -7.6454348 -11.449711) to (5.7420406 7.6454348 11.449711) with tilt (0.0092496903 -0.00013927478 0.0039726692) triclinic box = (-5.7420406 -7.6454348 -11.449711) to (5.7420406 7.6454348 11.449711) with tilt (0.0092496903 -0.00013927478 0.0039736661) 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) = 0.29368079 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022541167 estimated relative force accuracy = 6.7882053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.21595013 -2.7271694 82989.637 38244.17 21132.119 -614.4622 433.88418 -144.33814 -62.890021 81904.404 37744.061 20855.78 -606.42704 428.21039 -142.45066 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176814 ave 176814 max 176814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176814 Ave neighs/atom = 502.3125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 46834.748338900724775 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 7.6473528315705143754 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 7.6473528315705143754 z final -11.452583124539126302 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 7.6473528315705143754 z final -11.452583124539126302 11.452583124539126302 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 7.6473528315705143754 z final -11.452583124539126302 11.452583124539126302 xy final 0.0092520108148403251702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 7.6473528315705143754 z final -11.452583124539126302 11.452583124539126302 xy final 0.0092520108148403251702 xz final -0.00013930972583960616966 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7434811147243935991 5.7434811147243935991 y final -7.6473528315705143754 7.6473528315705143754 z final -11.452583124539126302 11.452583124539126302 xy final 0.0092520108148403251702 xz final -0.00013930972583960616966 yz final 0.0039746630218422136088 remap Changing box ... triclinic box = (-5.7434811 -7.6454348 -11.449711) to (5.7434811 7.6454348 11.449711) with tilt (0.0092496903 -0.00013927478 0.0039736661) triclinic box = (-5.7434811 -7.6473528 -11.449711) to (5.7434811 7.6473528 11.449711) with tilt (0.0092496903 -0.00013927478 0.0039736661) triclinic box = (-5.7434811 -7.6473528 -11.452583) to (5.7434811 7.6473528 11.452583) with tilt (0.0092496903 -0.00013927478 0.0039736661) triclinic box = (-5.7434811 -7.6473528 -11.452583) to (5.7434811 7.6473528 11.452583) with tilt (0.0092520108 -0.00013927478 0.0039736661) triclinic box = (-5.7434811 -7.6473528 -11.452583) to (5.7434811 7.6473528 11.452583) with tilt (0.0092520108 -0.00013930973 0.0039736661) triclinic box = (-5.7434811 -7.6473528 -11.452583) to (5.7434811 7.6473528 11.452583) with tilt (0.0092520108 -0.00013930973 0.003974663) 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) = 0.29366835 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022556515 estimated relative force accuracy = 6.7928276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 1739 0.20052377 -2.7274181 81721.31 37032.54 20009.747 -598.40859 437.0675 -153.48111 -62.895756 80652.663 36548.275 19748.085 -590.58336 431.35208 -151.47407 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176668 ave 176668 max 176668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176668 Ave neighs/atom = 501.89773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 45649.674175007705344 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 7.6492709035122166128 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 7.6492709035122166128 z final -11.455455605884633741 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 7.6492709035122166128 z final -11.455455605884633741 11.455455605884633741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 7.6492709035122166128 z final -11.455455605884633741 11.455455605884633741 xy final 0.0092543313593135730077 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 7.6492709035122166128 z final -11.455455605884633741 11.455455605884633741 xy final 0.0092543313593135730077 xz final -0.00013934466682928250579 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7449216667973113104 5.7449216667973113104 y final -7.6492709035122166128 7.6492709035122166128 z final -11.455455605884633741 11.455455605884633741 xy final 0.0092543313593135730077 xz final -0.00013934466682928250579 yz final 0.0039756599275411960703 remap Changing box ... triclinic box = (-5.7449217 -7.6473528 -11.452583) to (5.7449217 7.6473528 11.452583) with tilt (0.0092520108 -0.00013930973 0.003974663) triclinic box = (-5.7449217 -7.6492709 -11.452583) to (5.7449217 7.6492709 11.452583) with tilt (0.0092520108 -0.00013930973 0.003974663) triclinic box = (-5.7449217 -7.6492709 -11.455456) to (5.7449217 7.6492709 11.455456) with tilt (0.0092520108 -0.00013930973 0.003974663) triclinic box = (-5.7449217 -7.6492709 -11.455456) to (5.7449217 7.6492709 11.455456) with tilt (0.0092543314 -0.00013930973 0.003974663) triclinic box = (-5.7449217 -7.6492709 -11.455456) to (5.7449217 7.6492709 11.455456) with tilt (0.0092543314 -0.00013934467 0.003974663) triclinic box = (-5.7449217 -7.6492709 -11.455456) to (5.7449217 7.6492709 11.455456) with tilt (0.0092543314 -0.00013934467 0.0039756599) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2936559 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022571873 estimated relative force accuracy = 6.7974525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.18509842 -2.7276614 80455.977 35823.878 18889.542 -582.34412 440.268 -162.5817 -62.901366 79403.876 35355.418 18642.528 -574.72896 434.51074 -160.45566 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176550 ave 176550 max 176550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176550 Ave neighs/atom = 501.5625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 44467.274095655127894 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 7.6511889754539197384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 7.6511889754539197384 z final -11.458328087230141179 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 7.6511889754539197384 z final -11.458328087230141179 11.458328087230141179 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 7.6511889754539197384 z final -11.458328087230141179 11.458328087230141179 xy final 0.0092566519037868208453 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 7.6511889754539197384 z final -11.458328087230141179 11.458328087230141179 xy final 0.0092566519037868208453 xz final -0.00013937960781895884191 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7463622188702290217 5.7463622188702290217 y final -7.6511889754539197384 7.6511889754539197384 z final -11.458328087230141179 11.458328087230141179 xy final 0.0092566519037868208453 xz final -0.00013937960781895884191 yz final 0.0039766568332401785318 remap Changing box ... triclinic box = (-5.7463622 -7.6492709 -11.455456) to (5.7463622 7.6492709 11.455456) with tilt (0.0092543314 -0.00013934467 0.0039756599) triclinic box = (-5.7463622 -7.651189 -11.455456) to (5.7463622 7.651189 11.455456) with tilt (0.0092543314 -0.00013934467 0.0039756599) triclinic box = (-5.7463622 -7.651189 -11.458328) to (5.7463622 7.651189 11.458328) with tilt (0.0092543314 -0.00013934467 0.0039756599) triclinic box = (-5.7463622 -7.651189 -11.458328) to (5.7463622 7.651189 11.458328) with tilt (0.0092566519 -0.00013934467 0.0039756599) triclinic box = (-5.7463622 -7.651189 -11.458328) to (5.7463622 7.651189 11.458328) with tilt (0.0092566519 -0.00013937961 0.0039756599) triclinic box = (-5.7463622 -7.651189 -11.458328) to (5.7463622 7.651189 11.458328) with tilt (0.0092566519 -0.00013937961 0.0039766568) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29364346 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002258724 estimated relative force accuracy = 6.8020803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.16967296 -2.7278982 79194.006 34618.91 17771.455 -566.22712 443.19049 -171.7637 -62.906827 78158.407 34166.208 17539.062 -558.82272 437.39501 -169.51759 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176448 ave 176448 max 176448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176448 Ave neighs/atom = 501.27273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 43287.892496392967587 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 7.6531070473956237521 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 7.6531070473956237521 z final -11.461200568575650394 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 7.6531070473956237521 z final -11.461200568575650394 11.461200568575650394 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 7.6531070473956237521 z final -11.461200568575650394 11.461200568575650394 xy final 0.0092589724482600704175 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 7.6531070473956237521 z final -11.461200568575650394 11.461200568575650394 xy final 0.0092589724482600704175 xz final -0.00013941454880863520514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7478027709431476211 5.7478027709431476211 y final -7.6531070473956237521 7.6531070473956237521 z final -11.461200568575650394 11.461200568575650394 xy final 0.0092589724482600704175 xz final -0.00013941454880863520514 yz final 0.0039776537389391609933 remap Changing box ... triclinic box = (-5.7478028 -7.651189 -11.458328) to (5.7478028 7.651189 11.458328) with tilt (0.0092566519 -0.00013937961 0.0039766568) triclinic box = (-5.7478028 -7.653107 -11.458328) to (5.7478028 7.653107 11.458328) with tilt (0.0092566519 -0.00013937961 0.0039766568) triclinic box = (-5.7478028 -7.653107 -11.461201) to (5.7478028 7.653107 11.461201) with tilt (0.0092566519 -0.00013937961 0.0039766568) triclinic box = (-5.7478028 -7.653107 -11.461201) to (5.7478028 7.653107 11.461201) with tilt (0.0092589724 -0.00013937961 0.0039766568) triclinic box = (-5.7478028 -7.653107 -11.461201) to (5.7478028 7.653107 11.461201) with tilt (0.0092589724 -0.00013941455 0.0039766568) triclinic box = (-5.7478028 -7.653107 -11.461201) to (5.7478028 7.653107 11.461201) with tilt (0.0092589724 -0.00013941455 0.0039776537) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29363101 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022602616 estimated relative force accuracy = 6.8067107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.15425148 -2.7281283 77935.135 33417.049 16656.337 -550.15001 445.97289 -180.71346 -62.912134 76915.998 32980.063 16438.527 -542.95585 440.14102 -178.35031 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176342 ave 176342 max 176342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176342 Ave neighs/atom = 500.97159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 42111.529176233671024 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 7.6550251193373268777 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 7.6550251193373268777 z final -11.464073049921157832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 7.6550251193373268777 z final -11.464073049921157832 11.464073049921157832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 7.6550251193373268777 z final -11.464073049921157832 11.464073049921157832 xy final 0.009261292992733318255 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 7.6550251193373268777 z final -11.464073049921157832 11.464073049921157832 xy final 0.009261292992733318255 xz final -0.00013944948979831156837 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7492433230160653324 5.7492433230160653324 y final -7.6550251193373268777 7.6550251193373268777 z final -11.464073049921157832 11.464073049921157832 xy final 0.009261292992733318255 xz final -0.00013944948979831156837 yz final 0.0039786506446381425875 remap Changing box ... triclinic box = (-5.7492433 -7.653107 -11.461201) to (5.7492433 7.653107 11.461201) with tilt (0.0092589724 -0.00013941455 0.0039776537) triclinic box = (-5.7492433 -7.6550251 -11.461201) to (5.7492433 7.6550251 11.461201) with tilt (0.0092589724 -0.00013941455 0.0039776537) triclinic box = (-5.7492433 -7.6550251 -11.464073) to (5.7492433 7.6550251 11.464073) with tilt (0.0092589724 -0.00013941455 0.0039776537) triclinic box = (-5.7492433 -7.6550251 -11.464073) to (5.7492433 7.6550251 11.464073) with tilt (0.009261293 -0.00013941455 0.0039776537) triclinic box = (-5.7492433 -7.6550251 -11.464073) to (5.7492433 7.6550251 11.464073) with tilt (0.009261293 -0.00013944949 0.0039776537) triclinic box = (-5.7492433 -7.6550251 -11.464073) to (5.7492433 7.6550251 11.464073) with tilt (0.009261293 -0.00013944949 0.0039786506) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29361857 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022618001 estimated relative force accuracy = 6.811344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.13883091 -2.7283512 76679.755 32218.177 15544.465 -534.15041 448.65996 -189.5483 -62.917274 75677.034 31796.869 15341.194 -527.16546 442.79295 -187.06962 Loop time of 6.42e-07 on 1 procs for 0 steps with 352 atoms 623.1% 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 | | 6.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176224 ave 176224 max 176224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176224 Ave neighs/atom = 500.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 40938.365702241098916 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 7.6569431912790300032 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 7.6569431912790300032 z final -11.46694553126666527 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 7.6569431912790300032 z final -11.46694553126666527 11.46694553126666527 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 7.6569431912790300032 z final -11.46694553126666527 11.46694553126666527 xy final 0.0092636135372065660926 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 7.6569431912790300032 z final -11.46694553126666527 11.46694553126666527 xy final 0.0092636135372065660926 xz final -0.00013948443078798790449 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7506838750889839318 5.7506838750889839318 y final -7.6569431912790300032 7.6569431912790300032 z final -11.46694553126666527 11.46694553126666527 xy final 0.0092636135372065660926 xz final -0.00013948443078798790449 yz final 0.003979647550337125049 remap Changing box ... triclinic box = (-5.7506839 -7.6550251 -11.464073) to (5.7506839 7.6550251 11.464073) with tilt (0.009261293 -0.00013944949 0.0039786506) triclinic box = (-5.7506839 -7.6569432 -11.464073) to (5.7506839 7.6569432 11.464073) with tilt (0.009261293 -0.00013944949 0.0039786506) triclinic box = (-5.7506839 -7.6569432 -11.466946) to (5.7506839 7.6569432 11.466946) with tilt (0.009261293 -0.00013944949 0.0039786506) triclinic box = (-5.7506839 -7.6569432 -11.466946) to (5.7506839 7.6569432 11.466946) with tilt (0.0092636135 -0.00013944949 0.0039786506) triclinic box = (-5.7506839 -7.6569432 -11.466946) to (5.7506839 7.6569432 11.466946) with tilt (0.0092636135 -0.00013948443 0.0039786506) triclinic box = (-5.7506839 -7.6569432 -11.466946) to (5.7506839 7.6569432 11.466946) with tilt (0.0092636135 -0.00013948443 0.0039796476) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29360613 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022633396 estimated relative force accuracy = 6.8159799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.12341158 -2.7285701 75427.026 31022.571 14433.624 -518.2795 451.69216 -198.66213 -62.922321 74440.687 30616.897 14244.879 -511.5021 445.7855 -196.06428 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 654.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176108 ave 176108 max 176108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176108 Ave neighs/atom = 500.30682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 39767.487681532700663 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 7.6588612632207322406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 7.6588612632207322406 z final -11.469818012612172708 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 7.6588612632207322406 z final -11.469818012612172708 11.469818012612172708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 7.6588612632207322406 z final -11.469818012612172708 11.469818012612172708 xy final 0.0092659340816798139301 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 7.6588612632207322406 z final -11.469818012612172708 11.469818012612172708 xy final 0.0092659340816798139301 xz final -0.00013951937177766424061 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.752124427161901643 5.752124427161901643 y final -7.6588612632207322406 7.6588612632207322406 z final -11.469818012612172708 11.469818012612172708 xy final 0.0092659340816798139301 xz final -0.00013951937177766424061 yz final 0.0039806444560361075105 remap Changing box ... triclinic box = (-5.7521244 -7.6569432 -11.466946) to (5.7521244 7.6569432 11.466946) with tilt (0.0092636135 -0.00013948443 0.0039796476) triclinic box = (-5.7521244 -7.6588613 -11.466946) to (5.7521244 7.6588613 11.466946) with tilt (0.0092636135 -0.00013948443 0.0039796476) triclinic box = (-5.7521244 -7.6588613 -11.469818) to (5.7521244 7.6588613 11.469818) with tilt (0.0092636135 -0.00013948443 0.0039796476) triclinic box = (-5.7521244 -7.6588613 -11.469818) to (5.7521244 7.6588613 11.469818) with tilt (0.0092659341 -0.00013948443 0.0039796476) triclinic box = (-5.7521244 -7.6588613 -11.469818) to (5.7521244 7.6588613 11.469818) with tilt (0.0092659341 -0.00013951937 0.0039796476) triclinic box = (-5.7521244 -7.6588613 -11.469818) to (5.7521244 7.6588613 11.469818) with tilt (0.0092659341 -0.00013951937 0.0039806445) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29359369 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648799 estimated relative force accuracy = 6.8206187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.10799237 -2.7287817 74177.797 29830.36 13325.529 -502.31117 454.71829 -207.77254 -62.927202 73207.793 29440.277 13151.275 -495.74258 448.77206 -205.05555 Loop time of 8.51e-07 on 1 procs for 0 steps with 352 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175970 ave 175970 max 175970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175970 Ave neighs/atom = 499.91477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38599.781669767828134 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 7.6607793351624362543 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 7.6607793351624362543 z final -11.472690493957681923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 7.6607793351624362543 z final -11.472690493957681923 11.472690493957681923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 7.6607793351624362543 z final -11.472690493957681923 11.472690493957681923 xy final 0.0092682546261530617676 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 7.6607793351624362543 z final -11.472690493957681923 11.472690493957681923 xy final 0.0092682546261530617676 xz final -0.00013955431276734060384 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7535649792348202425 5.7535649792348202425 y final -7.6607793351624362543 7.6607793351624362543 z final -11.472690493957681923 11.472690493957681923 xy final 0.0092682546261530617676 xz final -0.00013955431276734060384 yz final 0.003981641361735089972 remap Changing box ... triclinic box = (-5.753565 -7.6588613 -11.469818) to (5.753565 7.6588613 11.469818) with tilt (0.0092659341 -0.00013951937 0.0039806445) triclinic box = (-5.753565 -7.6607793 -11.469818) to (5.753565 7.6607793 11.469818) with tilt (0.0092659341 -0.00013951937 0.0039806445) triclinic box = (-5.753565 -7.6607793 -11.47269) to (5.753565 7.6607793 11.47269) with tilt (0.0092659341 -0.00013951937 0.0039806445) triclinic box = (-5.753565 -7.6607793 -11.47269) to (5.753565 7.6607793 11.47269) with tilt (0.0092682546 -0.00013951937 0.0039806445) triclinic box = (-5.753565 -7.6607793 -11.47269) to (5.753565 7.6607793 11.47269) with tilt (0.0092682546 -0.00013955431 0.0039806445) triclinic box = (-5.753565 -7.6607793 -11.47269) to (5.753565 7.6607793 11.47269) with tilt (0.0092682546 -0.00013955431 0.0039816414) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29358125 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022664212 estimated relative force accuracy = 6.8252602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.092576767 -2.7289868 72931.937 28641.318 12219.97 -486.28886 458.09445 -216.58587 -62.93193 71978.225 28266.783 12060.173 -479.92979 452.10407 -213.75364 Loop time of 9.82e-07 on 1 procs for 0 steps with 352 atoms 509.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175866 ave 175866 max 175866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175866 Ave neighs/atom = 499.61932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 37435.060441800989793 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 7.6626974071041393799 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 7.6626974071041393799 z final -11.475562975303187585 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 7.6626974071041393799 z final -11.475562975303187585 11.475562975303187585 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 7.6626974071041393799 z final -11.475562975303187585 11.475562975303187585 xy final 0.0092705751706263096051 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 7.6626974071041393799 z final -11.475562975303187585 11.475562975303187585 xy final 0.0092705751706263096051 xz final -0.00013958925375701696707 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7550055313077379537 5.7550055313077379537 y final -7.6626974071041393799 7.6626974071041393799 z final -11.475562975303187585 11.475562975303187585 xy final 0.0092705751706263096051 xz final -0.00013958925375701696707 yz final 0.0039826382674340715662 remap Changing box ... triclinic box = (-5.7550055 -7.6607793 -11.47269) to (5.7550055 7.6607793 11.47269) with tilt (0.0092682546 -0.00013955431 0.0039816414) triclinic box = (-5.7550055 -7.6626974 -11.47269) to (5.7550055 7.6626974 11.47269) with tilt (0.0092682546 -0.00013955431 0.0039816414) triclinic box = (-5.7550055 -7.6626974 -11.475563) to (5.7550055 7.6626974 11.475563) with tilt (0.0092682546 -0.00013955431 0.0039816414) triclinic box = (-5.7550055 -7.6626974 -11.475563) to (5.7550055 7.6626974 11.475563) with tilt (0.0092705752 -0.00013955431 0.0039816414) triclinic box = (-5.7550055 -7.6626974 -11.475563) to (5.7550055 7.6626974 11.475563) with tilt (0.0092705752 -0.00013958925 0.0039816414) triclinic box = (-5.7550055 -7.6626974 -11.475563) to (5.7550055 7.6626974 11.475563) with tilt (0.0092705752 -0.00013958925 0.0039826383) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29356881 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679634 estimated relative force accuracy = 6.8299044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.077161574 -2.7291866 71688.761 27455.439 11116.42 -470.52046 461.16526 -225.50189 -62.936538 70751.306 27096.412 10971.054 -464.36759 455.13472 -222.55306 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175730 ave 175730 max 175730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175730 Ave neighs/atom = 499.23295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36272.923837673952221 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 7.6646154790458425055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 7.6646154790458425055 z final -11.478435456648695023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 7.6646154790458425055 z final -11.478435456648695023 11.478435456648695023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 7.6646154790458425055 z final -11.478435456648695023 11.478435456648695023 xy final 0.0092728957150995574427 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 7.6646154790458425055 z final -11.478435456648695023 11.478435456648695023 xy final 0.0092728957150995574427 xz final -0.00013962419474669330319 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.756446083380655665 5.756446083380655665 y final -7.6646154790458425055 7.6646154790458425055 z final -11.478435456648695023 11.478435456648695023 xy final 0.0092728957150995574427 xz final -0.00013962419474669330319 yz final 0.0039836351731330540277 remap Changing box ... triclinic box = (-5.7564461 -7.6626974 -11.475563) to (5.7564461 7.6626974 11.475563) with tilt (0.0092705752 -0.00013958925 0.0039826383) triclinic box = (-5.7564461 -7.6646155 -11.475563) to (5.7564461 7.6646155 11.475563) with tilt (0.0092705752 -0.00013958925 0.0039826383) triclinic box = (-5.7564461 -7.6646155 -11.478435) to (5.7564461 7.6646155 11.478435) with tilt (0.0092705752 -0.00013958925 0.0039826383) triclinic box = (-5.7564461 -7.6646155 -11.478435) to (5.7564461 7.6646155 11.478435) with tilt (0.0092728957 -0.00013958925 0.0039826383) triclinic box = (-5.7564461 -7.6646155 -11.478435) to (5.7564461 7.6646155 11.478435) with tilt (0.0092728957 -0.00013962419 0.0039826383) triclinic box = (-5.7564461 -7.6646155 -11.478435) to (5.7564461 7.6646155 11.478435) with tilt (0.0092728957 -0.00013962419 0.0039836352) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29355638 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022695065 estimated relative force accuracy = 6.8345514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.061747468 -2.7293783 70449.279 26272.639 10016.301 -454.58571 464.47161 -234.50891 -62.94096 69528.032 25929.079 9885.3203 -448.64121 458.39784 -231.44229 Loop time of 1.713e-06 on 1 procs for 0 steps with 352 atoms 233.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.713e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175606 ave 175606 max 175606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175606 Ave neighs/atom = 498.88068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35114.143778381891025 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 7.666533550987545631 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 7.666533550987545631 z final -11.481307937994202462 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 7.666533550987545631 z final -11.481307937994202462 11.481307937994202462 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 7.666533550987545631 z final -11.481307937994202462 11.481307937994202462 xy final 0.0092752162595728052802 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 7.666533550987545631 z final -11.481307937994202462 11.481307937994202462 xy final 0.0092752162595728052802 xz final -0.00013965913573636963931 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7578866354535742644 5.7578866354535742644 y final -7.666533550987545631 7.666533550987545631 z final -11.481307937994202462 11.481307937994202462 xy final 0.0092752162595728052802 xz final -0.00013965913573636963931 yz final 0.0039846320788320364892 remap Changing box ... triclinic box = (-5.7578866 -7.6646155 -11.478435) to (5.7578866 7.6646155 11.478435) with tilt (0.0092728957 -0.00013962419 0.0039836352) triclinic box = (-5.7578866 -7.6665336 -11.478435) to (5.7578866 7.6665336 11.478435) with tilt (0.0092728957 -0.00013962419 0.0039836352) triclinic box = (-5.7578866 -7.6665336 -11.481308) to (5.7578866 7.6665336 11.481308) with tilt (0.0092728957 -0.00013962419 0.0039836352) triclinic box = (-5.7578866 -7.6665336 -11.481308) to (5.7578866 7.6665336 11.481308) with tilt (0.0092752163 -0.00013962419 0.0039836352) triclinic box = (-5.7578866 -7.6665336 -11.481308) to (5.7578866 7.6665336 11.481308) with tilt (0.0092752163 -0.00013965914 0.0039836352) triclinic box = (-5.7578866 -7.6665336 -11.481308) to (5.7578866 7.6665336 11.481308) with tilt (0.0092752163 -0.00013965914 0.0039846321) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29354394 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022710505 estimated relative force accuracy = 6.8392012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.046336588 -2.7295644 69212.428 25093.372 8918.2915 -438.59675 467.84087 -243.48823 -62.94525 68307.355 24765.233 8801.6694 -432.86134 461.72304 -240.3042 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 516.4% 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 | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175500 ave 175500 max 175500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175500 Ave neighs/atom = 498.57955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33958.085704757380881 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 7.6684516229292487566 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 7.6684516229292487566 z final -11.484180419339711676 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 7.6684516229292487566 z final -11.484180419339711676 11.484180419339711676 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 7.6684516229292487566 z final -11.484180419339711676 11.484180419339711676 xy final 0.0092775368040460548524 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 7.6684516229292487566 z final -11.484180419339711676 11.484180419339711676 xy final 0.0092775368040460548524 xz final -0.00013969407672604600254 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7593271875264928639 5.7593271875264928639 y final -7.6684516229292487566 7.6684516229292487566 z final -11.484180419339711676 11.484180419339711676 xy final 0.0092775368040460548524 xz final -0.00013969407672604600254 yz final 0.0039856289845310189507 remap Changing box ... triclinic box = (-5.7593272 -7.6665336 -11.481308) to (5.7593272 7.6665336 11.481308) with tilt (0.0092752163 -0.00013965914 0.0039846321) triclinic box = (-5.7593272 -7.6684516 -11.481308) to (5.7593272 7.6684516 11.481308) with tilt (0.0092752163 -0.00013965914 0.0039846321) triclinic box = (-5.7593272 -7.6684516 -11.48418) to (5.7593272 7.6684516 11.48418) with tilt (0.0092752163 -0.00013965914 0.0039846321) triclinic box = (-5.7593272 -7.6684516 -11.48418) to (5.7593272 7.6684516 11.48418) with tilt (0.0092775368 -0.00013965914 0.0039846321) triclinic box = (-5.7593272 -7.6684516 -11.48418) to (5.7593272 7.6684516 11.48418) with tilt (0.0092775368 -0.00013969408 0.0039846321) triclinic box = (-5.7593272 -7.6684516 -11.48418) to (5.7593272 7.6684516 11.48418) with tilt (0.0092775368 -0.00013969408 0.003985629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2935315 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022725955 estimated relative force accuracy = 6.8438537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.030926436 -2.729743 67978.533 23917.225 7823.8119 -422.76139 470.36323 -251.95191 -62.94937 67089.596 23604.466 7721.502 -417.23305 464.21242 -248.6572 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175382 ave 175382 max 175382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175382 Ave neighs/atom = 498.24432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32805.18789382390969 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 7.6703696948709518821 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 7.6703696948709518821 z final -11.487052900685219115 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 7.6703696948709518821 z final -11.487052900685219115 11.487052900685219115 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 7.6703696948709518821 z final -11.487052900685219115 11.487052900685219115 xy final 0.00927985734851930269 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 7.6703696948709518821 z final -11.487052900685219115 11.487052900685219115 xy final 0.00927985734851930269 xz final -0.00013972901771572236577 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7607677395994105751 5.7607677395994105751 y final -7.6703696948709518821 7.6703696948709518821 z final -11.487052900685219115 11.487052900685219115 xy final 0.00927985734851930269 xz final -0.00013972901771572236577 yz final 0.0039866258902300005448 remap Changing box ... triclinic box = (-5.7607677 -7.6684516 -11.48418) to (5.7607677 7.6684516 11.48418) with tilt (0.0092775368 -0.00013969408 0.003985629) triclinic box = (-5.7607677 -7.6703697 -11.48418) to (5.7607677 7.6703697 11.48418) with tilt (0.0092775368 -0.00013969408 0.003985629) triclinic box = (-5.7607677 -7.6703697 -11.487053) to (5.7607677 7.6703697 11.487053) with tilt (0.0092775368 -0.00013969408 0.003985629) triclinic box = (-5.7607677 -7.6703697 -11.487053) to (5.7607677 7.6703697 11.487053) with tilt (0.0092798573 -0.00013969408 0.003985629) triclinic box = (-5.7607677 -7.6703697 -11.487053) to (5.7607677 7.6703697 11.487053) with tilt (0.0092798573 -0.00013972902 0.003985629) triclinic box = (-5.7607677 -7.6703697 -11.487053) to (5.7607677 7.6703697 11.487053) with tilt (0.0092798573 -0.00013972902 0.0039866259) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29351907 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022741413 estimated relative force accuracy = 6.848509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.015516072 -2.7299158 66747.862 22744.272 6731.2101 -407.04506 473.34018 -260.97117 -62.953354 65875.018 22446.851 6643.1879 -401.72224 467.15044 -257.55851 Loop time of 6.02e-07 on 1 procs for 0 steps with 352 atoms 498.3% 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 | | 6.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175230 ave 175230 max 175230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175230 Ave neighs/atom = 497.8125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31655.019111621586489 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 7.6722877668126550077 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 7.6722877668126550077 z final -11.489925382030726553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 7.6722877668126550077 z final -11.489925382030726553 11.489925382030726553 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 7.6722877668126550077 z final -11.489925382030726553 11.489925382030726553 xy final 0.0092821778929925505275 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 7.6722877668126550077 z final -11.489925382030726553 11.489925382030726553 xy final 0.0092821778929925505275 xz final -0.00013976395870539870189 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7622082916723282864 5.7622082916723282864 y final -7.6722877668126550077 7.6722877668126550077 z final -11.489925382030726553 11.489925382030726553 xy final 0.0092821778929925505275 xz final -0.00013976395870539870189 yz final 0.0039876227959289830063 remap Changing box ... triclinic box = (-5.7622083 -7.6703697 -11.487053) to (5.7622083 7.6703697 11.487053) with tilt (0.0092798573 -0.00013972902 0.0039866259) triclinic box = (-5.7622083 -7.6722878 -11.487053) to (5.7622083 7.6722878 11.487053) with tilt (0.0092798573 -0.00013972902 0.0039866259) triclinic box = (-5.7622083 -7.6722878 -11.489925) to (5.7622083 7.6722878 11.489925) with tilt (0.0092798573 -0.00013972902 0.0039866259) triclinic box = (-5.7622083 -7.6722878 -11.489925) to (5.7622083 7.6722878 11.489925) with tilt (0.0092821779 -0.00013972902 0.0039866259) triclinic box = (-5.7622083 -7.6722878 -11.489925) to (5.7622083 7.6722878 11.489925) with tilt (0.0092821779 -0.00013976396 0.0039866259) triclinic box = (-5.7622083 -7.6722878 -11.489925) to (5.7622083 7.6722878 11.489925) with tilt (0.0092821779 -0.00013976396 0.0039876228) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29350664 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022756881 estimated relative force accuracy = 6.853167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.0025914637 -2.7300835 65520.407 21574.339 5640.1084 -391.16956 475.96138 -269.87481 -62.957222 64663.614 21292.217 5566.3542 -386.05434 469.73736 -266.34573 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 337.8% 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 | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175096 ave 175096 max 175096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175096 Ave neighs/atom = 497.43182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 30507.395143920781265 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 7.6742058387543590214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 7.6742058387543590214 z final -11.492797863376235767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 7.6742058387543590214 z final -11.492797863376235767 11.492797863376235767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 7.6742058387543590214 z final -11.492797863376235767 11.492797863376235767 xy final 0.0092844984374658000997 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 7.6742058387543590214 z final -11.492797863376235767 11.492797863376235767 xy final 0.0092844984374658000997 xz final -0.00013979889969507506512 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7636488437452468858 5.7636488437452468858 y final -7.6742058387543590214 7.6742058387543590214 z final -11.492797863376235767 11.492797863376235767 xy final 0.0092844984374658000997 xz final -0.00013979889969507506512 yz final 0.0039886197016279654678 remap Changing box ... triclinic box = (-5.7636488 -7.6722878 -11.489925) to (5.7636488 7.6722878 11.489925) with tilt (0.0092821779 -0.00013976396 0.0039876228) triclinic box = (-5.7636488 -7.6742058 -11.489925) to (5.7636488 7.6742058 11.489925) with tilt (0.0092821779 -0.00013976396 0.0039876228) triclinic box = (-5.7636488 -7.6742058 -11.492798) to (5.7636488 7.6742058 11.492798) with tilt (0.0092821779 -0.00013976396 0.0039876228) triclinic box = (-5.7636488 -7.6742058 -11.492798) to (5.7636488 7.6742058 11.492798) with tilt (0.0092844984 -0.00013976396 0.0039876228) triclinic box = (-5.7636488 -7.6742058 -11.492798) to (5.7636488 7.6742058 11.492798) with tilt (0.0092844984 -0.0001397989 0.0039876228) triclinic box = (-5.7636488 -7.6742058 -11.492798) to (5.7636488 7.6742058 11.492798) with tilt (0.0092844984 -0.0001397989 0.0039886197) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2934942 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022772357 estimated relative force accuracy = 6.8578278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.015298493 -2.7302438 64295.608 20407.6 4552.6738 -375.44722 478.75409 -278.37586 -62.960919 63454.831 20140.736 4493.1397 -370.5376 472.49355 -274.73561 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174954 ave 174954 max 174954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174954 Ave neighs/atom = 497.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29362.902102498563181 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 7.6761239106960612588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 7.6761239106960612588 z final -11.495670344721741429 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 7.6761239106960612588 z final -11.495670344721741429 11.495670344721741429 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 7.6761239106960612588 z final -11.495670344721741429 11.495670344721741429 xy final 0.0092868189819390462025 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 7.6761239106960612588 z final -11.495670344721741429 11.495670344721741429 xy final 0.0092868189819390462025 xz final -0.00013983384068475140124 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7650893958181637089 5.7650893958181637089 y final -7.6761239106960612588 7.6761239106960612588 z final -11.495670344721741429 11.495670344721741429 xy final 0.0092868189819390462025 xz final -0.00013983384068475140124 yz final 0.003989616607326947062 remap Changing box ... triclinic box = (-5.7650894 -7.6742058 -11.492798) to (5.7650894 7.6742058 11.492798) with tilt (0.0092844984 -0.0001397989 0.0039886197) triclinic box = (-5.7650894 -7.6761239 -11.492798) to (5.7650894 7.6761239 11.492798) with tilt (0.0092844984 -0.0001397989 0.0039886197) triclinic box = (-5.7650894 -7.6761239 -11.49567) to (5.7650894 7.6761239 11.49567) with tilt (0.0092844984 -0.0001397989 0.0039886197) triclinic box = (-5.7650894 -7.6761239 -11.49567) to (5.7650894 7.6761239 11.49567) with tilt (0.009286819 -0.0001397989 0.0039886197) triclinic box = (-5.7650894 -7.6761239 -11.49567) to (5.7650894 7.6761239 11.49567) with tilt (0.009286819 -0.00013983384 0.0039886197) triclinic box = (-5.7650894 -7.6761239 -11.49567) to (5.7650894 7.6761239 11.49567) with tilt (0.009286819 -0.00013983384 0.0039896166) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29348177 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022787843 estimated relative force accuracy = 6.8624913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.030704742 -2.7303975 63074.004 19244.091 3467.5468 -359.7628 481.98315 -287.24093 -62.964464 62249.202 18992.441 3422.2026 -355.05827 475.68038 -283.48476 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174826 ave 174826 max 174826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174826 Ave neighs/atom = 496.66477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28221.281863550593698 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 7.6780419826377643844 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 7.6780419826377643844 z final -11.498542826067250644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 7.6780419826377643844 z final -11.498542826067250644 11.498542826067250644 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 7.6780419826377643844 z final -11.498542826067250644 11.498542826067250644 xy final 0.0092891395264122957748 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 7.6780419826377643844 z final -11.498542826067250644 11.498542826067250644 xy final 0.0092891395264122957748 xz final -0.00013986878167442776447 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7665299478910823083 5.7665299478910823083 y final -7.6780419826377643844 7.6780419826377643844 z final -11.498542826067250644 11.498542826067250644 xy final 0.0092891395264122957748 xz final -0.00013986878167442776447 yz final 0.0039906135130259295235 remap Changing box ... triclinic box = (-5.7665299 -7.6761239 -11.49567) to (5.7665299 7.6761239 11.49567) with tilt (0.009286819 -0.00013983384 0.0039896166) triclinic box = (-5.7665299 -7.678042 -11.49567) to (5.7665299 7.678042 11.49567) with tilt (0.009286819 -0.00013983384 0.0039896166) triclinic box = (-5.7665299 -7.678042 -11.498543) to (5.7665299 7.678042 11.498543) with tilt (0.009286819 -0.00013983384 0.0039896166) triclinic box = (-5.7665299 -7.678042 -11.498543) to (5.7665299 7.678042 11.498543) with tilt (0.0092891395 -0.00013983384 0.0039896166) triclinic box = (-5.7665299 -7.678042 -11.498543) to (5.7665299 7.678042 11.498543) with tilt (0.0092891395 -0.00013986878 0.0039896166) triclinic box = (-5.7665299 -7.678042 -11.498543) to (5.7665299 7.678042 11.498543) with tilt (0.0092891395 -0.00013986878 0.0039906135) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29346934 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022803338 estimated relative force accuracy = 6.8671576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.046108159 -2.7305457 61856.095 18083.724 2383.722 -344.27032 485.05865 -295.95196 -62.967881 61047.219 17847.248 2352.5507 -339.76839 478.71566 -292.08187 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174666 ave 174666 max 174666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174666 Ave neighs/atom = 496.21023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27082.339293704535521 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 7.6799600545794666218 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 7.6799600545794666218 z final -11.501415307412756306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 7.6799600545794666218 z final -11.501415307412756306 11.501415307412756306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 7.6799600545794666218 z final -11.501415307412756306 11.501415307412756306 xy final 0.0092914600708855418776 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 7.6799600545794666218 z final -11.501415307412756306 11.501415307412756306 xy final 0.0092914600708855418776 xz final -0.00013990372266410407349 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7679704999640000196 5.7679704999640000196 y final -7.6799600545794666218 7.6799600545794666218 z final -11.501415307412756306 11.501415307412756306 xy final 0.0092914600708855418776 xz final -0.00013990372266410407349 yz final 0.0039916104187249111176 remap Changing box ... triclinic box = (-5.7679705 -7.678042 -11.498543) to (5.7679705 7.678042 11.498543) with tilt (0.0092891395 -0.00013986878 0.0039906135) triclinic box = (-5.7679705 -7.6799601 -11.498543) to (5.7679705 7.6799601 11.498543) with tilt (0.0092891395 -0.00013986878 0.0039906135) triclinic box = (-5.7679705 -7.6799601 -11.501415) to (5.7679705 7.6799601 11.501415) with tilt (0.0092891395 -0.00013986878 0.0039906135) triclinic box = (-5.7679705 -7.6799601 -11.501415) to (5.7679705 7.6799601 11.501415) with tilt (0.0092914601 -0.00013986878 0.0039906135) triclinic box = (-5.7679705 -7.6799601 -11.501415) to (5.7679705 7.6799601 11.501415) with tilt (0.0092914601 -0.00013990372 0.0039906135) triclinic box = (-5.7679705 -7.6799601 -11.501415) to (5.7679705 7.6799601 11.501415) with tilt (0.0092914601 -0.00013990372 0.0039916104) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29345691 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022818843 estimated relative force accuracy = 6.8718267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.061509714 -2.7306859 60640.583 16926.487 1304.1834 -328.91355 487.88313 -304.82874 -62.971114 59847.602 16705.144 1287.129 -324.61243 481.50321 -300.84258 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174512 ave 174512 max 174512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174512 Ave neighs/atom = 495.77273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25946.625162335032655 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 7.6818781265211706355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 7.6818781265211706355 z final -11.504287788758265521 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 7.6818781265211706355 z final -11.504287788758265521 11.504287788758265521 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 7.6818781265211706355 z final -11.504287788758265521 11.504287788758265521 xy final 0.0092937806153587914498 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 7.6818781265211706355 z final -11.504287788758265521 11.504287788758265521 xy final 0.0092937806153587914498 xz final -0.00013993866365378043672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.769411052036918619 5.769411052036918619 y final -7.6818781265211706355 7.6818781265211706355 z final -11.504287788758265521 11.504287788758265521 xy final 0.0092937806153587914498 xz final -0.00013993866365378043672 yz final 0.0039926073244238944465 remap Changing box ... triclinic box = (-5.7694111 -7.6799601 -11.501415) to (5.7694111 7.6799601 11.501415) with tilt (0.0092914601 -0.00013990372 0.0039916104) triclinic box = (-5.7694111 -7.6818781 -11.501415) to (5.7694111 7.6818781 11.501415) with tilt (0.0092914601 -0.00013990372 0.0039916104) triclinic box = (-5.7694111 -7.6818781 -11.504288) to (5.7694111 7.6818781 11.504288) with tilt (0.0092914601 -0.00013990372 0.0039916104) triclinic box = (-5.7694111 -7.6818781 -11.504288) to (5.7694111 7.6818781 11.504288) with tilt (0.0092937806 -0.00013990372 0.0039916104) triclinic box = (-5.7694111 -7.6818781 -11.504288) to (5.7694111 7.6818781 11.504288) with tilt (0.0092937806 -0.00013993866 0.0039916104) triclinic box = (-5.7694111 -7.6818781 -11.504288) to (5.7694111 7.6818781 11.504288) with tilt (0.0092937806 -0.00013993866 0.0039926073) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29344449 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022834356 estimated relative force accuracy = 6.8764985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.076908904 -2.7308211 59428.58 15772.816 225.21376 -313.34708 490.89986 -313.87832 -62.97423 58651.448 15566.559 222.2687 -309.24952 484.48049 -309.77382 Loop time of 5.31e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174368 ave 174368 max 174368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174368 Ave neighs/atom = 495.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24813.425411827585776 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 7.6837961984628746492 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 7.6837961984628746492 z final -11.507160270103772959 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 7.6837961984628746492 z final -11.507160270103772959 11.507160270103772959 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 7.6837961984628746492 z final -11.507160270103772959 11.507160270103772959 xy final 0.0092961011598320392874 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 7.6837961984628746492 z final -11.507160270103772959 11.507160270103772959 xy final 0.0092961011598320392874 xz final -0.00013997360464345679995 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7708516041098372185 5.7708516041098372185 y final -7.6837961984628746492 7.6837961984628746492 z final -11.507160270103772959 11.507160270103772959 xy final 0.0092961011598320392874 xz final -0.00013997360464345679995 yz final 0.003993604230122876908 remap Changing box ... triclinic box = (-5.7708516 -7.6818781 -11.504288) to (5.7708516 7.6818781 11.504288) with tilt (0.0092937806 -0.00013993866 0.0039926073) triclinic box = (-5.7708516 -7.6837962 -11.504288) to (5.7708516 7.6837962 11.504288) with tilt (0.0092937806 -0.00013993866 0.0039926073) triclinic box = (-5.7708516 -7.6837962 -11.50716) to (5.7708516 7.6837962 11.50716) with tilt (0.0092937806 -0.00013993866 0.0039926073) triclinic box = (-5.7708516 -7.6837962 -11.50716) to (5.7708516 7.6837962 11.50716) with tilt (0.0092961012 -0.00013993866 0.0039926073) triclinic box = (-5.7708516 -7.6837962 -11.50716) to (5.7708516 7.6837962 11.50716) with tilt (0.0092961012 -0.0001399736 0.0039926073) triclinic box = (-5.7708516 -7.6837962 -11.50716) to (5.7708516 7.6837962 11.50716) with tilt (0.0092961012 -0.0001399736 0.0039936042) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29343206 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022849878 estimated relative force accuracy = 6.881173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.092306928 -2.7309521 58218.671 14621.635 -851.68959 -297.82561 493.81991 -322.77656 -62.977252 57457.361 14430.432 -840.55227 -293.93102 487.36236 -318.5557 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174254 ave 174254 max 174254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174254 Ave neighs/atom = 495.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23682.413415447012085 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 7.6857142704045768866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 7.6857142704045768866 z final -11.510032751449278621 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 7.6857142704045768866 z final -11.510032751449278621 11.510032751449278621 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 7.6857142704045768866 z final -11.510032751449278621 11.510032751449278621 xy final 0.0092984217043052871249 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 7.6857142704045768866 z final -11.510032751449278621 11.510032751449278621 xy final 0.0092984217043052871249 xz final -0.00014000854563313313607 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7722921561827540415 5.7722921561827540415 y final -7.6857142704045768866 7.6857142704045768866 z final -11.510032751449278621 11.510032751449278621 xy final 0.0092984217043052871249 xz final -0.00014000854563313313607 yz final 0.0039946011358218585022 remap Changing box ... triclinic box = (-5.7722922 -7.6837962 -11.50716) to (5.7722922 7.6837962 11.50716) with tilt (0.0092961012 -0.0001399736 0.0039936042) triclinic box = (-5.7722922 -7.6857143 -11.50716) to (5.7722922 7.6857143 11.50716) with tilt (0.0092961012 -0.0001399736 0.0039936042) triclinic box = (-5.7722922 -7.6857143 -11.510033) to (5.7722922 7.6857143 11.510033) with tilt (0.0092961012 -0.0001399736 0.0039936042) triclinic box = (-5.7722922 -7.6857143 -11.510033) to (5.7722922 7.6857143 11.510033) with tilt (0.0092984217 -0.0001399736 0.0039936042) triclinic box = (-5.7722922 -7.6857143 -11.510033) to (5.7722922 7.6857143 11.510033) with tilt (0.0092984217 -0.00014000855 0.0039936042) triclinic box = (-5.7722922 -7.6857143 -11.510033) to (5.7722922 7.6857143 11.510033) with tilt (0.0092984217 -0.00014000855 0.0039946011) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29341963 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002286541 estimated relative force accuracy = 6.8858504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.107705 -2.7310764 57011.871 13473.929 -1926.24 -282.16351 496.67873 -331.79127 -62.980119 56266.342 13297.734 -1901.0511 -278.47373 490.1838 -327.45252 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 516.4% 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 | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174134 ave 174134 max 174134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174134 Ave neighs/atom = 494.69886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22554.341413124213432 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 -5.773732708255672641 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 7.6876323423462800122 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 7.6876323423462800122 z final -11.512905232794787835 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 7.6876323423462800122 z final -11.512905232794787835 11.512905232794787835 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 7.6876323423462800122 z final -11.512905232794787835 11.512905232794787835 xy final 0.0093007422487785349624 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 7.6876323423462800122 z final -11.512905232794787835 11.512905232794787835 xy final 0.0093007422487785349624 xz final -0.0001400434866228094993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.773732708255672641 5.773732708255672641 y final -7.6876323423462800122 7.6876323423462800122 z final -11.512905232794787835 11.512905232794787835 xy final 0.0093007422487785349624 xz final -0.0001400434866228094993 yz final 0.0039955980415208409637 remap Changing box ... triclinic box = (-5.7737327 -7.6857143 -11.510033) to (5.7737327 7.6857143 11.510033) with tilt (0.0092984217 -0.00014000855 0.0039946011) triclinic box = (-5.7737327 -7.6876323 -11.510033) to (5.7737327 7.6876323 11.510033) with tilt (0.0092984217 -0.00014000855 0.0039946011) triclinic box = (-5.7737327 -7.6876323 -11.512905) to (5.7737327 7.6876323 11.512905) with tilt (0.0092984217 -0.00014000855 0.0039946011) triclinic box = (-5.7737327 -7.6876323 -11.512905) to (5.7737327 7.6876323 11.512905) with tilt (0.0093007422 -0.00014000855 0.0039946011) triclinic box = (-5.7737327 -7.6876323 -11.512905) to (5.7737327 7.6876323 11.512905) with tilt (0.0093007422 -0.00014004349 0.0039946011) triclinic box = (-5.7737327 -7.6876323 -11.512905) to (5.7737327 7.6876323 11.512905) with tilt (0.0093007422 -0.00014004349 0.003995598) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29340721 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022880951 estimated relative force accuracy = 6.8905304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.12310055 -2.7311955 55807.978 12329.075 -2998.8018 -266.68032 499.78934 -340.55111 -62.982865 55078.192 12167.851 -2959.5872 -263.19301 493.25373 -336.09781 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173992 ave 173992 max 173992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173992 Ave neighs/atom = 494.29545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21428.818710894691321 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 -5.7751732603285912404 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 7.6895504142879840259 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 7.6895504142879840259 z final -11.51577771414029705 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 7.6895504142879840259 z final -11.51577771414029705 11.51577771414029705 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 7.6895504142879840259 z final -11.51577771414029705 11.51577771414029705 xy final 0.0093030627932517845347 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 7.6895504142879840259 z final -11.51577771414029705 11.51577771414029705 xy final 0.0093030627932517845347 xz final -0.00014007842761248586252 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7751732603285912404 5.7751732603285912404 y final -7.6895504142879840259 7.6895504142879840259 z final -11.51577771414029705 11.51577771414029705 xy final 0.0093030627932517845347 xz final -0.00014007842761248586252 yz final 0.0039965949472198234252 remap Changing box ... triclinic box = (-5.7751733 -7.6876323 -11.512905) to (5.7751733 7.6876323 11.512905) with tilt (0.0093007422 -0.00014004349 0.003995598) triclinic box = (-5.7751733 -7.6895504 -11.512905) to (5.7751733 7.6895504 11.512905) with tilt (0.0093007422 -0.00014004349 0.003995598) triclinic box = (-5.7751733 -7.6895504 -11.515778) to (5.7751733 7.6895504 11.515778) with tilt (0.0093007422 -0.00014004349 0.003995598) triclinic box = (-5.7751733 -7.6895504 -11.515778) to (5.7751733 7.6895504 11.515778) with tilt (0.0093030628 -0.00014004349 0.003995598) triclinic box = (-5.7751733 -7.6895504 -11.515778) to (5.7751733 7.6895504 11.515778) with tilt (0.0093030628 -0.00014007843 0.003995598) triclinic box = (-5.7751733 -7.6895504 -11.515778) to (5.7751733 7.6895504 11.515778) with tilt (0.0093030628 -0.00014007843 0.0039965949) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29339478 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022896501 estimated relative force accuracy = 6.8952133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.1384949 -2.7313048 54607.842 11187.616 -4067.3628 -251.07211 502.5358 -349.31463 -62.985386 53893.75 11041.319 -4014.175 -247.78891 495.96427 -344.74673 Loop time of 7.31e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173872 ave 173872 max 173872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173872 Ave neighs/atom = 493.95455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20306.964458212605678 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 -5.7766138124015089517 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 7.6914684862296862633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 7.6914684862296862633 z final -11.518650195485802712 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 7.6914684862296862633 z final -11.518650195485802712 11.518650195485802712 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 7.6914684862296862633 z final -11.518650195485802712 11.518650195485802712 xy final 0.0093053833377250306375 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 7.6914684862296862633 z final -11.518650195485802712 11.518650195485802712 xy final 0.0093053833377250306375 xz final -0.00014011336860216219865 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7766138124015089517 5.7766138124015089517 y final -7.6914684862296862633 7.6914684862296862633 z final -11.518650195485802712 11.518650195485802712 xy final 0.0093053833377250306375 xz final -0.00014011336860216219865 yz final 0.0039975918529188050193 remap Changing box ... triclinic box = (-5.7766138 -7.6895504 -11.515778) to (5.7766138 7.6895504 11.515778) with tilt (0.0093030628 -0.00014007843 0.0039965949) triclinic box = (-5.7766138 -7.6914685 -11.515778) to (5.7766138 7.6914685 11.515778) with tilt (0.0093030628 -0.00014007843 0.0039965949) triclinic box = (-5.7766138 -7.6914685 -11.51865) to (5.7766138 7.6914685 11.51865) with tilt (0.0093030628 -0.00014007843 0.0039965949) triclinic box = (-5.7766138 -7.6914685 -11.51865) to (5.7766138 7.6914685 11.51865) with tilt (0.0093053833 -0.00014007843 0.0039965949) triclinic box = (-5.7766138 -7.6914685 -11.51865) to (5.7766138 7.6914685 11.51865) with tilt (0.0093053833 -0.00014011337 0.0039965949) triclinic box = (-5.7766138 -7.6914685 -11.51865) to (5.7766138 7.6914685 11.51865) with tilt (0.0093053833 -0.00014011337 0.0039975919) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29338236 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002291206 estimated relative force accuracy = 6.8998988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.15388869 -2.7314099 53410.403 10048.858 -5134.5855 -235.49923 505.75051 -358.0112 -62.987809 52711.969 9917.4514 -5067.4419 -232.41967 499.13694 -353.32958 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173740 ave 173740 max 173740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173740 Ave neighs/atom = 493.57955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19187.326254767456703 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 -5.7780543644744275511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 7.693386558171390277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 7.693386558171390277 z final -11.521522676831311927 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 7.693386558171390277 z final -11.521522676831311927 11.521522676831311927 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 7.693386558171390277 z final -11.521522676831311927 11.521522676831311927 xy final 0.0093077038821982802097 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 7.693386558171390277 z final -11.521522676831311927 11.521522676831311927 xy final 0.0093077038821982802097 xz final -0.00014014830959183856188 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7780543644744275511 5.7780543644744275511 y final -7.693386558171390277 7.693386558171390277 z final -11.521522676831311927 11.521522676831311927 xy final 0.0093077038821982802097 xz final -0.00014014830959183856188 yz final 0.0039985887586177874808 remap Changing box ... triclinic box = (-5.7780544 -7.6914685 -11.51865) to (5.7780544 7.6914685 11.51865) with tilt (0.0093053833 -0.00014011337 0.0039975919) triclinic box = (-5.7780544 -7.6933866 -11.51865) to (5.7780544 7.6933866 11.51865) with tilt (0.0093053833 -0.00014011337 0.0039975919) triclinic box = (-5.7780544 -7.6933866 -11.521523) to (5.7780544 7.6933866 11.521523) with tilt (0.0093053833 -0.00014011337 0.0039975919) triclinic box = (-5.7780544 -7.6933866 -11.521523) to (5.7780544 7.6933866 11.521523) with tilt (0.0093077039 -0.00014011337 0.0039975919) triclinic box = (-5.7780544 -7.6933866 -11.521523) to (5.7780544 7.6933866 11.521523) with tilt (0.0093077039 -0.00014014831 0.0039975919) triclinic box = (-5.7780544 -7.6933866 -11.521523) to (5.7780544 7.6933866 11.521523) with tilt (0.0093077039 -0.00014014831 0.0039985888) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29336994 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022927628 estimated relative force accuracy = 6.9045872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.16928021 -2.7315088 52216.238 8913.1693 -6199.9257 -219.82599 508.8906 -366.59679 -62.99009 51533.42 8796.6142 -6118.851 -216.95138 502.23597 -361.8029 Loop time of 8.32e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173622 ave 173622 max 173622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173622 Ave neighs/atom = 493.24432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18070.394537686283002 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 -5.7794949165473443742 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 7.6953046301130925144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 7.6953046301130925144 z final -11.524395158176817588 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 7.6953046301130925144 z final -11.524395158176817588 11.524395158176817588 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 7.6953046301130925144 z final -11.524395158176817588 11.524395158176817588 xy final 0.0093100244266715263125 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 7.6953046301130925144 z final -11.524395158176817588 11.524395158176817588 xy final 0.0093100244266715263125 xz final -0.00014018325058151487089 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7794949165473443742 5.7794949165473443742 y final -7.6953046301130925144 7.6953046301130925144 z final -11.524395158176817588 11.524395158176817588 xy final 0.0093100244266715263125 xz final -0.00014018325058151487089 yz final 0.0039995856643167699424 remap Changing box ... triclinic box = (-5.7794949 -7.6933866 -11.521523) to (5.7794949 7.6933866 11.521523) with tilt (0.0093077039 -0.00014014831 0.0039985888) triclinic box = (-5.7794949 -7.6953046 -11.521523) to (5.7794949 7.6953046 11.521523) with tilt (0.0093077039 -0.00014014831 0.0039985888) triclinic box = (-5.7794949 -7.6953046 -11.524395) to (5.7794949 7.6953046 11.524395) with tilt (0.0093077039 -0.00014014831 0.0039985888) triclinic box = (-5.7794949 -7.6953046 -11.524395) to (5.7794949 7.6953046 11.524395) with tilt (0.0093100244 -0.00014014831 0.0039985888) triclinic box = (-5.7794949 -7.6953046 -11.524395) to (5.7794949 7.6953046 11.524395) with tilt (0.0093100244 -0.00014018325 0.0039985888) triclinic box = (-5.7794949 -7.6953046 -11.524395) to (5.7794949 7.6953046 11.524395) with tilt (0.0093100244 -0.00014018325 0.0039995857) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29335752 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022943206 estimated relative force accuracy = 6.9092783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.18467171 -2.7316001 51025.575 7780.7718 -7262.4105 -203.95646 511.6957 -375.12232 -62.992194 50358.327 7679.0248 -7167.4419 -201.28938 505.00439 -370.21694 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173498 ave 173498 max 173498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173498 Ave neighs/atom = 492.89205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16956.636709733909811 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 -5.7809354686202629736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 7.69722270205479564 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 7.69722270205479564 z final -11.527267639522326803 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 7.69722270205479564 z final -11.527267639522326803 11.527267639522326803 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 7.69722270205479564 z final -11.527267639522326803 11.527267639522326803 xy final 0.0093123449711447758848 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 7.69722270205479564 z final -11.527267639522326803 11.527267639522326803 xy final 0.0093123449711447758848 xz final -0.00014021819157119123412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7809354686202629736 5.7809354686202629736 y final -7.69722270205479564 7.69722270205479564 z final -11.527267639522326803 11.527267639522326803 xy final 0.0093123449711447758848 xz final -0.00014021819157119123412 yz final 0.0040005825700157524039 remap Changing box ... triclinic box = (-5.7809355 -7.6953046 -11.524395) to (5.7809355 7.6953046 11.524395) with tilt (0.0093100244 -0.00014018325 0.0039995857) triclinic box = (-5.7809355 -7.6972227 -11.524395) to (5.7809355 7.6972227 11.524395) with tilt (0.0093100244 -0.00014018325 0.0039995857) triclinic box = (-5.7809355 -7.6972227 -11.527268) to (5.7809355 7.6972227 11.527268) with tilt (0.0093100244 -0.00014018325 0.0039995857) triclinic box = (-5.7809355 -7.6972227 -11.527268) to (5.7809355 7.6972227 11.527268) with tilt (0.009312345 -0.00014018325 0.0039995857) triclinic box = (-5.7809355 -7.6972227 -11.527268) to (5.7809355 7.6972227 11.527268) with tilt (0.009312345 -0.00014021819 0.0039995857) triclinic box = (-5.7809355 -7.6972227 -11.527268) to (5.7809355 7.6972227 11.527268) with tilt (0.009312345 -0.00014021819 0.0040005826) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2933451 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022958792 estimated relative force accuracy = 6.9139721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.20006122 -2.731688 49836.304 6651.2055 -8323.1654 -188.65783 514.53242 -383.74453 -62.994222 49184.608 6564.2295 -8214.3256 -186.1908 507.80402 -378.7264 Loop time of 5.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173390 ave 173390 max 173390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173390 Ave neighs/atom = 492.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15844.83721307815722 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 -5.7823760206931815731 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 7.6991407739964996537 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 7.6991407739964996537 z final -11.530140120867834241 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 7.6991407739964996537 z final -11.530140120867834241 11.530140120867834241 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 7.6991407739964996537 z final -11.530140120867834241 11.530140120867834241 xy final 0.009314665515618025457 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 7.6991407739964996537 z final -11.530140120867834241 11.530140120867834241 xy final 0.009314665515618025457 xz final -0.00014025313256086759735 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7823760206931815731 5.7823760206931815731 y final -7.6991407739964996537 7.6991407739964996537 z final -11.530140120867834241 11.530140120867834241 xy final 0.009314665515618025457 xz final -0.00014025313256086759735 yz final 0.0040015794757147348654 remap Changing box ... triclinic box = (-5.782376 -7.6972227 -11.527268) to (5.782376 7.6972227 11.527268) with tilt (0.009312345 -0.00014021819 0.0040005826) triclinic box = (-5.782376 -7.6991408 -11.527268) to (5.782376 7.6991408 11.527268) with tilt (0.009312345 -0.00014021819 0.0040005826) triclinic box = (-5.782376 -7.6991408 -11.53014) to (5.782376 7.6991408 11.53014) with tilt (0.009312345 -0.00014021819 0.0040005826) triclinic box = (-5.782376 -7.6991408 -11.53014) to (5.782376 7.6991408 11.53014) with tilt (0.0093146655 -0.00014021819 0.0040005826) triclinic box = (-5.782376 -7.6991408 -11.53014) to (5.782376 7.6991408 11.53014) with tilt (0.0093146655 -0.00014025313 0.0040005826) triclinic box = (-5.782376 -7.6991408 -11.53014) to (5.782376 7.6991408 11.53014) with tilt (0.0093146655 -0.00014025313 0.0040015795) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29333268 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022974388 estimated relative force accuracy = 6.9186688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.21545097 -2.7317689 48650.996 5524.5974 -9381.9744 -173.37176 517.66938 -392.34362 -62.996088 48014.8 5452.3537 -9259.2889 -171.10462 510.89996 -387.21305 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173234 ave 173234 max 173234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173234 Ave neighs/atom = 492.14205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14735.954866341269735 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 -5.7838165727660992843 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 7.7010588459382018911 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 7.7010588459382018911 z final -11.53301260221334168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 7.7010588459382018911 z final -11.53301260221334168 11.53301260221334168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 7.7010588459382018911 z final -11.53301260221334168 11.53301260221334168 xy final 0.0093169860600912715598 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 7.7010588459382018911 z final -11.53301260221334168 11.53301260221334168 xy final 0.0093169860600912715598 xz final -0.00014028807355054393347 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7838165727660992843 5.7838165727660992843 y final -7.7010588459382018911 7.7010588459382018911 z final -11.53301260221334168 11.53301260221334168 xy final 0.0093169860600912715598 xz final -0.00014028807355054393347 yz final 0.0040025763814137164595 remap Changing box ... triclinic box = (-5.7838166 -7.6991408 -11.53014) to (5.7838166 7.6991408 11.53014) with tilt (0.0093146655 -0.00014025313 0.0040015795) triclinic box = (-5.7838166 -7.7010588 -11.53014) to (5.7838166 7.7010588 11.53014) with tilt (0.0093146655 -0.00014025313 0.0040015795) triclinic box = (-5.7838166 -7.7010588 -11.533013) to (5.7838166 7.7010588 11.533013) with tilt (0.0093146655 -0.00014025313 0.0040015795) triclinic box = (-5.7838166 -7.7010588 -11.533013) to (5.7838166 7.7010588 11.533013) with tilt (0.0093169861 -0.00014025313 0.0040015795) triclinic box = (-5.7838166 -7.7010588 -11.533013) to (5.7838166 7.7010588 11.533013) with tilt (0.0093169861 -0.00014028807 0.0040015795) triclinic box = (-5.7838166 -7.7010588 -11.533013) to (5.7838166 7.7010588 11.533013) with tilt (0.0093169861 -0.00014028807 0.0040025764) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29332026 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989993 estimated relative force accuracy = 6.9233681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.23083743 -2.7318439 47468.606 4400.9435 -10438.686 -157.94668 520.64063 -400.87086 -62.997817 46847.872 4343.3935 -10302.182 -155.88125 513.83235 -395.62878 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173108 ave 173108 max 173108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173108 Ave neighs/atom = 491.78409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13629.694414462937857 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 -5.7852571248390178837 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 7.7029769178799059048 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 7.7029769178799059048 z final -11.535885083558849118 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 7.7029769178799059048 z final -11.535885083558849118 11.535885083558849118 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 7.7029769178799059048 z final -11.535885083558849118 11.535885083558849118 xy final 0.0093193066045645211321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 7.7029769178799059048 z final -11.535885083558849118 11.535885083558849118 xy final 0.0093193066045645211321 xz final -0.0001403230145402202967 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7852571248390178837 5.7852571248390178837 y final -7.7029769178799059048 7.7029769178799059048 z final -11.535885083558849118 11.535885083558849118 xy final 0.0093193066045645211321 xz final -0.0001403230145402202967 yz final 0.004003573287112698921 remap Changing box ... triclinic box = (-5.7852571 -7.7010588 -11.533013) to (5.7852571 7.7010588 11.533013) with tilt (0.0093169861 -0.00014028807 0.0040025764) triclinic box = (-5.7852571 -7.7029769 -11.533013) to (5.7852571 7.7029769 11.533013) with tilt (0.0093169861 -0.00014028807 0.0040025764) triclinic box = (-5.7852571 -7.7029769 -11.535885) to (5.7852571 7.7029769 11.535885) with tilt (0.0093169861 -0.00014028807 0.0040025764) triclinic box = (-5.7852571 -7.7029769 -11.535885) to (5.7852571 7.7029769 11.535885) with tilt (0.0093193066 -0.00014028807 0.0040025764) triclinic box = (-5.7852571 -7.7029769 -11.535885) to (5.7852571 7.7029769 11.535885) with tilt (0.0093193066 -0.00014032301 0.0040025764) triclinic box = (-5.7852571 -7.7029769 -11.535885) to (5.7852571 7.7029769 11.535885) with tilt (0.0093193066 -0.00014032301 0.0040035733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29330785 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023005607 estimated relative force accuracy = 6.9280703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.24622182 -2.7319134 46288.173 3280.342 -11492.783 -142.66237 523.90373 -409.60794 -62.999419 45682.875 3237.4458 -11342.495 -140.79681 517.05278 -404.25161 Loop time of 9.11e-07 on 1 procs for 0 steps with 352 atoms 329.3% 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 | | 9.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172994 ave 172994 max 172994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172994 Ave neighs/atom = 491.46023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12525.941758945007678 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 -5.7866976769119364832 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 7.7048949898216090304 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 7.7048949898216090304 z final -11.538757564904358333 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 7.7048949898216090304 z final -11.538757564904358333 11.538757564904358333 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 7.7048949898216090304 z final -11.538757564904358333 11.538757564904358333 xy final 0.0093216271490377689696 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 7.7048949898216090304 z final -11.538757564904358333 11.538757564904358333 xy final 0.0093216271490377689696 xz final -0.00014035795552989665993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7866976769119364832 5.7866976769119364832 y final -7.7048949898216090304 7.7048949898216090304 z final -11.538757564904358333 11.538757564904358333 xy final 0.0093216271490377689696 xz final -0.00014035795552989665993 yz final 0.0040045701928116813825 remap Changing box ... triclinic box = (-5.7866977 -7.7029769 -11.535885) to (5.7866977 7.7029769 11.535885) with tilt (0.0093193066 -0.00014032301 0.0040035733) triclinic box = (-5.7866977 -7.704895 -11.535885) to (5.7866977 7.704895 11.535885) with tilt (0.0093193066 -0.00014032301 0.0040035733) triclinic box = (-5.7866977 -7.704895 -11.538758) to (5.7866977 7.704895 11.538758) with tilt (0.0093193066 -0.00014032301 0.0040035733) triclinic box = (-5.7866977 -7.704895 -11.538758) to (5.7866977 7.704895 11.538758) with tilt (0.0093216271 -0.00014032301 0.0040035733) triclinic box = (-5.7866977 -7.704895 -11.538758) to (5.7866977 7.704895 11.538758) with tilt (0.0093216271 -0.00014035796 0.0040035733) triclinic box = (-5.7866977 -7.704895 -11.538758) to (5.7866977 7.704895 11.538758) with tilt (0.0093216271 -0.00014035796 0.0040045702) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29329543 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002302123 estimated relative force accuracy = 6.9327751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.26160156 -2.7319777 45110.219 2162.8283 -12545.049 -127.4325 526.77481 -418.48893 -63.000902 44520.324 2134.5456 -12381 -125.7661 519.88631 -413.01646 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 654.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172882 ave 172882 max 172882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172882 Ave neighs/atom = 491.14205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11424.623182019540764 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 -5.7881382289848533063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 7.7068130617633112678 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 7.7068130617633112678 z final -11.541630046249863994 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 7.7068130617633112678 z final -11.541630046249863994 11.541630046249863994 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 7.7068130617633112678 z final -11.541630046249863994 11.541630046249863994 xy final 0.0093239476935110168071 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 7.7068130617633112678 z final -11.541630046249863994 11.541630046249863994 xy final 0.0093239476935110168071 xz final -0.00014039289651957299605 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7881382289848533063 5.7881382289848533063 y final -7.7068130617633112678 7.7068130617633112678 z final -11.541630046249863994 11.541630046249863994 xy final 0.0093239476935110168071 xz final -0.00014039289651957299605 yz final 0.0040055670985106629767 remap Changing box ... triclinic box = (-5.7881382 -7.704895 -11.538758) to (5.7881382 7.704895 11.538758) with tilt (0.0093216271 -0.00014035796 0.0040045702) triclinic box = (-5.7881382 -7.7068131 -11.538758) to (5.7881382 7.7068131 11.538758) with tilt (0.0093216271 -0.00014035796 0.0040045702) triclinic box = (-5.7881382 -7.7068131 -11.54163) to (5.7881382 7.7068131 11.54163) with tilt (0.0093216271 -0.00014035796 0.0040045702) triclinic box = (-5.7881382 -7.7068131 -11.54163) to (5.7881382 7.7068131 11.54163) with tilt (0.0093239477 -0.00014035796 0.0040045702) triclinic box = (-5.7881382 -7.7068131 -11.54163) to (5.7881382 7.7068131 11.54163) with tilt (0.0093239477 -0.0001403929 0.0040045702) triclinic box = (-5.7881382 -7.7068131 -11.54163) to (5.7881382 7.7068131 11.54163) with tilt (0.0093239477 -0.0001403929 0.0040055671) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29328302 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023036863 estimated relative force accuracy = 6.9374828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.27698387 -2.7320344 43935.339 1047.8839 -13593.796 -112.26914 529.83298 -427.29449 -63.002211 43360.808 1034.181 -13416.033 -110.80102 522.9045 -421.70687 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172764 ave 172764 max 172764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172764 Ave neighs/atom = 490.80682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10326.318778746661337 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 -5.7895787810577719057 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 7.7087311337050152815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 7.7087311337050152815 z final -11.544502527595373209 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 7.7087311337050152815 z final -11.544502527595373209 11.544502527595373209 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 7.7087311337050152815 z final -11.544502527595373209 11.544502527595373209 xy final 0.0093262682379842646446 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 7.7087311337050152815 z final -11.544502527595373209 11.544502527595373209 xy final 0.0093262682379842646446 xz final -0.00014042783750924935928 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7895787810577719057 5.7895787810577719057 y final -7.7087311337050152815 7.7087311337050152815 z final -11.544502527595373209 11.544502527595373209 xy final 0.0093262682379842646446 xz final -0.00014042783750924935928 yz final 0.0040065640042096454382 remap Changing box ... triclinic box = (-5.7895788 -7.7068131 -11.54163) to (5.7895788 7.7068131 11.54163) with tilt (0.0093239477 -0.0001403929 0.0040055671) triclinic box = (-5.7895788 -7.7087311 -11.54163) to (5.7895788 7.7087311 11.54163) with tilt (0.0093239477 -0.0001403929 0.0040055671) triclinic box = (-5.7895788 -7.7087311 -11.544503) to (5.7895788 7.7087311 11.544503) with tilt (0.0093239477 -0.0001403929 0.0040055671) triclinic box = (-5.7895788 -7.7087311 -11.544503) to (5.7895788 7.7087311 11.544503) with tilt (0.0093262682 -0.0001403929 0.0040055671) triclinic box = (-5.7895788 -7.7087311 -11.544503) to (5.7895788 7.7087311 11.544503) with tilt (0.0093262682 -0.00014042784 0.0040055671) triclinic box = (-5.7895788 -7.7087311 -11.544503) to (5.7895788 7.7087311 11.544503) with tilt (0.0093262682 -0.00014042784 0.004006564) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2932706 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052504 estimated relative force accuracy = 6.9421932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.29236414 -2.7320873 42763.288 -64.255928 -14641.978 -97.093599 532.86006 -435.98299 -63.003431 42204.084 -63.41567 -14450.509 -95.823932 525.892 -430.28176 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 337.8% 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 | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172648 ave 172648 max 172648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172648 Ave neighs/atom = 490.47727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9230.0531775194394868 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 -5.791019333130689617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final 0.0093285887824575124821 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final 0.0093285887824575124821 xz final -0.0001404627784989256683 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final 0.0093285887824575124821 xz final -0.0001404627784989256683 yz final 0.0040075609099086278997 remap Changing box ... triclinic box = (-5.7910193 -7.7087311 -11.544503) to (5.7910193 7.7087311 11.544503) with tilt (0.0093262682 -0.00014042784 0.004006564) triclinic box = (-5.7910193 -7.7106492 -11.544503) to (5.7910193 7.7106492 11.544503) with tilt (0.0093262682 -0.00014042784 0.004006564) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093262682 -0.00014042784 0.004006564) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014042784 0.004006564) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.004006564) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29325819 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023068155 estimated relative force accuracy = 6.9469063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0.30774284 -2.7321338 41593.928 -1173.2565 -15687.629 -81.967519 535.89308 -444.62455 -63.004503 41050.015 -1157.9141 -15482.486 -80.895651 528.88535 -438.81031 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172518 ave 172518 max 172518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172518 Ave neighs/atom = 490.10795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8136.5385044660533822 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 8136.5385044660533822 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 -5.791019333130689617 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final 0.0093285887824575124821 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final 0.0093285887824575124821 xz final -0.0001404627784989256683 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.791019333130689617 5.791019333130689617 y final -7.7106492056467175189 7.7106492056467175189 z final -11.547375008940878871 11.547375008940878871 xy final 0.0093285887824575124821 xz final -0.0001404627784989256683 yz final 0.0040075609099086278997 remap Changing box ... triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) triclinic box = (-5.7910193 -7.7106492 -11.547375) to (5.7910193 7.7106492 11.547375) with tilt (0.0093285888 -0.00014046278 0.0040075609) # 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) = 0.29325819 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023068155 estimated relative force accuracy = 6.9469063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1739 0 -2.7321338 41593.928 -1173.2565 -15687.629 -81.967519 535.89308 -444.62455 -63.004503 41050.015 -1157.9141 -15482.486 -80.895651 528.88535 -438.81031 1903 0 -2.7350304 1.1068019 -5.9595178 6.3626758 -19.495904 362.04551 -87.078337 -63.071299 1.0923286 -5.8815868 6.2794728 -19.240961 357.31114 -85.939636 Loop time of 1.47673 on 1 procs for 164 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.004503218885 -63.0712988922464 -63.0712988922464 Force two-norm initial, final = 2640.3178 11.50908 Force max component initial, final = 2469.4721 10.916417 Final line search alpha, max atom move = 1.789163e-08 1.953125e-07 Iterations, force evaluations = 164 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63452 | 0.63452 | 0.63452 | 0.0 | 42.97 Bond | 0.0096256 | 0.0096256 | 0.0096256 | 0.0 | 0.65 Kspace | 0.30538 | 0.30538 | 0.30538 | 0.0 | 20.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046687 | 0.0046687 | 0.0046687 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032646 | 0.00032646 | 0.00032646 | 0.0 | 0.02 Other | | 0.5222 | | | 35.36 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172518 ave 172518 max 172518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172518 Ave neighs/atom = 490.10795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29310634 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023314355 estimated relative force accuracy = 7.0210487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1903 0.93654846 -2.7350304 0.66638908 -6.4023112 5.9325077 -19.561837 362.17869 -87.180445 -63.071299 0.65767488 -6.3185899 5.8549299 -19.306032 357.44257 -86.04041 2000 0.0024799363 -2.7377467 36492.758 -843.10768 4928.1062 -18.104468 498.19428 -145.60453 -63.133939 36015.552 -832.08258 4863.6627 -17.86772 491.67952 -143.7005 2017 0.0014240341 -2.7377479 36537.177 -838.5579 4937.8831 -13.458698 507.33347 -138.15746 -63.133967 36059.39 -827.5923 4873.3117 -13.282702 500.6992 -136.35081 Loop time of 0.59065 on 1 procs for 114 steps with 352 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 = -63.0712992254262 -63.1339661948728 -63.1339674327833 Force two-norm initial, final = 229.55718 0.22284387 Force max component initial, final = 21.597321 0.032839006 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 114 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39453 | 0.39453 | 0.39453 | 0.0 | 66.80 Bond | 0.0051523 | 0.0051523 | 0.0051523 | 0.0 | 0.87 Kspace | 0.18677 | 0.18677 | 0.18677 | 0.0 | 31.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029656 | 0.0029656 | 0.0029656 | 0.0 | 0.50 Output | 3.9133e-05 | 3.9133e-05 | 3.9133e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001193 | | | 0.20 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171178 ave 171178 max 171178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171178 Ave neighs/atom = 486.30114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.8836759981125830166 variable xhi_orig string $(xhi) variable xhi_orig string 5.8836759981125830166 variable ylo_orig string $(ylo) variable ylo_orig string -7.6825311468398762571 variable yhi_orig string $(yhi) variable yhi_orig string 7.6825311468398762571 variable zlo_orig string $(zlo) variable zlo_orig string -11.460354383475742424 variable zhi_orig string $(zhi) variable zhi_orig string 11.460354383475742424 variable xy_orig string $(xy) variable xy_orig string 0.0084582282700136207643 variable xz_orig string $(xz) variable xz_orig string 0.0076427846566014421767 variable yz_orig string $(yz) variable yz_orig string -0.0016120061835925517807 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 7.6441184911056767604 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 7.6441184911056767604 z final -11.403052611558363694 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 7.6441184911056767604 z final -11.403052611558363694 11.403052611558363694 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 7.6441184911056767604 z final -11.403052611558363694 11.403052611558363694 xy final 0.0084159371286635521053 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 7.6441184911056767604 z final -11.403052611558363694 11.403052611558363694 xy final 0.0084159371286635521053 xz final 0.0076045707333184352217 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.854257618122019835 5.854257618122019835 y final -7.6441184911056767604 7.6441184911056767604 z final -11.403052611558363694 11.403052611558363694 xy final 0.0084159371286635521053 xz final 0.0076045707333184352217 yz final -0.0016039461526745890912 remap Changing box ... triclinic box = (-5.8542576 -7.6825311 -11.460354) to (5.8542576 7.6825311 11.460354) with tilt (0.0084582283 0.0076427847 -0.0016120062) triclinic box = (-5.8542576 -7.6441185 -11.460354) to (5.8542576 7.6441185 11.460354) with tilt (0.0084582283 0.0076427847 -0.0016120062) triclinic box = (-5.8542576 -7.6441185 -11.403053) to (5.8542576 7.6441185 11.403053) with tilt (0.0084582283 0.0076427847 -0.0016120062) triclinic box = (-5.8542576 -7.6441185 -11.403053) to (5.8542576 7.6441185 11.403053) with tilt (0.0084159371 0.0076427847 -0.0016120062) triclinic box = (-5.8542576 -7.6441185 -11.403053) to (5.8542576 7.6441185 11.403053) with tilt (0.0084159371 0.0076045707 -0.0016120062) triclinic box = (-5.8542576 -7.6441185 -11.403053) to (5.8542576 7.6441185 11.403053) with tilt (0.0084159371 0.0076045707 -0.0016039462) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29335645 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00022997858 estimated relative force accuracy = 6.9257365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.30711351 -2.7350933 59988.705 20939.269 26671.863 -298.05077 451.83716 48.186188 -63.072751 59204.249 20665.451 26323.082 -294.15324 445.9286 47.55607 Loop time of 8.11e-07 on 1 procs for 0 steps with 352 atoms 123.3% 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 | | 8.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174584 ave 174584 max 174584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174584 Ave neighs/atom = 495.97727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35397.594002771285886 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 7.6460391238923861579 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 7.6460391238923861579 z final -11.405917700154232008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 7.6460391238923861579 z final -11.405917700154232008 11.405917700154232008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 7.6460391238923861579 z final -11.405917700154232008 11.405917700154232008 xy final 0.0084180516857310563189 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 7.6460391238923861579 z final -11.405917700154232008 11.405917700154232008 xy final 0.0084180516857310563189 xz final 0.0076064814294825849189 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8557285371215481717 5.8557285371215481717 y final -7.6460391238923861579 7.6460391238923861579 z final -11.405917700154232008 11.405917700154232008 xy final 0.0084180516857310563189 xz final 0.0076064814294825849189 yz final -0.0016043491542204872148 remap Changing box ... triclinic box = (-5.8557285 -7.6441185 -11.403053) to (5.8557285 7.6441185 11.403053) with tilt (0.0084159371 0.0076045707 -0.0016039462) triclinic box = (-5.8557285 -7.6460391 -11.403053) to (5.8557285 7.6460391 11.403053) with tilt (0.0084159371 0.0076045707 -0.0016039462) triclinic box = (-5.8557285 -7.6460391 -11.405918) to (5.8557285 7.6460391 11.405918) with tilt (0.0084159371 0.0076045707 -0.0016039462) triclinic box = (-5.8557285 -7.6460391 -11.405918) to (5.8557285 7.6460391 11.405918) with tilt (0.0084180517 0.0076045707 -0.0016039462) triclinic box = (-5.8557285 -7.6460391 -11.405918) to (5.8557285 7.6460391 11.405918) with tilt (0.0084180517 0.0076064814 -0.0016039462) triclinic box = (-5.8557285 -7.6460391 -11.405918) to (5.8557285 7.6460391 11.405918) with tilt (0.0084180517 0.0076064814 -0.0016043492) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29334394 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023013594 estimated relative force accuracy = 6.9304755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.29175128 -2.7352844 58788.661 19822.899 25562.218 -283.49577 454.65998 38.700274 -63.077158 58019.898 19563.68 25227.948 -279.78857 448.71451 38.194201 Loop time of 7.32e-07 on 1 procs for 0 steps with 352 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174458 ave 174458 max 174458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174458 Ave neighs/atom = 495.61932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34270.508671522096847 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 7.6479597566790973318 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 7.6479597566790973318 z final -11.4087827887501021 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 7.6479597566790973318 z final -11.4087827887501021 11.4087827887501021 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 7.6479597566790973318 z final -11.4087827887501021 11.4087827887501021 xy final 0.0084201662427985605325 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 7.6479597566790973318 z final -11.4087827887501021 11.4087827887501021 xy final 0.0084201662427985605325 xz final 0.0076083921256467363509 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8571994561210765085 5.8571994561210765085 y final -7.6479597566790973318 7.6479597566790973318 z final -11.4087827887501021 11.4087827887501021 xy final 0.0084201662427985605325 xz final 0.0076083921256467363509 yz final -0.0016047521557663853384 remap Changing box ... triclinic box = (-5.8571995 -7.6460391 -11.405918) to (5.8571995 7.6460391 11.405918) with tilt (0.0084180517 0.0076064814 -0.0016043492) triclinic box = (-5.8571995 -7.6479598 -11.405918) to (5.8571995 7.6479598 11.405918) with tilt (0.0084180517 0.0076064814 -0.0016043492) triclinic box = (-5.8571995 -7.6479598 -11.408783) to (5.8571995 7.6479598 11.408783) with tilt (0.0084180517 0.0076064814 -0.0016043492) triclinic box = (-5.8571995 -7.6479598 -11.408783) to (5.8571995 7.6479598 11.408783) with tilt (0.0084201662 0.0076064814 -0.0016043492) triclinic box = (-5.8571995 -7.6479598 -11.408783) to (5.8571995 7.6479598 11.408783) with tilt (0.0084201662 0.0076083921 -0.0016043492) triclinic box = (-5.8571995 -7.6479598 -11.408783) to (5.8571995 7.6479598 11.408783) with tilt (0.0084201662 0.0076083921 -0.0016047522) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29333142 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002302934 estimated relative force accuracy = 6.9352173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.27639067 -2.7354693 57591.729 18709.684 24454.63 -269.09581 457.3334 29.259057 -63.081421 56838.617 18465.023 24134.844 -265.57692 451.35297 28.876444 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174344 ave 174344 max 174344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174344 Ave neighs/atom = 495.29545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33146.161134021975158 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 7.6498803894658067293 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 7.6498803894658067293 z final -11.411647877345970414 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 7.6498803894658067293 z final -11.411647877345970414 11.411647877345970414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 7.6498803894658067293 z final -11.411647877345970414 11.411647877345970414 xy final 0.0084222807998660630113 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 7.6498803894658067293 z final -11.411647877345970414 11.411647877345970414 xy final 0.0084222807998660630113 xz final 0.0076103028218108860481 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8586703751206048452 5.8586703751206048452 y final -7.6498803894658067293 7.6498803894658067293 z final -11.411647877345970414 11.411647877345970414 xy final 0.0084222807998660630113 xz final 0.0076103028218108860481 yz final -0.0016051551573122834621 remap Changing box ... triclinic box = (-5.8586704 -7.6479598 -11.408783) to (5.8586704 7.6479598 11.408783) with tilt (0.0084201662 0.0076083921 -0.0016047522) triclinic box = (-5.8586704 -7.6498804 -11.408783) to (5.8586704 7.6498804 11.408783) with tilt (0.0084201662 0.0076083921 -0.0016047522) triclinic box = (-5.8586704 -7.6498804 -11.411648) to (5.8586704 7.6498804 11.411648) with tilt (0.0084201662 0.0076083921 -0.0016047522) triclinic box = (-5.8586704 -7.6498804 -11.411648) to (5.8586704 7.6498804 11.411648) with tilt (0.0084222808 0.0076083921 -0.0016047522) triclinic box = (-5.8586704 -7.6498804 -11.411648) to (5.8586704 7.6498804 11.411648) with tilt (0.0084222808 0.0076103028 -0.0016047522) triclinic box = (-5.8586704 -7.6498804 -11.411648) to (5.8586704 7.6498804 11.411648) with tilt (0.0084222808 0.0076103028 -0.0016051552) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29331891 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023045095 estimated relative force accuracy = 6.9399619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.26103174 -2.735647 56397.885 17599.37 23350.18 -254.67548 460.0267 19.725644 -63.085519 55660.385 17369.228 23044.836 -251.34515 454.01106 19.467697 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174220 ave 174220 max 174220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174220 Ave neighs/atom = 494.94318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32024.816411180905561 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 7.651801022252517015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 7.651801022252517015 z final -11.414512965941838729 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 7.651801022252517015 z final -11.414512965941838729 11.414512965941838729 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 7.651801022252517015 z final -11.414512965941838729 11.414512965941838729 xy final 0.0084243953569335654902 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 7.651801022252517015 z final -11.414512965941838729 11.414512965941838729 xy final 0.0084243953569335654902 xz final 0.0076122135179750366127 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8601412941201322937 5.8601412941201322937 y final -7.651801022252517015 7.651801022252517015 z final -11.414512965941838729 11.414512965941838729 xy final 0.0084243953569335654902 xz final 0.0076122135179750366127 yz final -0.0016055581588581815857 remap Changing box ... triclinic box = (-5.8601413 -7.6498804 -11.411648) to (5.8601413 7.6498804 11.411648) with tilt (0.0084222808 0.0076103028 -0.0016051552) triclinic box = (-5.8601413 -7.651801 -11.411648) to (5.8601413 7.651801 11.411648) with tilt (0.0084222808 0.0076103028 -0.0016051552) triclinic box = (-5.8601413 -7.651801 -11.414513) to (5.8601413 7.651801 11.414513) with tilt (0.0084222808 0.0076103028 -0.0016051552) triclinic box = (-5.8601413 -7.651801 -11.414513) to (5.8601413 7.651801 11.414513) with tilt (0.0084243954 0.0076103028 -0.0016051552) triclinic box = (-5.8601413 -7.651801 -11.414513) to (5.8601413 7.651801 11.414513) with tilt (0.0084243954 0.0076122135 -0.0016051552) triclinic box = (-5.8601413 -7.651801 -11.414513) to (5.8601413 7.651801 11.414513) with tilt (0.0084243954 0.0076122135 -0.0016055582) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2933064 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002306086 estimated relative force accuracy = 6.9447094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.24567472 -2.7358197 55206.854 16491.902 22247.522 -240.44527 462.89991 10.317546 -63.089502 54484.928 16276.242 21956.597 -237.30103 456.84669 10.182626 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173744 ave 173744 max 173744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173744 Ave neighs/atom = 493.59091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 30905.922375590289448 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 7.6537216550392264125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 7.6537216550392264125 z final -11.41737805453770882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 7.6537216550392264125 z final -11.41737805453770882 11.41737805453770882 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 7.6537216550392264125 z final -11.41737805453770882 11.41737805453770882 xy final 0.0084265099140010697037 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 7.6537216550392264125 z final -11.41737805453770882 11.41737805453770882 xy final 0.0084265099140010697037 xz final 0.0076141242141391863099 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8616122131196606304 5.8616122131196606304 y final -7.6537216550392264125 7.6537216550392264125 z final -11.41737805453770882 11.41737805453770882 xy final 0.0084265099140010697037 xz final 0.0076141242141391863099 yz final -0.0016059611604040797093 remap Changing box ... triclinic box = (-5.8616122 -7.651801 -11.414513) to (5.8616122 7.651801 11.414513) with tilt (0.0084243954 0.0076122135 -0.0016055582) triclinic box = (-5.8616122 -7.6537217 -11.414513) to (5.8616122 7.6537217 11.414513) with tilt (0.0084243954 0.0076122135 -0.0016055582) triclinic box = (-5.8616122 -7.6537217 -11.417378) to (5.8616122 7.6537217 11.417378) with tilt (0.0084243954 0.0076122135 -0.0016055582) triclinic box = (-5.8616122 -7.6537217 -11.417378) to (5.8616122 7.6537217 11.417378) with tilt (0.0084265099 0.0076122135 -0.0016055582) triclinic box = (-5.8616122 -7.6537217 -11.417378) to (5.8616122 7.6537217 11.417378) with tilt (0.0084265099 0.0076141242 -0.0016055582) triclinic box = (-5.8616122 -7.6537217 -11.417378) to (5.8616122 7.6537217 11.417378) with tilt (0.0084265099 0.0076141242 -0.0016059612) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29329388 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023076633 estimated relative force accuracy = 6.9494596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.2303174 -2.7359858 54018.92 15387.459 21147.343 -226.24647 465.53203 0.93674752 -63.093332 53312.529 15186.241 20870.805 -223.2879 459.44439 0.92449792 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173594 ave 173594 max 173594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173594 Ave neighs/atom = 493.16477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29789.858439980933326 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 7.6556422878259366982 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 7.6556422878259366982 z final -11.420243143133577135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 7.6556422878259366982 z final -11.420243143133577135 11.420243143133577135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 7.6556422878259366982 z final -11.420243143133577135 11.420243143133577135 xy final 0.0084286244710685739173 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 7.6556422878259366982 z final -11.420243143133577135 11.420243143133577135 xy final 0.0084286244710685739173 xz final 0.0076160349103033377419 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8630831321191889671 5.8630831321191889671 y final -7.6556422878259366982 7.6556422878259366982 z final -11.420243143133577135 11.420243143133577135 xy final 0.0084286244710685739173 xz final 0.0076160349103033377419 yz final -0.001606364161949977833 remap Changing box ... triclinic box = (-5.8630831 -7.6537217 -11.417378) to (5.8630831 7.6537217 11.417378) with tilt (0.0084265099 0.0076141242 -0.0016059612) triclinic box = (-5.8630831 -7.6556423 -11.417378) to (5.8630831 7.6556423 11.417378) with tilt (0.0084265099 0.0076141242 -0.0016059612) triclinic box = (-5.8630831 -7.6556423 -11.420243) to (5.8630831 7.6556423 11.420243) with tilt (0.0084265099 0.0076141242 -0.0016059612) triclinic box = (-5.8630831 -7.6556423 -11.420243) to (5.8630831 7.6556423 11.420243) with tilt (0.0084286245 0.0076141242 -0.0016059612) triclinic box = (-5.8630831 -7.6556423 -11.420243) to (5.8630831 7.6556423 11.420243) with tilt (0.0084286245 0.0076160349 -0.0016059612) triclinic box = (-5.8630831 -7.6556423 -11.420243) to (5.8630831 7.6556423 11.420243) with tilt (0.0084286245 0.0076160349 -0.0016063642) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29328137 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023092416 estimated relative force accuracy = 6.9542126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.21496059 -2.7361458 52833.735 14285.685 20049.955 -211.88569 468.43982 -8.285398 -63.097022 52142.843 14098.875 19787.767 -209.11492 462.31416 -8.177052 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173140 ave 173140 max 173140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173140 Ave neighs/atom = 491.875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28676.494820095667819 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 7.6575629206126469839 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 7.6575629206126469839 z final -11.423108231729447226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 7.6575629206126469839 z final -11.423108231729447226 11.423108231729447226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 7.6575629206126469839 z final -11.423108231729447226 11.423108231729447226 xy final 0.0084307390281360763962 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 7.6575629206126469839 z final -11.423108231729447226 11.423108231729447226 xy final 0.0084307390281360763962 xz final 0.0076179456064674874391 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8645540511187173038 5.8645540511187173038 y final -7.6575629206126469839 7.6575629206126469839 z final -11.423108231729447226 11.423108231729447226 xy final 0.0084307390281360763962 xz final 0.0076179456064674874391 yz final -0.0016067671634958759566 remap Changing box ... triclinic box = (-5.8645541 -7.6556423 -11.420243) to (5.8645541 7.6556423 11.420243) with tilt (0.0084286245 0.0076160349 -0.0016063642) triclinic box = (-5.8645541 -7.6575629 -11.420243) to (5.8645541 7.6575629 11.420243) with tilt (0.0084286245 0.0076160349 -0.0016063642) triclinic box = (-5.8645541 -7.6575629 -11.423108) to (5.8645541 7.6575629 11.423108) with tilt (0.0084286245 0.0076160349 -0.0016063642) triclinic box = (-5.8645541 -7.6575629 -11.423108) to (5.8645541 7.6575629 11.423108) with tilt (0.008430739 0.0076160349 -0.0016063642) triclinic box = (-5.8645541 -7.6575629 -11.423108) to (5.8645541 7.6575629 11.423108) with tilt (0.008430739 0.0076179456 -0.0016063642) triclinic box = (-5.8645541 -7.6575629 -11.423108) to (5.8645541 7.6575629 11.423108) with tilt (0.008430739 0.0076179456 -0.0016067672) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29326886 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023108209 estimated relative force accuracy = 6.9589684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.19960649 -2.7362989 51651.512 13187.01 18955.442 -197.57428 471.28729 -17.491617 -63.100553 50976.079 13014.567 18707.566 -194.99066 465.1244 -17.262884 Loop time of 5.9e-07 on 1 procs for 0 steps with 352 atoms 508.5% 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 | | 5.9e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173010 ave 173010 max 173010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173010 Ave neighs/atom = 491.50568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27566.070788615030324 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 7.6594835533993563814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 7.6594835533993563814 z final -11.425973320325315541 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 7.6594835533993563814 z final -11.425973320325315541 11.425973320325315541 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 7.6594835533993563814 z final -11.425973320325315541 11.425973320325315541 xy final 0.0084328535852035806097 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 7.6594835533993563814 z final -11.425973320325315541 11.425973320325315541 xy final 0.0084328535852035806097 xz final 0.0076198563026316380037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8660249701182456405 5.8660249701182456405 y final -7.6594835533993563814 7.6594835533993563814 z final -11.425973320325315541 11.425973320325315541 xy final 0.0084328535852035806097 xz final 0.0076198563026316380037 yz final -0.0016071701650417740802 remap Changing box ... triclinic box = (-5.866025 -7.6575629 -11.423108) to (5.866025 7.6575629 11.423108) with tilt (0.008430739 0.0076179456 -0.0016067672) triclinic box = (-5.866025 -7.6594836 -11.423108) to (5.866025 7.6594836 11.423108) with tilt (0.008430739 0.0076179456 -0.0016067672) triclinic box = (-5.866025 -7.6594836 -11.425973) to (5.866025 7.6594836 11.425973) with tilt (0.008430739 0.0076179456 -0.0016067672) triclinic box = (-5.866025 -7.6594836 -11.425973) to (5.866025 7.6594836 11.425973) with tilt (0.0084328536 0.0076179456 -0.0016067672) triclinic box = (-5.866025 -7.6594836 -11.425973) to (5.866025 7.6594836 11.425973) with tilt (0.0084328536 0.0076198563 -0.0016067672) triclinic box = (-5.866025 -7.6594836 -11.425973) to (5.866025 7.6594836 11.425973) with tilt (0.0084328536 0.0076198563 -0.0016071702) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29325635 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002312401 estimated relative force accuracy = 6.963727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.18425242 -2.7364463 50471.905 12091.312 17863.147 -183.30368 473.94348 -26.906494 -63.103952 49811.897 11933.197 17629.556 -180.90667 467.74585 -26.554645 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172840 ave 172840 max 172840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172840 Ave neighs/atom = 491.02273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26458.216852234421822 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 7.6614041861860666671 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 7.6614041861860666671 z final -11.428838408921183856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 7.6614041861860666671 z final -11.428838408921183856 11.428838408921183856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 7.6614041861860666671 z final -11.428838408921183856 11.428838408921183856 xy final 0.0084349681422710830886 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 7.6614041861860666671 z final -11.428838408921183856 11.428838408921183856 xy final 0.0084349681422710830886 xz final 0.0076217669987957877009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8674958891177730891 5.8674958891177730891 y final -7.6614041861860666671 7.6614041861860666671 z final -11.428838408921183856 11.428838408921183856 xy final 0.0084349681422710830886 xz final 0.0076217669987957877009 yz final -0.0016075731665876722039 remap Changing box ... triclinic box = (-5.8674959 -7.6594836 -11.425973) to (5.8674959 7.6594836 11.425973) with tilt (0.0084328536 0.0076198563 -0.0016071702) triclinic box = (-5.8674959 -7.6614042 -11.425973) to (5.8674959 7.6614042 11.425973) with tilt (0.0084328536 0.0076198563 -0.0016071702) triclinic box = (-5.8674959 -7.6614042 -11.428838) to (5.8674959 7.6614042 11.428838) with tilt (0.0084328536 0.0076198563 -0.0016071702) triclinic box = (-5.8674959 -7.6614042 -11.428838) to (5.8674959 7.6614042 11.428838) with tilt (0.0084349681 0.0076198563 -0.0016071702) triclinic box = (-5.8674959 -7.6614042 -11.428838) to (5.8674959 7.6614042 11.428838) with tilt (0.0084349681 0.007621767 -0.0016071702) triclinic box = (-5.8674959 -7.6614042 -11.428838) to (5.8674959 7.6614042 11.428838) with tilt (0.0084349681 0.007621767 -0.0016075732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29324385 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023139821 estimated relative force accuracy = 6.9684884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.16890082 -2.7365868 49295.25 10998.16 16774.147 -169.11166 476.50724 -36.149391 -63.10719 48650.629 10854.34 16554.796 -166.90024 470.27609 -35.676675 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172708 ave 172708 max 172708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172708 Ave neighs/atom = 490.64773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25353.255001746561902 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 7.6633248189727769528 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 7.6633248189727769528 z final -11.431703497517053947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 7.6633248189727769528 z final -11.431703497517053947 11.431703497517053947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 7.6633248189727769528 z final -11.431703497517053947 11.431703497517053947 xy final 0.0084370826993385873022 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 7.6633248189727769528 z final -11.431703497517053947 11.431703497517053947 xy final 0.0084370826993385873022 xz final 0.0076236776949599391329 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.868966808117302314 5.868966808117302314 y final -7.6633248189727769528 7.6633248189727769528 z final -11.431703497517053947 11.431703497517053947 xy final 0.0084370826993385873022 xz final 0.0076236776949599391329 yz final -0.0016079761681335705444 remap Changing box ... triclinic box = (-5.8689668 -7.6614042 -11.428838) to (5.8689668 7.6614042 11.428838) with tilt (0.0084349681 0.007621767 -0.0016075732) triclinic box = (-5.8689668 -7.6633248 -11.428838) to (5.8689668 7.6633248 11.428838) with tilt (0.0084349681 0.007621767 -0.0016075732) triclinic box = (-5.8689668 -7.6633248 -11.431703) to (5.8689668 7.6633248 11.431703) with tilt (0.0084349681 0.007621767 -0.0016075732) triclinic box = (-5.8689668 -7.6633248 -11.431703) to (5.8689668 7.6633248 11.431703) with tilt (0.0084370827 0.007621767 -0.0016075732) triclinic box = (-5.8689668 -7.6633248 -11.431703) to (5.8689668 7.6633248 11.431703) with tilt (0.0084370827 0.0076236777 -0.0016075732) triclinic box = (-5.8689668 -7.6633248 -11.431703) to (5.8689668 7.6633248 11.431703) with tilt (0.0084370827 0.0076236777 -0.0016079762) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29323134 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023155641 estimated relative force accuracy = 6.9732526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.15355095 -2.7367233 48121.188 9908.0114 15685.844 -154.84019 479.29708 -45.572613 -63.110339 47491.92 9778.447 15480.724 -152.81539 473.02944 -44.976672 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 468.0% 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172576 ave 172576 max 172576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172576 Ave neighs/atom = 490.27273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24250.363713856902905 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 7.6652454517594863503 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 7.6652454517594863503 z final -11.434568586112922262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 7.6652454517594863503 z final -11.434568586112922262 11.434568586112922262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 7.6652454517594863503 z final -11.434568586112922262 11.434568586112922262 xy final 0.008439197256406089781 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 7.6652454517594863503 z final -11.434568586112922262 11.434568586112922262 xy final 0.008439197256406089781 xz final 0.0076255883911240888301 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8704377271168297625 5.8704377271168297625 y final -7.6652454517594863503 7.6652454517594863503 z final -11.434568586112922262 11.434568586112922262 xy final 0.008439197256406089781 xz final 0.0076255883911240888301 yz final -0.001608379169679468668 remap Changing box ... triclinic box = (-5.8704377 -7.6633248 -11.431703) to (5.8704377 7.6633248 11.431703) with tilt (0.0084370827 0.0076236777 -0.0016079762) triclinic box = (-5.8704377 -7.6652455 -11.431703) to (5.8704377 7.6652455 11.431703) with tilt (0.0084370827 0.0076236777 -0.0016079762) triclinic box = (-5.8704377 -7.6652455 -11.434569) to (5.8704377 7.6652455 11.434569) with tilt (0.0084370827 0.0076236777 -0.0016079762) triclinic box = (-5.8704377 -7.6652455 -11.434569) to (5.8704377 7.6652455 11.434569) with tilt (0.0084391973 0.0076236777 -0.0016079762) triclinic box = (-5.8704377 -7.6652455 -11.434569) to (5.8704377 7.6652455 11.434569) with tilt (0.0084391973 0.0076255884 -0.0016079762) triclinic box = (-5.8704377 -7.6652455 -11.434569) to (5.8704377 7.6652455 11.434569) with tilt (0.0084391973 0.0076255884 -0.0016083792) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29321884 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023171471 estimated relative force accuracy = 6.9780196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.13820175 -2.7368528 46950.222 8820.5198 14600.759 -140.51463 482.18669 -55.057341 -63.113326 46336.266 8705.1762 14409.829 -138.67715 475.88127 -54.337371 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 1307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172452 ave 172452 max 172452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172452 Ave neighs/atom = 489.92045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23150.423771522131574 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 7.667166084546196636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 7.667166084546196636 z final -11.437433674708790576 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 7.667166084546196636 z final -11.437433674708790576 11.437433674708790576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 7.667166084546196636 z final -11.437433674708790576 11.437433674708790576 xy final 0.0084413118134735939946 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 7.667166084546196636 z final -11.437433674708790576 11.437433674708790576 xy final 0.0084413118134735939946 xz final 0.0076274990872882393947 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8719086461163580992 5.8719086461163580992 y final -7.667166084546196636 7.667166084546196636 z final -11.437433674708790576 11.437433674708790576 xy final 0.0084413118134735939946 xz final 0.0076274990872882393947 yz final -0.0016087821712253665748 remap Changing box ... triclinic box = (-5.8719086 -7.6652455 -11.434569) to (5.8719086 7.6652455 11.434569) with tilt (0.0084391973 0.0076255884 -0.0016083792) triclinic box = (-5.8719086 -7.6671661 -11.434569) to (5.8719086 7.6671661 11.434569) with tilt (0.0084391973 0.0076255884 -0.0016083792) triclinic box = (-5.8719086 -7.6671661 -11.437434) to (5.8719086 7.6671661 11.437434) with tilt (0.0084391973 0.0076255884 -0.0016083792) triclinic box = (-5.8719086 -7.6671661 -11.437434) to (5.8719086 7.6671661 11.437434) with tilt (0.0084413118 0.0076255884 -0.0016083792) triclinic box = (-5.8719086 -7.6671661 -11.437434) to (5.8719086 7.6671661 11.437434) with tilt (0.0084413118 0.0076274991 -0.0016083792) triclinic box = (-5.8719086 -7.6671661 -11.437434) to (5.8719086 7.6671661 11.437434) with tilt (0.0084413118 0.0076274991 -0.0016087822) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29320633 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002318731 estimated relative force accuracy = 6.9827894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.12285331 -2.7369765 45781.989 7736.2286 13517.62 -126.37711 484.99292 -64.53029 -63.116177 45183.31 7635.064 13340.854 -124.72451 478.65079 -63.686444 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 atoms 507.6% 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 | | 5.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172324 ave 172324 max 172324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172324 Ave neighs/atom = 489.55682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22053.076010293450963 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 7.6690867173329060336 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 7.6690867173329060336 z final -11.440298763304658891 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 7.6690867173329060336 z final -11.440298763304658891 11.440298763304658891 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 7.6690867173329060336 z final -11.440298763304658891 11.440298763304658891 xy final 0.0084434263705410964734 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 7.6690867173329060336 z final -11.440298763304658891 11.440298763304658891 xy final 0.0084434263705410964734 xz final 0.0076294097834523890919 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8733795651158855478 5.8733795651158855478 y final -7.6690867173329060336 7.6690867173329060336 z final -11.440298763304658891 11.440298763304658891 xy final 0.0084434263705410964734 xz final 0.0076294097834523890919 yz final -0.0016091851727712646984 remap Changing box ... triclinic box = (-5.8733796 -7.6671661 -11.437434) to (5.8733796 7.6671661 11.437434) with tilt (0.0084413118 0.0076274991 -0.0016087822) triclinic box = (-5.8733796 -7.6690867 -11.437434) to (5.8733796 7.6690867 11.437434) with tilt (0.0084413118 0.0076274991 -0.0016087822) triclinic box = (-5.8733796 -7.6690867 -11.440299) to (5.8733796 7.6690867 11.440299) with tilt (0.0084413118 0.0076274991 -0.0016087822) triclinic box = (-5.8733796 -7.6690867 -11.440299) to (5.8733796 7.6690867 11.440299) with tilt (0.0084434264 0.0076274991 -0.0016087822) triclinic box = (-5.8733796 -7.6690867 -11.440299) to (5.8733796 7.6690867 11.440299) with tilt (0.0084434264 0.0076294098 -0.0016087822) triclinic box = (-5.8733796 -7.6690867 -11.440299) to (5.8733796 7.6690867 11.440299) with tilt (0.0084434264 0.0076294098 -0.0016091852) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29319383 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023203158 estimated relative force accuracy = 6.987562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.10750673 -2.7370942 44616.563 6654.4048 12436.942 -112.2274 487.96819 -73.916292 -63.118893 44033.124 6567.3869 12274.307 -110.75983 481.58716 -72.949709 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172172 ave 172172 max 172172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172172 Ave neighs/atom = 489.125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20958.272623729742918 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 7.6710073501196172074 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 7.6710073501196172074 z final -11.443163851900528982 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 7.6710073501196172074 z final -11.443163851900528982 11.443163851900528982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 7.6710073501196172074 z final -11.443163851900528982 11.443163851900528982 xy final 0.008445540927608600687 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 7.6710073501196172074 z final -11.443163851900528982 11.443163851900528982 xy final 0.008445540927608600687 xz final 0.0076313204796165405239 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8748504841154147726 5.8748504841154147726 y final -7.6710073501196172074 7.6710073501196172074 z final -11.443163851900528982 11.443163851900528982 xy final 0.008445540927608600687 xz final 0.0076313204796165405239 yz final -0.0016095881743171630389 remap Changing box ... triclinic box = (-5.8748505 -7.6690867 -11.440299) to (5.8748505 7.6690867 11.440299) with tilt (0.0084434264 0.0076294098 -0.0016091852) triclinic box = (-5.8748505 -7.6710074 -11.440299) to (5.8748505 7.6710074 11.440299) with tilt (0.0084434264 0.0076294098 -0.0016091852) triclinic box = (-5.8748505 -7.6710074 -11.443164) to (5.8748505 7.6710074 11.443164) with tilt (0.0084434264 0.0076294098 -0.0016091852) triclinic box = (-5.8748505 -7.6710074 -11.443164) to (5.8748505 7.6710074 11.443164) with tilt (0.0084455409 0.0076294098 -0.0016091852) triclinic box = (-5.8748505 -7.6710074 -11.443164) to (5.8748505 7.6710074 11.443164) with tilt (0.0084455409 0.0076313205 -0.0016091852) triclinic box = (-5.8748505 -7.6710074 -11.443164) to (5.8748505 7.6710074 11.443164) with tilt (0.0084455409 0.0076313205 -0.0016095882) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29318133 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023219015 estimated relative force accuracy = 6.9923374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.092173268 -2.7372066 43453.93 5575.555 11358.16 -97.966342 490.69173 -83.32037 -63.121484 42885.694 5502.645 11209.632 -96.685262 484.27508 -82.230812 Loop time of 8.02e-07 on 1 procs for 0 steps with 352 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172008 ave 172008 max 172008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172008 Ave neighs/atom = 488.65909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19865.990405208234733 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 7.672927982906326605 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 7.672927982906326605 z final -11.446028940496397297 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 7.672927982906326605 z final -11.446028940496397297 11.446028940496397297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 7.672927982906326605 z final -11.446028940496397297 11.446028940496397297 xy final 0.0084476554846761031659 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 7.672927982906326605 z final -11.446028940496397297 11.446028940496397297 xy final 0.0084476554846761031659 xz final 0.0076332311757806902211 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8763214031149422212 5.8763214031149422212 y final -7.672927982906326605 7.672927982906326605 z final -11.446028940496397297 11.446028940496397297 xy final 0.0084476554846761031659 xz final 0.0076332311757806902211 yz final -0.0016099911758630611625 remap Changing box ... triclinic box = (-5.8763214 -7.6710074 -11.443164) to (5.8763214 7.6710074 11.443164) with tilt (0.0084455409 0.0076313205 -0.0016095882) triclinic box = (-5.8763214 -7.672928 -11.443164) to (5.8763214 7.672928 11.443164) with tilt (0.0084455409 0.0076313205 -0.0016095882) triclinic box = (-5.8763214 -7.672928 -11.446029) to (5.8763214 7.672928 11.446029) with tilt (0.0084455409 0.0076313205 -0.0016095882) triclinic box = (-5.8763214 -7.672928 -11.446029) to (5.8763214 7.672928 11.446029) with tilt (0.0084476555 0.0076313205 -0.0016095882) triclinic box = (-5.8763214 -7.672928 -11.446029) to (5.8763214 7.672928 11.446029) with tilt (0.0084476555 0.0076332312 -0.0016095882) triclinic box = (-5.8763214 -7.672928 -11.446029) to (5.8763214 7.672928 11.446029) with tilt (0.0084476555 0.0076332312 -0.0016099912) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29316883 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023234882 estimated relative force accuracy = 6.9971156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.076830009 -2.737312 42294.182 4499.5368 10282.13 -83.896396 493.51569 -92.407789 -63.123916 41741.112 4440.6976 10147.673 -82.799305 487.06212 -91.199397 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171880 ave 171880 max 171880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171880 Ave neighs/atom = 488.29545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18776.494351646440919 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 7.6748486156930360025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 7.6748486156930360025 z final -11.448894029092267388 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 7.6748486156930360025 z final -11.448894029092267388 11.448894029092267388 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 7.6748486156930360025 z final -11.448894029092267388 11.448894029092267388 xy final 0.0084497700417436073794 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 7.6748486156930360025 z final -11.448894029092267388 11.448894029092267388 xy final 0.0084497700417436073794 xz final 0.0076351418719448407857 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8777923221144705579 5.8777923221144705579 y final -7.6748486156930360025 7.6748486156930360025 z final -11.448894029092267388 11.448894029092267388 xy final 0.0084497700417436073794 xz final 0.0076351418719448407857 yz final -0.0016103941774089592862 remap Changing box ... triclinic box = (-5.8777923 -7.672928 -11.446029) to (5.8777923 7.672928 11.446029) with tilt (0.0084476555 0.0076332312 -0.0016099912) triclinic box = (-5.8777923 -7.6748486 -11.446029) to (5.8777923 7.6748486 11.446029) with tilt (0.0084476555 0.0076332312 -0.0016099912) triclinic box = (-5.8777923 -7.6748486 -11.448894) to (5.8777923 7.6748486 11.448894) with tilt (0.0084476555 0.0076332312 -0.0016099912) triclinic box = (-5.8777923 -7.6748486 -11.448894) to (5.8777923 7.6748486 11.448894) with tilt (0.00844977 0.0076332312 -0.0016099912) triclinic box = (-5.8777923 -7.6748486 -11.448894) to (5.8777923 7.6748486 11.448894) with tilt (0.00844977 0.0076351419 -0.0016099912) triclinic box = (-5.8777923 -7.6748486 -11.448894) to (5.8777923 7.6748486 11.448894) with tilt (0.00844977 0.0076351419 -0.0016103942) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29315633 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023250758 estimated relative force accuracy = 7.0018966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.06148635 -2.737411 41137.343 3426.2741 9208.9683 -69.69351 496.03264 -101.37509 -63.126198 40599.401 3381.4696 9088.545 -68.782146 489.54615 -100.04944 Loop time of 6.02e-07 on 1 procs for 0 steps with 352 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171746 ave 171746 max 171746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171746 Ave neighs/atom = 487.91477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17689.805242045295017 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 7.6767692484797462882 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 7.6767692484797462882 z final -11.451759117688135703 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 7.6767692484797462882 z final -11.451759117688135703 11.451759117688135703 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 7.6767692484797462882 z final -11.451759117688135703 11.451759117688135703 xy final 0.0084518845988111098583 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 7.6767692484797462882 z final -11.451759117688135703 11.451759117688135703 xy final 0.0084518845988111098583 xz final 0.0076370525681089904829 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8792632411139980064 5.8792632411139980064 y final -7.6767692484797462882 7.6767692484797462882 z final -11.451759117688135703 11.451759117688135703 xy final 0.0084518845988111098583 xz final 0.0076370525681089904829 yz final -0.0016107971789548574098 remap Changing box ... triclinic box = (-5.8792632 -7.6748486 -11.448894) to (5.8792632 7.6748486 11.448894) with tilt (0.00844977 0.0076351419 -0.0016103942) triclinic box = (-5.8792632 -7.6767692 -11.448894) to (5.8792632 7.6767692 11.448894) with tilt (0.00844977 0.0076351419 -0.0016103942) triclinic box = (-5.8792632 -7.6767692 -11.451759) to (5.8792632 7.6767692 11.451759) with tilt (0.00844977 0.0076351419 -0.0016103942) triclinic box = (-5.8792632 -7.6767692 -11.451759) to (5.8792632 7.6767692 11.451759) with tilt (0.0084518846 0.0076351419 -0.0016103942) triclinic box = (-5.8792632 -7.6767692 -11.451759) to (5.8792632 7.6767692 11.451759) with tilt (0.0084518846 0.0076370526 -0.0016103942) triclinic box = (-5.8792632 -7.6767692 -11.451759) to (5.8792632 7.6767692 11.451759) with tilt (0.0084518846 0.0076370526 -0.0016107972) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29314383 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023266643 estimated relative force accuracy = 7.0066804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.046145037 -2.7375045 39983.059 2355.8592 8137.6041 -55.545117 498.67399 -110.50111 -63.128353 39460.211 2325.0522 8031.1908 -54.818768 492.15297 -109.05612 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171626 ave 171626 max 171626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171626 Ave neighs/atom = 487.57386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16605.484719408716046 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 7.6786898812664565739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 7.6786898812664565739 z final -11.454624206284005794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 7.6786898812664565739 z final -11.454624206284005794 11.454624206284005794 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 7.6786898812664565739 z final -11.454624206284005794 11.454624206284005794 xy final 0.0084539991558786140718 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 7.6786898812664565739 z final -11.454624206284005794 11.454624206284005794 xy final 0.0084539991558786140718 xz final 0.0076389632642731419149 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8807341601135272313 5.8807341601135272313 y final -7.6786898812664565739 7.6786898812664565739 z final -11.454624206284005794 11.454624206284005794 xy final 0.0084539991558786140718 xz final 0.0076389632642731419149 yz final -0.0016112001805007555334 remap Changing box ... triclinic box = (-5.8807342 -7.6767692 -11.451759) to (5.8807342 7.6767692 11.451759) with tilt (0.0084518846 0.0076370526 -0.0016107972) triclinic box = (-5.8807342 -7.6786899 -11.451759) to (5.8807342 7.6786899 11.451759) with tilt (0.0084518846 0.0076370526 -0.0016107972) triclinic box = (-5.8807342 -7.6786899 -11.454624) to (5.8807342 7.6786899 11.454624) with tilt (0.0084518846 0.0076370526 -0.0016107972) triclinic box = (-5.8807342 -7.6786899 -11.454624) to (5.8807342 7.6786899 11.454624) with tilt (0.0084539992 0.0076370526 -0.0016107972) triclinic box = (-5.8807342 -7.6786899 -11.454624) to (5.8807342 7.6786899 11.454624) with tilt (0.0084539992 0.0076389633 -0.0016107972) triclinic box = (-5.8807342 -7.6786899 -11.454624) to (5.8807342 7.6786899 11.454624) with tilt (0.0084539992 0.0076389633 -0.0016112002) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29313133 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023282538 estimated relative force accuracy = 7.011467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.030804614 -2.7375923 38831.662 1288.3584 7068.2744 -41.394608 501.54329 -119.73035 -63.130378 38323.871 1271.5108 6975.8445 -40.853302 494.98474 -118.16467 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171490 ave 171490 max 171490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171490 Ave neighs/atom = 487.1875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15523.742010366893737 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 7.6806105140531668596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 7.6806105140531668596 z final -11.457489294879874109 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 7.6806105140531668596 z final -11.457489294879874109 11.457489294879874109 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 7.6806105140531668596 z final -11.457489294879874109 11.457489294879874109 xy final 0.0084561137129461182854 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 7.6806105140531668596 z final -11.457489294879874109 11.457489294879874109 xy final 0.0084561137129461182854 xz final 0.0076408739604372916121 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8822050791130546799 5.8822050791130546799 y final -7.6806105140531668596 7.6806105140531668596 z final -11.457489294879874109 11.457489294879874109 xy final 0.0084561137129461182854 xz final 0.0076408739604372916121 yz final -0.0016116031820466536571 remap Changing box ... triclinic box = (-5.8822051 -7.6786899 -11.454624) to (5.8822051 7.6786899 11.454624) with tilt (0.0084539992 0.0076389633 -0.0016112002) triclinic box = (-5.8822051 -7.6806105 -11.454624) to (5.8822051 7.6806105 11.454624) with tilt (0.0084539992 0.0076389633 -0.0016112002) triclinic box = (-5.8822051 -7.6806105 -11.457489) to (5.8822051 7.6806105 11.457489) with tilt (0.0084539992 0.0076389633 -0.0016112002) triclinic box = (-5.8822051 -7.6806105 -11.457489) to (5.8822051 7.6806105 11.457489) with tilt (0.0084561137 0.0076389633 -0.0016112002) triclinic box = (-5.8822051 -7.6806105 -11.457489) to (5.8822051 7.6806105 11.457489) with tilt (0.0084561137 0.007640874 -0.0016112002) triclinic box = (-5.8822051 -7.6806105 -11.457489) to (5.8822051 7.6806105 11.457489) with tilt (0.0084561137 0.007640874 -0.0016116032) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29311883 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023298441 estimated relative force accuracy = 7.0162565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.015464823 -2.7376728 37683.085 223.49021 6002.1559 -27.44516 504.50094 -129.06308 -63.132235 37190.314 220.56769 5923.6673 -27.086267 497.90371 -127.37536 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171368 ave 171368 max 171368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171368 Ave neighs/atom = 486.84091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14444.849552774219774 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 7.6825311468398762571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 7.6825311468398762571 z final -11.460354383475742424 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 7.6825311468398762571 z final -11.460354383475742424 11.460354383475742424 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 7.6825311468398762571 z final -11.460354383475742424 11.460354383475742424 xy final 0.0084582282700136207643 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 7.6825311468398762571 z final -11.460354383475742424 11.460354383475742424 xy final 0.0084582282700136207643 xz final 0.0076427846566014421767 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8836759981125830166 5.8836759981125830166 y final -7.6825311468398762571 7.6825311468398762571 z final -11.460354383475742424 11.460354383475742424 xy final 0.0084582282700136207643 xz final 0.0076427846566014421767 yz final -0.0016120061835925517807 remap Changing box ... triclinic box = (-5.883676 -7.6806105 -11.457489) to (5.883676 7.6806105 11.457489) with tilt (0.0084561137 0.007640874 -0.0016116032) triclinic box = (-5.883676 -7.6825311 -11.457489) to (5.883676 7.6825311 11.457489) with tilt (0.0084561137 0.007640874 -0.0016116032) triclinic box = (-5.883676 -7.6825311 -11.460354) to (5.883676 7.6825311 11.460354) with tilt (0.0084561137 0.007640874 -0.0016116032) triclinic box = (-5.883676 -7.6825311 -11.460354) to (5.883676 7.6825311 11.460354) with tilt (0.0084582283 0.007640874 -0.0016116032) triclinic box = (-5.883676 -7.6825311 -11.460354) to (5.883676 7.6825311 11.460354) with tilt (0.0084582283 0.0076427847 -0.0016116032) triclinic box = (-5.883676 -7.6825311 -11.460354) to (5.883676 7.6825311 11.460354) with tilt (0.0084582283 0.0076427847 -0.0016120062) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29310634 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023314355 estimated relative force accuracy = 7.0210487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.0014240341 -2.7377479 36537.177 -838.5579 4937.8831 -13.458698 507.33347 -138.15746 -63.133967 36059.39 -827.5923 4873.3117 -13.282702 500.6992 -136.35081 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171246 ave 171246 max 171246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171246 Ave neighs/atom = 486.49432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13368.369700116834792 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 7.6844517796265865428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 7.6844517796265865428 z final -11.463219472071612515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 7.6844517796265865428 z final -11.463219472071612515 11.463219472071612515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 7.6844517796265865428 z final -11.463219472071612515 11.463219472071612515 xy final 0.0084603428270811249778 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 7.6844517796265865428 z final -11.463219472071612515 11.463219472071612515 xy final 0.0084603428270811249778 xz final 0.0076446953527655936086 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8851469171121113533 5.8851469171121113533 y final -7.6844517796265865428 7.6844517796265865428 z final -11.463219472071612515 11.463219472071612515 xy final 0.0084603428270811249778 xz final 0.0076446953527655936086 yz final -0.0016124091851384501212 remap Changing box ... triclinic box = (-5.8851469 -7.6825311 -11.460354) to (5.8851469 7.6825311 11.460354) with tilt (0.0084582283 0.0076427847 -0.0016120062) triclinic box = (-5.8851469 -7.6844518 -11.460354) to (5.8851469 7.6844518 11.460354) with tilt (0.0084582283 0.0076427847 -0.0016120062) triclinic box = (-5.8851469 -7.6844518 -11.463219) to (5.8851469 7.6844518 11.463219) with tilt (0.0084582283 0.0076427847 -0.0016120062) triclinic box = (-5.8851469 -7.6844518 -11.463219) to (5.8851469 7.6844518 11.463219) with tilt (0.0084603428 0.0076427847 -0.0016120062) triclinic box = (-5.8851469 -7.6844518 -11.463219) to (5.8851469 7.6844518 11.463219) with tilt (0.0084603428 0.0076446954 -0.0016120062) triclinic box = (-5.8851469 -7.6844518 -11.463219) to (5.8851469 7.6844518 11.463219) with tilt (0.0084603428 0.0076446954 -0.0016124092) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29309384 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023330277 estimated relative force accuracy = 7.0258437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.015210178 -2.7378174 35393.954 -1898.2418 3876.2537 0.53482128 510.3127 -147.32695 -63.135569 34931.117 -1873.419 3825.565 0.52782757 503.63947 -145.40039 Loop time of 6.62e-07 on 1 procs for 0 steps with 352 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 | | 6.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171112 ave 171112 max 171112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171112 Ave neighs/atom = 486.11364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12294.42095633279132 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 7.6863724124132959403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 7.6863724124132959403 z final -11.466084560667479053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 7.6863724124132959403 z final -11.466084560667479053 11.466084560667479053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 7.6863724124132959403 z final -11.466084560667479053 11.466084560667479053 xy final 0.0084624573841486274567 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 7.6863724124132959403 z final -11.466084560667479053 11.466084560667479053 xy final 0.0084624573841486274567 xz final 0.0076466060489297424385 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8866178361116388018 5.8866178361116388018 y final -7.6863724124132959403 7.6863724124132959403 z final -11.466084560667479053 11.466084560667479053 xy final 0.0084624573841486274567 xz final 0.0076466060489297424385 yz final -0.001612812186684348028 remap Changing box ... triclinic box = (-5.8866178 -7.6844518 -11.463219) to (5.8866178 7.6844518 11.463219) with tilt (0.0084603428 0.0076446954 -0.0016124092) triclinic box = (-5.8866178 -7.6863724 -11.463219) to (5.8866178 7.6863724 11.463219) with tilt (0.0084603428 0.0076446954 -0.0016124092) triclinic box = (-5.8866178 -7.6863724 -11.466085) to (5.8866178 7.6863724 11.466085) with tilt (0.0084603428 0.0076446954 -0.0016124092) triclinic box = (-5.8866178 -7.6863724 -11.466085) to (5.8866178 7.6863724 11.466085) with tilt (0.0084624574 0.0076446954 -0.0016124092) triclinic box = (-5.8866178 -7.6863724 -11.466085) to (5.8866178 7.6863724 11.466085) with tilt (0.0084624574 0.007646606 -0.0016124092) triclinic box = (-5.8866178 -7.6863724 -11.466085) to (5.8866178 7.6863724 11.466085) with tilt (0.0084624574 0.007646606 -0.0016128122) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29308135 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023346209 estimated relative force accuracy = 7.0306415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.03054529 -2.7378801 34253.973 -2955.0326 2816.6829 14.604981 513.17495 -156.39572 -63.137016 33806.043 -2916.3904 2779.8499 14.413995 506.46429 -154.35057 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171014 ave 171014 max 171014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171014 Ave neighs/atom = 485.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11223.167599410558978 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 7.688293045200006226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 7.688293045200006226 z final -11.468949649263349144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 7.688293045200006226 z final -11.468949649263349144 11.468949649263349144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 7.688293045200006226 z final -11.468949649263349144 11.468949649263349144 xy final 0.0084645719412161316703 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 7.688293045200006226 z final -11.468949649263349144 11.468949649263349144 xy final 0.0084645719412161316703 xz final 0.0076485167450938938705 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8880887551111680267 5.8880887551111680267 y final -7.688293045200006226 7.688293045200006226 z final -11.468949649263349144 11.468949649263349144 xy final 0.0084645719412161316703 xz final 0.0076485167450938938705 yz final -0.0016132151882302461516 remap Changing box ... triclinic box = (-5.8880888 -7.6863724 -11.466085) to (5.8880888 7.6863724 11.466085) with tilt (0.0084624574 0.007646606 -0.0016128122) triclinic box = (-5.8880888 -7.688293 -11.466085) to (5.8880888 7.688293 11.466085) with tilt (0.0084624574 0.007646606 -0.0016128122) triclinic box = (-5.8880888 -7.688293 -11.46895) to (5.8880888 7.688293 11.46895) with tilt (0.0084624574 0.007646606 -0.0016128122) triclinic box = (-5.8880888 -7.688293 -11.46895) to (5.8880888 7.688293 11.46895) with tilt (0.0084645719 0.007646606 -0.0016128122) triclinic box = (-5.8880888 -7.688293 -11.46895) to (5.8880888 7.688293 11.46895) with tilt (0.0084645719 0.0076485167 -0.0016128122) triclinic box = (-5.8880888 -7.688293 -11.46895) to (5.8880888 7.688293 11.46895) with tilt (0.0084645719 0.0076485167 -0.0016132152) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29306886 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002336215 estimated relative force accuracy = 7.0354421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.045881678 -2.7379355 33116.308 -4009.0526 1761.025 28.578514 515.83254 -165.46859 -63.138293 32683.255 -3956.6273 1737.9965 28.2048 509.08713 -163.3048 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170878 ave 170878 max 170878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170878 Ave neighs/atom = 485.44886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10154.874704731000747 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 7.6902136779867156235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 7.6902136779867156235 z final -11.471814737859217459 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 7.6902136779867156235 z final -11.471814737859217459 11.471814737859217459 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 7.6902136779867156235 z final -11.471814737859217459 11.471814737859217459 xy final 0.0084666864982836341491 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 7.6902136779867156235 z final -11.471814737859217459 11.471814737859217459 xy final 0.0084666864982836341491 xz final 0.0076504274412580427003 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8895596741106945871 5.8895596741106945871 y final -7.6902136779867156235 7.6902136779867156235 z final -11.471814737859217459 11.471814737859217459 xy final 0.0084666864982836341491 xz final 0.0076504274412580427003 yz final -0.0016136181897761440584 remap Changing box ... triclinic box = (-5.8895597 -7.688293 -11.46895) to (5.8895597 7.688293 11.46895) with tilt (0.0084645719 0.0076485167 -0.0016132152) triclinic box = (-5.8895597 -7.6902137 -11.46895) to (5.8895597 7.6902137 11.46895) with tilt (0.0084645719 0.0076485167 -0.0016132152) triclinic box = (-5.8895597 -7.6902137 -11.471815) to (5.8895597 7.6902137 11.471815) with tilt (0.0084645719 0.0076485167 -0.0016132152) triclinic box = (-5.8895597 -7.6902137 -11.471815) to (5.8895597 7.6902137 11.471815) with tilt (0.0084666865 0.0076485167 -0.0016132152) triclinic box = (-5.8895597 -7.6902137 -11.471815) to (5.8895597 7.6902137 11.471815) with tilt (0.0084666865 0.0076504274 -0.0016132152) triclinic box = (-5.8895597 -7.6902137 -11.471815) to (5.8895597 7.6902137 11.471815) with tilt (0.0084666865 0.0076504274 -0.0016136182) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29305637 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000233781 estimated relative force accuracy = 7.0402455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.061215291 -2.7379866 31981.287 -5060.2973 706.24026 42.554223 518.4469 -174.44852 -63.139472 31563.076 -4994.1251 697.00494 41.997753 511.66731 -172.1673 Loop time of 5.7e-07 on 1 procs for 0 steps with 352 atoms 175.4% 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 | | 5.7e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170730 ave 170730 max 170730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170730 Ave neighs/atom = 485.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9088.6518875673900766 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 7.6921343107734259092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 7.6921343107734259092 z final -11.47467982645508755 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 7.6921343107734259092 z final -11.47467982645508755 11.47467982645508755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 7.6921343107734259092 z final -11.47467982645508755 11.47467982645508755 xy final 0.0084688010553511383627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 7.6921343107734259092 z final -11.47467982645508755 11.47467982645508755 xy final 0.0084688010553511383627 xz final 0.0076523381374221941323 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8910305931102238119 5.8910305931102238119 y final -7.6921343107734259092 7.6921343107734259092 z final -11.47467982645508755 11.47467982645508755 xy final 0.0084688010553511383627 xz final 0.0076523381374221941323 yz final -0.0016140211913220423989 remap Changing box ... triclinic box = (-5.8910306 -7.6902137 -11.471815) to (5.8910306 7.6902137 11.471815) with tilt (0.0084666865 0.0076504274 -0.0016136182) triclinic box = (-5.8910306 -7.6921343 -11.471815) to (5.8910306 7.6921343 11.471815) with tilt (0.0084666865 0.0076504274 -0.0016136182) triclinic box = (-5.8910306 -7.6921343 -11.47468) to (5.8910306 7.6921343 11.47468) with tilt (0.0084666865 0.0076504274 -0.0016136182) triclinic box = (-5.8910306 -7.6921343 -11.47468) to (5.8910306 7.6921343 11.47468) with tilt (0.0084688011 0.0076504274 -0.0016136182) triclinic box = (-5.8910306 -7.6921343 -11.47468) to (5.8910306 7.6921343 11.47468) with tilt (0.0084688011 0.0076523381 -0.0016136182) triclinic box = (-5.8910306 -7.6921343 -11.47468) to (5.8910306 7.6921343 11.47468) with tilt (0.0084688011 0.0076523381 -0.0016140212) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29304388 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002339406 estimated relative force accuracy = 7.0450517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.076547314 -2.7380293 30849.965 -6108.5938 -345.64123 56.315603 521.05946 -183.53584 -63.140457 30446.548 -6028.7133 -341.12137 55.579179 514.2457 -181.13579 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170620 ave 170620 max 170620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170620 Ave neighs/atom = 484.71591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8025.5712390635853808 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 7.6940549435601361949 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 7.6940549435601361949 z final -11.477544915050955865 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 7.6940549435601361949 z final -11.477544915050955865 11.477544915050955865 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 7.6940549435601361949 z final -11.477544915050955865 11.477544915050955865 xy final 0.0084709156124186408415 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 7.6940549435601361949 z final -11.477544915050955865 11.477544915050955865 xy final 0.0084709156124186408415 xz final 0.0076542488335863446969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8925015121097521487 5.8925015121097521487 y final -7.6940549435601361949 7.6940549435601361949 z final -11.477544915050955865 11.477544915050955865 xy final 0.0084709156124186408415 xz final 0.0076542488335863446969 yz final -0.0016144241928679407393 remap Changing box ... triclinic box = (-5.8925015 -7.6921343 -11.47468) to (5.8925015 7.6921343 11.47468) with tilt (0.0084688011 0.0076523381 -0.0016140212) triclinic box = (-5.8925015 -7.6940549 -11.47468) to (5.8925015 7.6940549 11.47468) with tilt (0.0084688011 0.0076523381 -0.0016140212) triclinic box = (-5.8925015 -7.6940549 -11.477545) to (5.8925015 7.6940549 11.477545) with tilt (0.0084688011 0.0076523381 -0.0016140212) triclinic box = (-5.8925015 -7.6940549 -11.477545) to (5.8925015 7.6940549 11.477545) with tilt (0.0084709156 0.0076523381 -0.0016140212) triclinic box = (-5.8925015 -7.6940549 -11.477545) to (5.8925015 7.6940549 11.477545) with tilt (0.0084709156 0.0076542488 -0.0016140212) triclinic box = (-5.8925015 -7.6940549 -11.477545) to (5.8925015 7.6940549 11.477545) with tilt (0.0084709156 0.0076542488 -0.0016144242) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29303139 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023410029 estimated relative force accuracy = 7.0498607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.091878282 -2.7380666 29720.947 -7154.145 -1395.3783 70.16267 523.73619 -192.71785 -63.141317 29332.294 -7060.5922 -1377.1313 69.245171 516.88743 -190.19773 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170494 ave 170494 max 170494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170494 Ave neighs/atom = 484.35795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6964.8569178620964522 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 7.6959755763468455925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 7.6959755763468455925 z final -11.48041000364682418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 7.6959755763468455925 z final -11.48041000364682418 11.48041000364682418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 7.6959755763468455925 z final -11.48041000364682418 11.48041000364682418 xy final 0.0084730301694861433204 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 7.6959755763468455925 z final -11.48041000364682418 11.48041000364682418 xy final 0.0084730301694861433204 xz final 0.0076561595297504943941 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8939724311092795972 5.8939724311092795972 y final -7.6959755763468455925 7.6959755763468455925 z final -11.48041000364682418 11.48041000364682418 xy final 0.0084730301694861433204 xz final 0.0076561595297504943941 yz final -0.0016148271944138386461 remap Changing box ... triclinic box = (-5.8939724 -7.6940549 -11.477545) to (5.8939724 7.6940549 11.477545) with tilt (0.0084709156 0.0076542488 -0.0016144242) triclinic box = (-5.8939724 -7.6959756 -11.477545) to (5.8939724 7.6959756 11.477545) with tilt (0.0084709156 0.0076542488 -0.0016144242) triclinic box = (-5.8939724 -7.6959756 -11.48041) to (5.8939724 7.6959756 11.48041) with tilt (0.0084709156 0.0076542488 -0.0016144242) triclinic box = (-5.8939724 -7.6959756 -11.48041) to (5.8939724 7.6959756 11.48041) with tilt (0.0084730302 0.0076542488 -0.0016144242) triclinic box = (-5.8939724 -7.6959756 -11.48041) to (5.8939724 7.6959756 11.48041) with tilt (0.0084730302 0.0076561595 -0.0016144242) triclinic box = (-5.8939724 -7.6959756 -11.48041) to (5.8939724 7.6959756 11.48041) with tilt (0.0084730302 0.0076561595 -0.0016148272) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2930189 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023426007 estimated relative force accuracy = 7.0546726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.10720832 -2.738099 28594.188 -8197.1458 -2443.1789 83.955678 526.18283 -201.42755 -63.142064 28220.27 -8089.9539 -2411.2301 82.857812 519.30208 -198.79353 Loop time of 5.72e-07 on 1 procs for 0 steps with 352 atoms 174.8% 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 | | 5.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170346 ave 170346 max 170346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170346 Ave neighs/atom = 483.9375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5906.3619597477736534 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 -5.8954433501088079339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 7.6978962091335558782 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 7.6978962091335558782 z final -11.483275092242694271 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 7.6978962091335558782 z final -11.483275092242694271 11.483275092242694271 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 7.6978962091335558782 z final -11.483275092242694271 11.483275092242694271 xy final 0.008475144726553647534 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 7.6978962091335558782 z final -11.483275092242694271 11.483275092242694271 xy final 0.008475144726553647534 xz final 0.0076580702259146449587 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8954433501088079339 5.8954433501088079339 y final -7.6978962091335558782 7.6978962091335558782 z final -11.483275092242694271 11.483275092242694271 xy final 0.008475144726553647534 xz final 0.0076580702259146449587 yz final -0.0016152301959597369866 remap Changing box ... triclinic box = (-5.8954434 -7.6959756 -11.48041) to (5.8954434 7.6959756 11.48041) with tilt (0.0084730302 0.0076561595 -0.0016148272) triclinic box = (-5.8954434 -7.6978962 -11.48041) to (5.8954434 7.6978962 11.48041) with tilt (0.0084730302 0.0076561595 -0.0016148272) triclinic box = (-5.8954434 -7.6978962 -11.483275) to (5.8954434 7.6978962 11.483275) with tilt (0.0084730302 0.0076561595 -0.0016148272) triclinic box = (-5.8954434 -7.6978962 -11.483275) to (5.8954434 7.6978962 11.483275) with tilt (0.0084751447 0.0076561595 -0.0016148272) triclinic box = (-5.8954434 -7.6978962 -11.483275) to (5.8954434 7.6978962 11.483275) with tilt (0.0084751447 0.0076580702 -0.0016148272) triclinic box = (-5.8954434 -7.6978962 -11.483275) to (5.8954434 7.6978962 11.483275) with tilt (0.0084751447 0.0076580702 -0.0016152302) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29300642 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023441995 estimated relative force accuracy = 7.0594872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.12253685 -2.7381242 27470.872 -9237.5184 -3488.4422 97.751355 529.05151 -210.60697 -63.142646 27111.642 -9116.7218 -3442.8247 96.473086 522.13325 -207.85291 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170204 ave 170204 max 170204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170204 Ave neighs/atom = 483.53409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4850.6985805290087228 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 -5.8969142691083371588 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 7.699816841920267052 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 7.699816841920267052 z final -11.486140180838564362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 7.699816841920267052 z final -11.486140180838564362 11.486140180838564362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 7.699816841920267052 z final -11.486140180838564362 11.486140180838564362 xy final 0.0084772592836211517475 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 7.699816841920267052 z final -11.486140180838564362 11.486140180838564362 xy final 0.0084772592836211517475 xz final 0.0076599809220787963907 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8969142691083371588 5.8969142691083371588 y final -7.699816841920267052 7.699816841920267052 z final -11.486140180838564362 11.486140180838564362 xy final 0.0084772592836211517475 xz final 0.0076599809220787963907 yz final -0.0016156331975056351102 remap Changing box ... triclinic box = (-5.8969143 -7.6978962 -11.483275) to (5.8969143 7.6978962 11.483275) with tilt (0.0084751447 0.0076580702 -0.0016152302) triclinic box = (-5.8969143 -7.6998168 -11.483275) to (5.8969143 7.6998168 11.483275) with tilt (0.0084751447 0.0076580702 -0.0016152302) triclinic box = (-5.8969143 -7.6998168 -11.48614) to (5.8969143 7.6998168 11.48614) with tilt (0.0084751447 0.0076580702 -0.0016152302) triclinic box = (-5.8969143 -7.6998168 -11.48614) to (5.8969143 7.6998168 11.48614) with tilt (0.0084772593 0.0076580702 -0.0016152302) triclinic box = (-5.8969143 -7.6998168 -11.48614) to (5.8969143 7.6998168 11.48614) with tilt (0.0084772593 0.0076599809 -0.0016152302) triclinic box = (-5.8969143 -7.6998168 -11.48614) to (5.8969143 7.6998168 11.48614) with tilt (0.0084772593 0.0076599809 -0.0016156332) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29299393 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023457992 estimated relative force accuracy = 7.0643046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.13785536 -2.7381441 26349.618 -10275.505 -4531.0502 111.78129 531.63014 -219.48616 -63.143104 26005.051 -10141.135 -4471.7988 110.31956 524.67815 -216.616 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170104 ave 170104 max 170104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170104 Ave neighs/atom = 483.25 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3797.3724085240514796 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 -5.8983851881078637192 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 7.7017374747069755614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 7.7017374747069755614 z final -11.4890052694344309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 7.7017374747069755614 z final -11.4890052694344309 11.4890052694344309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 7.7017374747069755614 z final -11.4890052694344309 11.4890052694344309 xy final 0.0084793738406886542264 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 7.7017374747069755614 z final -11.4890052694344309 11.4890052694344309 xy final 0.0084793738406886542264 xz final 0.0076618916182429452205 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8983851881078637192 5.8983851881078637192 y final -7.7017374747069755614 7.7017374747069755614 z final -11.4890052694344309 11.4890052694344309 xy final 0.0084793738406886542264 xz final 0.0076618916182429452205 yz final -0.001616036199051533017 remap Changing box ... triclinic box = (-5.8983852 -7.6998168 -11.48614) to (5.8983852 7.6998168 11.48614) with tilt (0.0084772593 0.0076599809 -0.0016156332) triclinic box = (-5.8983852 -7.7017375 -11.48614) to (5.8983852 7.7017375 11.48614) with tilt (0.0084772593 0.0076599809 -0.0016156332) triclinic box = (-5.8983852 -7.7017375 -11.489005) to (5.8983852 7.7017375 11.489005) with tilt (0.0084772593 0.0076599809 -0.0016156332) triclinic box = (-5.8983852 -7.7017375 -11.489005) to (5.8983852 7.7017375 11.489005) with tilt (0.0084793738 0.0076599809 -0.0016156332) triclinic box = (-5.8983852 -7.7017375 -11.489005) to (5.8983852 7.7017375 11.489005) with tilt (0.0084793738 0.0076618916 -0.0016156332) triclinic box = (-5.8983852 -7.7017375 -11.489005) to (5.8983852 7.7017375 11.489005) with tilt (0.0084793738 0.0076618916 -0.0016160362) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29298145 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023473998 estimated relative force accuracy = 7.0691248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.15318878 -2.73816 25230.787 -11310.783 -5572.6285 125.71863 534.34303 -228.72456 -63.14347 24900.851 -11162.875 -5499.7567 124.07464 527.35557 -225.73359 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169990 ave 169990 max 169990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169990 Ave neighs/atom = 482.92614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2746.0730381176067567 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 -5.899856107107392944 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 7.7036581074936858471 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 7.7036581074936858471 z final -11.491870358030300991 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 7.7036581074936858471 z final -11.491870358030300991 11.491870358030300991 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 7.7036581074936858471 z final -11.491870358030300991 11.491870358030300991 xy final 0.0084814883977561584399 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 7.7036581074936858471 z final -11.491870358030300991 11.491870358030300991 xy final 0.0084814883977561584399 xz final 0.0076638023144070966525 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.899856107107392944 5.899856107107392944 y final -7.7036581074936858471 7.7036581074936858471 z final -11.491870358030300991 11.491870358030300991 xy final 0.0084814883977561584399 xz final 0.0076638023144070966525 yz final -0.0016164392005974313575 remap Changing box ... triclinic box = (-5.8998561 -7.7017375 -11.489005) to (5.8998561 7.7017375 11.489005) with tilt (0.0084793738 0.0076618916 -0.0016160362) triclinic box = (-5.8998561 -7.7036581 -11.489005) to (5.8998561 7.7036581 11.489005) with tilt (0.0084793738 0.0076618916 -0.0016160362) triclinic box = (-5.8998561 -7.7036581 -11.49187) to (5.8998561 7.7036581 11.49187) with tilt (0.0084793738 0.0076618916 -0.0016160362) triclinic box = (-5.8998561 -7.7036581 -11.49187) to (5.8998561 7.7036581 11.49187) with tilt (0.0084814884 0.0076618916 -0.0016160362) triclinic box = (-5.8998561 -7.7036581 -11.49187) to (5.8998561 7.7036581 11.49187) with tilt (0.0084814884 0.0076638023 -0.0016160362) triclinic box = (-5.8998561 -7.7036581 -11.49187) to (5.8998561 7.7036581 11.49187) with tilt (0.0084814884 0.0076638023 -0.0016164392) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29296896 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023490014 estimated relative force accuracy = 7.0739478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.16851488 -2.7381684 24115.439 -12343.244 -6611.6972 139.51876 537.4266 -237.69566 -63.143665 23800.087 -12181.834 -6525.2378 137.69432 530.39882 -234.58737 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169852 ave 169852 max 169852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169852 Ave neighs/atom = 482.53409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1697.6718137609727819 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 -5.9013270261069203926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 7.7055787402803952446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 7.7055787402803952446 z final -11.49473544662616753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 7.7055787402803952446 z final -11.49473544662616753 11.49473544662616753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 7.7055787402803952446 z final -11.49473544662616753 11.49473544662616753 xy final 0.0084836029548236609188 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 7.7055787402803952446 z final -11.49473544662616753 11.49473544662616753 xy final 0.0084836029548236609188 xz final 0.0076657130105712454823 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9013270261069203926 5.9013270261069203926 y final -7.7055787402803952446 7.7055787402803952446 z final -11.49473544662616753 11.49473544662616753 xy final 0.0084836029548236609188 xz final 0.0076657130105712454823 yz final -0.0016168422021433292643 remap Changing box ... triclinic box = (-5.901327 -7.7036581 -11.49187) to (5.901327 7.7036581 11.49187) with tilt (0.0084814884 0.0076638023 -0.0016164392) triclinic box = (-5.901327 -7.7055787 -11.49187) to (5.901327 7.7055787 11.49187) with tilt (0.0084814884 0.0076638023 -0.0016164392) triclinic box = (-5.901327 -7.7055787 -11.494735) to (5.901327 7.7055787 11.494735) with tilt (0.0084814884 0.0076638023 -0.0016164392) triclinic box = (-5.901327 -7.7055787 -11.494735) to (5.901327 7.7055787 11.494735) with tilt (0.008483603 0.0076638023 -0.0016164392) triclinic box = (-5.901327 -7.7055787 -11.494735) to (5.901327 7.7055787 11.494735) with tilt (0.008483603 0.007665713 -0.0016164392) triclinic box = (-5.901327 -7.7055787 -11.494735) to (5.901327 7.7055787 11.494735) with tilt (0.008483603 0.007665713 -0.0016168422) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29295648 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023506038 estimated relative force accuracy = 7.0787737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.18383772 -2.7381699 23002.33 -13372.707 -7647.6826 153.00922 540.39183 -246.74596 -63.143697 22701.535 -13197.836 -7547.6759 151.00835 533.32527 -243.51933 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169738 ave 169738 max 169738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169738 Ave neighs/atom = 482.21023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 652.00783510833321088 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 -5.9027979451064487293 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final 0.0084857175118911651324 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final 0.0084857175118911651324 xz final 0.0076676237067353969143 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final 0.0084857175118911651324 xz final 0.0076676237067353969143 yz final -0.0016172452036892276048 remap Changing box ... triclinic box = (-5.9027979 -7.7055787 -11.494735) to (5.9027979 7.7055787 11.494735) with tilt (0.008483603 0.007665713 -0.0016168422) triclinic box = (-5.9027979 -7.7074994 -11.494735) to (5.9027979 7.7074994 11.494735) with tilt (0.008483603 0.007665713 -0.0016168422) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.008483603 0.007665713 -0.0016168422) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0084857175 0.007665713 -0.0016168422) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0084857175 0.0076676237 -0.0016168422) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0084857175 0.0076676237 -0.0016172452) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292944 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023522073 estimated relative force accuracy = 7.0836023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.19915886 -2.7381683 21891.336 -14400.138 -8682.548 166.87774 543.22594 -255.49551 -63.143661 21605.069 -14211.831 -8569.0086 164.69552 536.12232 -252.15447 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169598 ave 169598 max 169598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169598 Ave neighs/atom = 481.8125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 391.92362346952035068 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 -5.904268864105977066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 7.7094200058538167042 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 7.7094200058538167042 z final -11.500465623817907712 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 7.7094200058538167042 z final -11.500465623817907712 11.500465623817907712 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 7.7094200058538167042 z final -11.500465623817907712 11.500465623817907712 xy final 0.0084878320689586693459 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 7.7094200058538167042 z final -11.500465623817907712 11.500465623817907712 xy final 0.0084878320689586693459 xz final 0.0076695344028995474789 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.904268864105977066 5.904268864105977066 y final -7.7094200058538167042 7.7094200058538167042 z final -11.500465623817907712 11.500465623817907712 xy final 0.0084878320689586693459 xz final 0.0076695344028995474789 yz final -0.0016176482052351257284 remap Changing box ... triclinic box = (-5.9042689 -7.7074994 -11.497601) to (5.9042689 7.7074994 11.497601) with tilt (0.0084857175 0.0076676237 -0.0016172452) triclinic box = (-5.9042689 -7.70942 -11.497601) to (5.9042689 7.70942 11.497601) with tilt (0.0084857175 0.0076676237 -0.0016172452) triclinic box = (-5.9042689 -7.70942 -11.500466) to (5.9042689 7.70942 11.500466) with tilt (0.0084857175 0.0076676237 -0.0016172452) triclinic box = (-5.9042689 -7.70942 -11.500466) to (5.9042689 7.70942 11.500466) with tilt (0.0084878321 0.0076676237 -0.0016172452) triclinic box = (-5.9042689 -7.70942 -11.500466) to (5.9042689 7.70942 11.500466) with tilt (0.0084878321 0.0076695344 -0.0016172452) triclinic box = (-5.9042689 -7.70942 -11.500466) to (5.9042689 7.70942 11.500466) with tilt (0.0084878321 0.0076695344 -0.0016176482) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29293152 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023538116 estimated relative force accuracy = 7.0884337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.21448094 -2.7381596 20783.018 -15424.792 -9714.7432 180.71699 546.10784 -264.52372 -63.143462 20511.245 -15223.086 -9587.7061 178.3538 538.96654 -261.06462 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169500 ave 169500 max 169500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169500 Ave neighs/atom = 481.53409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 7.7113406386405252135 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 7.7113406386405252135 z final -11.503330712413776027 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 7.7113406386405252135 z final -11.503330712413776027 11.503330712413776027 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 7.7113406386405252135 z final -11.503330712413776027 11.503330712413776027 xy final 0.0084899466260261718248 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 7.7113406386405252135 z final -11.503330712413776027 11.503330712413776027 xy final 0.0084899466260261718248 xz final 0.0076714450990636971761 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9057397831055045145 5.9057397831055045145 y final -7.7113406386405252135 7.7113406386405252135 z final -11.503330712413776027 11.503330712413776027 xy final 0.0084899466260261718248 xz final 0.0076714450990636971761 yz final -0.0016180512067810236352 remap Changing box ... triclinic box = (-5.9057398 -7.70942 -11.500466) to (5.9057398 7.70942 11.500466) with tilt (0.0084878321 0.0076695344 -0.0016176482) triclinic box = (-5.9057398 -7.7113406 -11.500466) to (5.9057398 7.7113406 11.500466) with tilt (0.0084878321 0.0076695344 -0.0016176482) triclinic box = (-5.9057398 -7.7113406 -11.503331) to (5.9057398 7.7113406 11.503331) with tilt (0.0084878321 0.0076695344 -0.0016176482) triclinic box = (-5.9057398 -7.7113406 -11.503331) to (5.9057398 7.7113406 11.503331) with tilt (0.0084899466 0.0076695344 -0.0016176482) triclinic box = (-5.9057398 -7.7113406 -11.503331) to (5.9057398 7.7113406 11.503331) with tilt (0.0084899466 0.0076714451 -0.0016176482) triclinic box = (-5.9057398 -7.7113406 -11.503331) to (5.9057398 7.7113406 11.503331) with tilt (0.0084899466 0.0076714451 -0.0016180512) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29291904 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023554169 estimated relative force accuracy = 7.093268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.22981188 -2.7381436 19677.64 -16447.129 -10743.548 194.50979 548.72095 -273.59497 -63.143093 19420.32 -16232.055 -10603.058 191.96624 541.54547 -270.01724 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169358 ave 169358 max 169358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169358 Ave neighs/atom = 481.13068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 7.7132612714272354992 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 7.7132612714272354992 z final -11.506195801009646118 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 7.7132612714272354992 z final -11.506195801009646118 11.506195801009646118 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 7.7132612714272354992 z final -11.506195801009646118 11.506195801009646118 xy final 0.0084920611830936760384 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 7.7132612714272354992 z final -11.506195801009646118 11.506195801009646118 xy final 0.0084920611830936760384 xz final 0.0076733557952278477407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9072107021050337394 5.9072107021050337394 y final -7.7132612714272354992 7.7132612714272354992 z final -11.506195801009646118 11.506195801009646118 xy final 0.0084920611830936760384 xz final 0.0076733557952278477407 yz final -0.0016184542083269219757 remap Changing box ... triclinic box = (-5.9072107 -7.7113406 -11.503331) to (5.9072107 7.7113406 11.503331) with tilt (0.0084899466 0.0076714451 -0.0016180512) triclinic box = (-5.9072107 -7.7132613 -11.503331) to (5.9072107 7.7132613 11.503331) with tilt (0.0084899466 0.0076714451 -0.0016180512) triclinic box = (-5.9072107 -7.7132613 -11.506196) to (5.9072107 7.7132613 11.506196) with tilt (0.0084899466 0.0076714451 -0.0016180512) triclinic box = (-5.9072107 -7.7132613 -11.506196) to (5.9072107 7.7132613 11.506196) with tilt (0.0084920612 0.0076714451 -0.0016180512) triclinic box = (-5.9072107 -7.7132613 -11.506196) to (5.9072107 7.7132613 11.506196) with tilt (0.0084920612 0.0076733558 -0.0016180512) triclinic box = (-5.9072107 -7.7132613 -11.506196) to (5.9072107 7.7132613 11.506196) with tilt (0.0084920612 0.0076733558 -0.0016184542) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29290656 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023570231 estimated relative force accuracy = 7.098105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.24512966 -2.738125 18574.307 -17466.916 -11772.216 208.12773 551.38866 -282.35255 -63.142664 18331.416 -17238.506 -11618.274 205.4061 544.1783 -278.6603 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169238 ave 169238 max 169238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169238 Ave neighs/atom = 480.78977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 7.7151819042139466731 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 7.7151819042139466731 z final -11.509060889605516209 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 7.7151819042139466731 z final -11.509060889605516209 11.509060889605516209 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 7.7151819042139466731 z final -11.509060889605516209 11.509060889605516209 xy final 0.0084941757401611802519 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 7.7151819042139466731 z final -11.509060889605516209 11.509060889605516209 xy final 0.0084941757401611802519 xz final 0.0076752664913919991727 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9086816211045620761 5.9086816211045620761 y final -7.7151819042139466731 7.7151819042139466731 z final -11.509060889605516209 11.509060889605516209 xy final 0.0084941757401611802519 xz final 0.0076752664913919991727 yz final -0.0016188572098728203161 remap Changing box ... triclinic box = (-5.9086816 -7.7132613 -11.506196) to (5.9086816 7.7132613 11.506196) with tilt (0.0084920612 0.0076733558 -0.0016184542) triclinic box = (-5.9086816 -7.7151819 -11.506196) to (5.9086816 7.7151819 11.506196) with tilt (0.0084920612 0.0076733558 -0.0016184542) triclinic box = (-5.9086816 -7.7151819 -11.509061) to (5.9086816 7.7151819 11.509061) with tilt (0.0084920612 0.0076733558 -0.0016184542) triclinic box = (-5.9086816 -7.7151819 -11.509061) to (5.9086816 7.7151819 11.509061) with tilt (0.0084941757 0.0076733558 -0.0016184542) triclinic box = (-5.9086816 -7.7151819 -11.509061) to (5.9086816 7.7151819 11.509061) with tilt (0.0084941757 0.0076752665 -0.0016184542) triclinic box = (-5.9086816 -7.7151819 -11.509061) to (5.9086816 7.7151819 11.509061) with tilt (0.0084941757 0.0076752665 -0.0016188572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29289409 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023586302 estimated relative force accuracy = 7.1029448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.26045825 -2.7380994 17473.841 -18484.037 -12798.01 221.79763 554.34788 -291.22599 -63.142072 17245.34 -18242.326 -12630.654 218.89724 547.09882 -287.4177 Loop time of 8.72e-07 on 1 procs for 0 steps with 352 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169116 ave 169116 max 169116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169116 Ave neighs/atom = 480.44318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 7.7171025370006551825 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 7.7171025370006551825 z final -11.511925978201382748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 7.7171025370006551825 z final -11.511925978201382748 11.511925978201382748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 7.7171025370006551825 z final -11.511925978201382748 11.511925978201382748 xy final 0.0084962902972286809961 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 7.7171025370006551825 z final -11.511925978201382748 11.511925978201382748 xy final 0.0084962902972286809961 xz final 0.0076771771875561480025 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9101525401040895247 5.9101525401040895247 y final -7.7171025370006551825 7.7171025370006551825 z final -11.511925978201382748 11.511925978201382748 xy final 0.0084962902972286809961 xz final 0.0076771771875561480025 yz final -0.0016192602114187182229 remap Changing box ... triclinic box = (-5.9101525 -7.7151819 -11.509061) to (5.9101525 7.7151819 11.509061) with tilt (0.0084941757 0.0076752665 -0.0016188572) triclinic box = (-5.9101525 -7.7171025 -11.509061) to (5.9101525 7.7171025 11.509061) with tilt (0.0084941757 0.0076752665 -0.0016188572) triclinic box = (-5.9101525 -7.7171025 -11.511926) to (5.9101525 7.7171025 11.511926) with tilt (0.0084941757 0.0076752665 -0.0016188572) triclinic box = (-5.9101525 -7.7171025 -11.511926) to (5.9101525 7.7171025 11.511926) with tilt (0.0084962903 0.0076752665 -0.0016188572) triclinic box = (-5.9101525 -7.7171025 -11.511926) to (5.9101525 7.7171025 11.511926) with tilt (0.0084962903 0.0076771772 -0.0016188572) triclinic box = (-5.9101525 -7.7171025 -11.511926) to (5.9101525 7.7171025 11.511926) with tilt (0.0084962903 0.0076771772 -0.0016192602) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29288161 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023602383 estimated relative force accuracy = 7.1077875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.27577494 -2.7380674 16376.181 -19498.294 -13821.99 235.25978 557.04624 -300.148 -63.141335 16162.034 -19243.32 -13641.243 232.18335 549.7619 -296.22304 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168984 ave 168984 max 168984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168984 Ave neighs/atom = 480.06818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 7.7190231697873663563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 7.7190231697873663563 z final -11.514791066797252839 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 7.7190231697873663563 z final -11.514791066797252839 11.514791066797252839 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 7.7190231697873663563 z final -11.514791066797252839 11.514791066797252839 xy final 0.0084984048542961852096 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 7.7190231697873663563 z final -11.514791066797252839 11.514791066797252839 xy final 0.0084984048542961852096 xz final 0.0076790878837202994345 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9116234591036178614 5.9116234591036178614 y final -7.7190231697873663563 7.7190231697873663563 z final -11.514791066797252839 11.514791066797252839 xy final 0.0084984048542961852096 xz final 0.0076790878837202994345 yz final -0.0016196632129646163466 remap Changing box ... triclinic box = (-5.9116235 -7.7171025 -11.511926) to (5.9116235 7.7171025 11.511926) with tilt (0.0084962903 0.0076771772 -0.0016192602) triclinic box = (-5.9116235 -7.7190232 -11.511926) to (5.9116235 7.7190232 11.511926) with tilt (0.0084962903 0.0076771772 -0.0016192602) triclinic box = (-5.9116235 -7.7190232 -11.514791) to (5.9116235 7.7190232 11.514791) with tilt (0.0084962903 0.0076771772 -0.0016192602) triclinic box = (-5.9116235 -7.7190232 -11.514791) to (5.9116235 7.7190232 11.514791) with tilt (0.0084984049 0.0076771772 -0.0016192602) triclinic box = (-5.9116235 -7.7190232 -11.514791) to (5.9116235 7.7190232 11.514791) with tilt (0.0084984049 0.0076790879 -0.0016192602) triclinic box = (-5.9116235 -7.7190232 -11.514791) to (5.9116235 7.7190232 11.514791) with tilt (0.0084984049 0.0076790879 -0.0016196632) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29286914 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023618473 estimated relative force accuracy = 7.1126329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.29109035 -2.73803 15281.19 -20510.287 -14843.887 248.85652 559.6531 -309.09143 -63.140472 15081.362 -20242.079 -14649.778 245.60229 552.33467 -305.04953 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168878 ave 168878 max 168878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168878 Ave neighs/atom = 479.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 7.7209438025740748657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 7.7209438025740748657 z final -11.517656155393119377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 7.7209438025740748657 z final -11.517656155393119377 11.517656155393119377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 7.7209438025740748657 z final -11.517656155393119377 11.517656155393119377 xy final 0.0085005194113636876885 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 7.7209438025740748657 z final -11.517656155393119377 11.517656155393119377 xy final 0.0085005194113636876885 xz final 0.0076809985798844482643 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9130943781031453099 5.9130943781031453099 y final -7.7209438025740748657 7.7209438025740748657 z final -11.517656155393119377 11.517656155393119377 xy final 0.0085005194113636876885 xz final 0.0076809985798844482643 yz final -0.0016200662145105144702 remap Changing box ... triclinic box = (-5.9130944 -7.7190232 -11.514791) to (5.9130944 7.7190232 11.514791) with tilt (0.0084984049 0.0076790879 -0.0016196632) triclinic box = (-5.9130944 -7.7209438 -11.514791) to (5.9130944 7.7209438 11.514791) with tilt (0.0084984049 0.0076790879 -0.0016196632) triclinic box = (-5.9130944 -7.7209438 -11.517656) to (5.9130944 7.7209438 11.517656) with tilt (0.0084984049 0.0076790879 -0.0016196632) triclinic box = (-5.9130944 -7.7209438 -11.517656) to (5.9130944 7.7209438 11.517656) with tilt (0.0085005194 0.0076790879 -0.0016196632) triclinic box = (-5.9130944 -7.7209438 -11.517656) to (5.9130944 7.7209438 11.517656) with tilt (0.0085005194 0.0076809986 -0.0016196632) triclinic box = (-5.9130944 -7.7209438 -11.517656) to (5.9130944 7.7209438 11.517656) with tilt (0.0085005194 0.0076809986 -0.0016200662) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29285667 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023634572 estimated relative force accuracy = 7.1174811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0.30641049 -2.7379871 14188.608 -21519.625 -15863.679 262.48083 562.46508 -317.95283 -63.139482 14003.068 -21238.219 -15656.234 259.04844 555.10988 -313.79504 Loop time of 5.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168750 ave 168750 max 168750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168750 Ave neighs/atom = 479.40341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 391.92362346952035068 found at scale 1.0032499999999999751 at step number 13 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final 0.0084857175118911651324 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final 0.0084857175118911651324 xz final 0.0076676237067353969143 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9027979451064487293 5.9027979451064487293 y final -7.7074993730671055303 7.7074993730671055303 z final -11.497600535222037621 11.497600535222037621 xy final 0.0084857175118911651324 xz final 0.0076676237067353969143 yz final -0.0016172452036892276048 remap Changing box ... triclinic box = (-5.9027979 -7.7209438 -11.517656) to (5.9027979 7.7209438 11.517656) with tilt (0.0085005194 0.0076809986 -0.0016200662) triclinic box = (-5.9027979 -7.7074994 -11.517656) to (5.9027979 7.7074994 11.517656) with tilt (0.0085005194 0.0076809986 -0.0016200662) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0085005194 0.0076809986 -0.0016200662) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0084857175 0.0076809986 -0.0016200662) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0084857175 0.0076676237 -0.0016200662) triclinic box = (-5.9027979 -7.7074994 -11.497601) to (5.9027979 7.7074994 11.497601) with tilt (0.0084857175 0.0076676237 -0.0016172452) # 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) = 0.292944 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023522073 estimated relative force accuracy = 7.0836023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2017 0 -2.7381683 21891.336 -14400.138 -8682.548 166.87774 543.22594 -255.49551 -63.143661 21605.069 -14211.831 -8569.0086 164.69552 536.12232 -252.15447 2120 0 -2.7394669 -0.74993093 8.6215447 16.846783 -0.013018532 78.217521 -1.1738865 -63.173607 -0.74012428 8.5088031 16.626482 -0.012848292 77.194691 -1.1585359 Loop time of 0.920021 on 1 procs for 103 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.1436605727092 -63.1736073669909 -63.1736073669909 Force two-norm initial, final = 1662.7375 2.6613699 Force max component initial, final = 1318.4075 2.4326098 Final line search alpha, max atom move = 3.2115714e-07 7.8125e-07 Iterations, force evaluations = 103 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39159 | 0.39159 | 0.39159 | 0.0 | 42.56 Bond | 0.0060146 | 0.0060146 | 0.0060146 | 0.0 | 0.65 Kspace | 0.19236 | 0.19236 | 0.19236 | 0.0 | 20.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029695 | 0.0029695 | 0.0029695 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021614 | 0.00021614 | 0.00021614 | 0.0 | 0.02 Other | | 0.3269 | | | 35.53 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169598 ave 169598 max 169598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169598 Ave neighs/atom = 481.8125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29285998 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002370338 estimated relative force accuracy = 7.1382025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 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) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2120 0.59795517 -2.7394669 -3.3073369 6.4736487 16.30105 -0.49788301 78.449198 -1.0561569 -63.173608 -3.2640878 6.3889945 16.087886 -0.49137232 77.423339 -1.0423458 2221 0.0017046097 -2.7406255 23327.728 -3600.7422 4633.131 355.31695 438.66237 -80.078445 -63.200325 23022.677 -3553.6563 4572.5448 350.67057 432.9261 -79.031281 Loop time of 0.585151 on 1 procs for 101 steps with 352 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.1736075142891 -63.2003233937025 -63.2003248315136 Force two-norm initial, final = 153.60313 0.22792861 Force max component initial, final = 13.789174 0.039309234 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 101 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39047 | 0.39047 | 0.39047 | 0.0 | 66.73 Bond | 0.0051409 | 0.0051409 | 0.0051409 | 0.0 | 0.88 Kspace | 0.18562 | 0.18562 | 0.18562 | 0.0 | 31.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028108 | 0.0028108 | 0.0028108 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001111 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169928 ave 169928 max 169928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169928 Ave neighs/atom = 482.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.9605042036581838971 variable xhi_orig string $(xhi) variable xhi_orig string 5.9605042036581838971 variable ylo_orig string $(ylo) variable ylo_orig string -7.654004959311401457 variable yhi_orig string $(yhi) variable yhi_orig string 7.654004959311401457 variable zlo_orig string $(zlo) variable zlo_orig string -11.455095907480794537 variable zhi_orig string $(zhi) variable zhi_orig string 11.455095907480794537 variable xy_orig string $(xy) variable xy_orig string 0.0086506187688804771913 variable xz_orig string $(xz) variable xz_orig string 0.019609235465354511035 variable yz_orig string $(yz) variable yz_orig string -0.0043131419830801437029 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 7.615734934514844845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 7.615734934514844845 z final -11.397820427943390342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 7.615734934514844845 z final -11.397820427943390342 11.397820427943390342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 7.615734934514844845 z final -11.397820427943390342 11.397820427943390342 xy final 0.008607365675036074415 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 7.615734934514844845 z final -11.397820427943390342 11.397820427943390342 xy final 0.008607365675036074415 xz final 0.019511189288027738775 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9307016826398930576 5.9307016826398930576 y final -7.615734934514844845 7.615734934514844845 z final -11.397820427943390342 11.397820427943390342 xy final 0.008607365675036074415 xz final 0.019511189288027738775 yz final -0.0042915762731647426331 remap Changing box ... triclinic box = (-5.9307017 -7.654005 -11.455096) to (5.9307017 7.654005 11.455096) with tilt (0.0086506188 0.019609235 -0.004313142) triclinic box = (-5.9307017 -7.6157349 -11.455096) to (5.9307017 7.6157349 11.455096) with tilt (0.0086506188 0.019609235 -0.004313142) triclinic box = (-5.9307017 -7.6157349 -11.39782) to (5.9307017 7.6157349 11.39782) with tilt (0.0086506188 0.019609235 -0.004313142) triclinic box = (-5.9307017 -7.6157349 -11.39782) to (5.9307017 7.6157349 11.39782) with tilt (0.0086073657 0.019609235 -0.004313142) triclinic box = (-5.9307017 -7.6157349 -11.39782) to (5.9307017 7.6157349 11.39782) with tilt (0.0086073657 0.019511189 -0.004313142) triclinic box = (-5.9307017 -7.6157349 -11.39782) to (5.9307017 7.6157349 11.39782) with tilt (0.0086073657 0.019511189 -0.0042915763) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29311096 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023380651 estimated relative force accuracy = 7.0410135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.30613523 -2.7386022 46085.35 17196.776 26131.872 97.975909 385.6936 107.46225 -63.153667 45482.704 16971.899 25790.152 96.694704 380.64999 106.05699 Loop time of 9.62e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172382 ave 172382 max 172382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172382 Ave neighs/atom = 489.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29414.918373475069529 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 7.6176484357546723203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 7.6176484357546723203 z final -11.400684201920260108 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 7.6176484357546723203 z final -11.400684201920260108 11.400684201920260108 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 7.6176484357546723203 z final -11.400684201920260108 11.400684201920260108 xy final 0.0086095283297282949875 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 7.6176484357546723203 z final -11.400684201920260108 11.400684201920260108 xy final 0.0086095283297282949875 xz final 0.019516091596894075133 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9321918086908071999 5.9321918086908071999 y final -7.6176484357546723203 7.6176484357546723203 z final -11.400684201920260108 11.400684201920260108 xy final 0.0086095283297282949875 xz final 0.019516091596894075133 yz final -0.00429265455866051273 remap Changing box ... triclinic box = (-5.9321918 -7.6157349 -11.39782) to (5.9321918 7.6157349 11.39782) with tilt (0.0086073657 0.019511189 -0.0042915763) triclinic box = (-5.9321918 -7.6176484 -11.39782) to (5.9321918 7.6176484 11.39782) with tilt (0.0086073657 0.019511189 -0.0042915763) triclinic box = (-5.9321918 -7.6176484 -11.400684) to (5.9321918 7.6176484 11.400684) with tilt (0.0086073657 0.019511189 -0.0042915763) triclinic box = (-5.9321918 -7.6176484 -11.400684) to (5.9321918 7.6176484 11.400684) with tilt (0.0086095283 0.019511189 -0.0042915763) triclinic box = (-5.9321918 -7.6176484 -11.400684) to (5.9321918 7.6176484 11.400684) with tilt (0.0086095283 0.019516092 -0.0042915763) triclinic box = (-5.9321918 -7.6176484 -11.400684) to (5.9321918 7.6176484 11.400684) with tilt (0.0086095283 0.019516092 -0.0042926546) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2930984 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023396698 estimated relative force accuracy = 7.0458461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.29083129 -2.7387599 44921.14 16131.605 25034.616 110.87784 388.0772 97.983597 -63.157305 44333.718 15920.656 24707.245 109.42792 383.00242 96.702292 Loop time of 9.92e-07 on 1 procs for 0 steps with 352 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172266 ave 172266 max 172266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172266 Ave neighs/atom = 489.39205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28320.539691003035841 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 7.6195619369945006838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 7.6195619369945006838 z final -11.40354797589713165 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 7.6195619369945006838 z final -11.40354797589713165 11.40354797589713165 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 7.6195619369945006838 z final -11.40354797589713165 11.40354797589713165 xy final 0.00861169098442051556 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 7.6195619369945006838 z final -11.40354797589713165 11.40354797589713165 xy final 0.00861169098442051556 xz final 0.01952099390576041843 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9336819347417222303 5.9336819347417222303 y final -7.6195619369945006838 7.6195619369945006838 z final -11.40354797589713165 11.40354797589713165 xy final 0.00861169098442051556 xz final 0.01952099390576041843 yz final -0.0042937328441562836942 remap Changing box ... triclinic box = (-5.9336819 -7.6176484 -11.400684) to (5.9336819 7.6176484 11.400684) with tilt (0.0086095283 0.019516092 -0.0042926546) triclinic box = (-5.9336819 -7.6195619 -11.400684) to (5.9336819 7.6195619 11.400684) with tilt (0.0086095283 0.019516092 -0.0042926546) triclinic box = (-5.9336819 -7.6195619 -11.403548) to (5.9336819 7.6195619 11.403548) with tilt (0.0086095283 0.019516092 -0.0042926546) triclinic box = (-5.9336819 -7.6195619 -11.403548) to (5.9336819 7.6195619 11.403548) with tilt (0.008611691 0.019516092 -0.0042926546) triclinic box = (-5.9336819 -7.6195619 -11.403548) to (5.9336819 7.6195619 11.403548) with tilt (0.008611691 0.019520994 -0.0042926546) triclinic box = (-5.9336819 -7.6195619 -11.403548) to (5.9336819 7.6195619 11.403548) with tilt (0.008611691 0.019520994 -0.0042937328) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29308585 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023412754 estimated relative force accuracy = 7.0506814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.27552887 -2.7389126 43759.719 15068.986 23939.178 123.83142 390.77928 88.579719 -63.160826 43187.485 14871.933 23626.132 122.21211 385.66917 87.421385 Loop time of 8.41e-07 on 1 procs for 0 steps with 352 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172176 ave 172176 max 172176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172176 Ave neighs/atom = 489.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27228.51654466196851 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 7.6214754382343281591 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 7.6214754382343281591 z final -11.406411749874001416 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 7.6214754382343281591 z final -11.406411749874001416 11.406411749874001416 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 7.6214754382343281591 z final -11.406411749874001416 11.406411749874001416 xy final 0.0086138536391127361325 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 7.6214754382343281591 z final -11.406411749874001416 11.406411749874001416 xy final 0.0086138536391127361325 xz final 0.019525896214626754788 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9351720607926363726 5.9351720607926363726 y final -7.6214754382343281591 7.6214754382343281591 z final -11.406411749874001416 11.406411749874001416 xy final 0.0086138536391127361325 xz final 0.019525896214626754788 yz final -0.0042948111296520529237 remap Changing box ... triclinic box = (-5.9351721 -7.6195619 -11.403548) to (5.9351721 7.6195619 11.403548) with tilt (0.008611691 0.019520994 -0.0042937328) triclinic box = (-5.9351721 -7.6214754 -11.403548) to (5.9351721 7.6214754 11.403548) with tilt (0.008611691 0.019520994 -0.0042937328) triclinic box = (-5.9351721 -7.6214754 -11.406412) to (5.9351721 7.6214754 11.406412) with tilt (0.008611691 0.019520994 -0.0042937328) triclinic box = (-5.9351721 -7.6214754 -11.406412) to (5.9351721 7.6214754 11.406412) with tilt (0.0086138536 0.019520994 -0.0042937328) triclinic box = (-5.9351721 -7.6214754 -11.406412) to (5.9351721 7.6214754 11.406412) with tilt (0.0086138536 0.019525896 -0.0042937328) triclinic box = (-5.9351721 -7.6214754 -11.406412) to (5.9351721 7.6214754 11.406412) with tilt (0.0086138536 0.019525896 -0.0042948111) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29307329 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002342882 estimated relative force accuracy = 7.0555196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.26022711 -2.7390588 42601.493 14009.118 22846.131 136.748 393.52077 78.936038 -63.164197 42044.404 13825.925 22547.378 134.95978 388.37481 77.903812 Loop time of 8.01e-07 on 1 procs for 0 steps with 352 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172042 ave 172042 max 172042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172042 Ave neighs/atom = 488.75568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26139.235679485460423 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 7.6233889394741556345 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 7.6233889394741556345 z final -11.409275523850871181 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 7.6233889394741556345 z final -11.409275523850871181 11.409275523850871181 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 7.6233889394741556345 z final -11.409275523850871181 11.409275523850871181 xy final 0.0086160162938049549702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 7.6233889394741556345 z final -11.409275523850871181 11.409275523850871181 xy final 0.0086160162938049549702 xz final 0.019530798523493094615 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9366621868435514031 5.9366621868435514031 y final -7.6233889394741556345 7.6233889394741556345 z final -11.409275523850871181 11.409275523850871181 xy final 0.0086160162938049549702 xz final 0.019530798523493094615 yz final -0.0042958894151478230206 remap Changing box ... triclinic box = (-5.9366622 -7.6214754 -11.406412) to (5.9366622 7.6214754 11.406412) with tilt (0.0086138536 0.019525896 -0.0042948111) triclinic box = (-5.9366622 -7.6233889 -11.406412) to (5.9366622 7.6233889 11.406412) with tilt (0.0086138536 0.019525896 -0.0042948111) triclinic box = (-5.9366622 -7.6233889 -11.409276) to (5.9366622 7.6233889 11.409276) with tilt (0.0086138536 0.019525896 -0.0042948111) triclinic box = (-5.9366622 -7.6233889 -11.409276) to (5.9366622 7.6233889 11.409276) with tilt (0.0086160163 0.019525896 -0.0042948111) triclinic box = (-5.9366622 -7.6233889 -11.409276) to (5.9366622 7.6233889 11.409276) with tilt (0.0086160163 0.019530799 -0.0042948111) triclinic box = (-5.9366622 -7.6233889 -11.409276) to (5.9366622 7.6233889 11.409276) with tilt (0.0086160163 0.019530799 -0.0042958894) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29306073 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023444895 estimated relative force accuracy = 7.0603606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.24492706 -2.7391987 41445.926 12951.763 21756.121 149.77696 396.09901 69.617325 -63.167424 40903.949 12782.397 21471.622 147.81837 390.91933 68.706958 Loop time of 7.985e-06 on 1 procs for 0 steps with 352 atoms 112.7% 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 | | 7.985e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171932 ave 171932 max 171932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171932 Ave neighs/atom = 488.44318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25052.655656272389024 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 7.6253024407139831098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 7.6253024407139831098 z final -11.412139297827740947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 7.6253024407139831098 z final -11.412139297827740947 11.412139297827740947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 7.6253024407139831098 z final -11.412139297827740947 11.412139297827740947 xy final 0.0086181789484971755427 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 7.6253024407139831098 z final -11.412139297827740947 11.412139297827740947 xy final 0.0086181789484971755427 xz final 0.019535700832359430973 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9381523128944655454 5.9381523128944655454 y final -7.6253024407139831098 7.6253024407139831098 z final -11.412139297827740947 11.412139297827740947 xy final 0.0086181789484971755427 xz final 0.019535700832359430973 yz final -0.0042969677006435931174 remap Changing box ... triclinic box = (-5.9381523 -7.6233889 -11.409276) to (5.9381523 7.6233889 11.409276) with tilt (0.0086160163 0.019530799 -0.0042958894) triclinic box = (-5.9381523 -7.6253024 -11.409276) to (5.9381523 7.6253024 11.409276) with tilt (0.0086160163 0.019530799 -0.0042958894) triclinic box = (-5.9381523 -7.6253024 -11.412139) to (5.9381523 7.6253024 11.412139) with tilt (0.0086160163 0.019530799 -0.0042958894) triclinic box = (-5.9381523 -7.6253024 -11.412139) to (5.9381523 7.6253024 11.412139) with tilt (0.0086181789 0.019530799 -0.0042958894) triclinic box = (-5.9381523 -7.6253024 -11.412139) to (5.9381523 7.6253024 11.412139) with tilt (0.0086181789 0.019535701 -0.0042958894) triclinic box = (-5.9381523 -7.6253024 -11.412139) to (5.9381523 7.6253024 11.412139) with tilt (0.0086181789 0.019535701 -0.0042969677) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29304818 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002346098 estimated relative force accuracy = 7.0652045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.22962919 -2.7393328 40293.14 11897.606 20667.888 162.65714 398.99697 59.86124 -63.170515 39766.237 11742.024 20397.619 160.53012 393.77939 59.078451 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171810 ave 171810 max 171810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171810 Ave neighs/atom = 488.09659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23968.626804971587262 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 7.6272159419538123615 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 7.6272159419538123615 z final -11.415003071804612489 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 7.6272159419538123615 z final -11.415003071804612489 11.415003071804612489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 7.6272159419538123615 z final -11.415003071804612489 11.415003071804612489 xy final 0.0086203416031893961152 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 7.6272159419538123615 z final -11.415003071804612489 11.415003071804612489 xy final 0.0086203416031893961152 xz final 0.0195406031412257708 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9396424389453805759 5.9396424389453805759 y final -7.6272159419538123615 7.6272159419538123615 z final -11.415003071804612489 11.415003071804612489 xy final 0.0086203416031893961152 xz final 0.0195406031412257708 yz final -0.0042980459861393632143 remap Changing box ... triclinic box = (-5.9396424 -7.6253024 -11.412139) to (5.9396424 7.6253024 11.412139) with tilt (0.0086181789 0.019535701 -0.0042969677) triclinic box = (-5.9396424 -7.6272159 -11.412139) to (5.9396424 7.6272159 11.412139) with tilt (0.0086181789 0.019535701 -0.0042969677) triclinic box = (-5.9396424 -7.6272159 -11.415003) to (5.9396424 7.6272159 11.415003) with tilt (0.0086181789 0.019535701 -0.0042969677) triclinic box = (-5.9396424 -7.6272159 -11.415003) to (5.9396424 7.6272159 11.415003) with tilt (0.0086203416 0.019535701 -0.0042969677) triclinic box = (-5.9396424 -7.6272159 -11.415003) to (5.9396424 7.6272159 11.415003) with tilt (0.0086203416 0.019540603 -0.0042969677) triclinic box = (-5.9396424 -7.6272159 -11.415003) to (5.9396424 7.6272159 11.415003) with tilt (0.0086203416 0.019540603 -0.004298046) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29303562 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023477074 estimated relative force accuracy = 7.0700512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.21433145 -2.7394604 39143.342 10845.951 19582.322 175.64594 401.6527 50.635983 -63.173459 38631.475 10704.121 19326.249 173.34906 396.4004 49.973829 Loop time of 8.01e-07 on 1 procs for 0 steps with 352 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171694 ave 171694 max 171694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171694 Ave neighs/atom = 487.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22887.281579075995978 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 7.6291294431936398368 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 7.6291294431936398368 z final -11.417866845781482255 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 7.6291294431936398368 z final -11.417866845781482255 11.417866845781482255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 7.6291294431936398368 z final -11.417866845781482255 11.417866845781482255 xy final 0.0086225042578816166877 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 7.6291294431936398368 z final -11.417866845781482255 11.417866845781482255 xy final 0.0086225042578816166877 xz final 0.019545505450092110628 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9411325649962947182 5.9411325649962947182 y final -7.6291294431936398368 7.6291294431936398368 z final -11.417866845781482255 11.417866845781482255 xy final 0.0086225042578816166877 xz final 0.019545505450092110628 yz final -0.0042991242716351333111 remap Changing box ... triclinic box = (-5.9411326 -7.6272159 -11.415003) to (5.9411326 7.6272159 11.415003) with tilt (0.0086203416 0.019540603 -0.004298046) triclinic box = (-5.9411326 -7.6291294 -11.415003) to (5.9411326 7.6291294 11.415003) with tilt (0.0086203416 0.019540603 -0.004298046) triclinic box = (-5.9411326 -7.6291294 -11.417867) to (5.9411326 7.6291294 11.417867) with tilt (0.0086203416 0.019540603 -0.004298046) triclinic box = (-5.9411326 -7.6291294 -11.417867) to (5.9411326 7.6291294 11.417867) with tilt (0.0086225043 0.019540603 -0.004298046) triclinic box = (-5.9411326 -7.6291294 -11.417867) to (5.9411326 7.6291294 11.417867) with tilt (0.0086225043 0.019545505 -0.004298046) triclinic box = (-5.9411326 -7.6291294 -11.417867) to (5.9411326 7.6291294 11.417867) with tilt (0.0086225043 0.019545505 -0.0042991243) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29302307 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023493178 estimated relative force accuracy = 7.0749007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.1990343 -2.7395816 37996.232 9796.9421 18499.703 188.66165 403.97817 41.213165 -63.176252 37499.366 9668.8301 18257.787 186.19457 398.69546 40.674231 Loop time of 1.002e-06 on 1 procs for 0 steps with 352 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171552 ave 171552 max 171552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171552 Ave neighs/atom = 487.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21808.660967610074294 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 7.6310429444334673121 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 7.6310429444334673121 z final -11.42073061975835202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 7.6310429444334673121 z final -11.42073061975835202 11.42073061975835202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 7.6310429444334673121 z final -11.42073061975835202 11.42073061975835202 xy final 0.0086246669125738355255 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 7.6310429444334673121 z final -11.42073061975835202 11.42073061975835202 xy final 0.0086246669125738355255 xz final 0.019550407758958446985 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9426226910472097487 5.9426226910472097487 y final -7.6310429444334673121 7.6310429444334673121 z final -11.42073061975835202 11.42073061975835202 xy final 0.0086246669125738355255 xz final 0.019550407758958446985 yz final -0.004300202557130903408 remap Changing box ... triclinic box = (-5.9426227 -7.6291294 -11.417867) to (5.9426227 7.6291294 11.417867) with tilt (0.0086225043 0.019545505 -0.0042991243) triclinic box = (-5.9426227 -7.6310429 -11.417867) to (5.9426227 7.6310429 11.417867) with tilt (0.0086225043 0.019545505 -0.0042991243) triclinic box = (-5.9426227 -7.6310429 -11.420731) to (5.9426227 7.6310429 11.420731) with tilt (0.0086225043 0.019545505 -0.0042991243) triclinic box = (-5.9426227 -7.6310429 -11.420731) to (5.9426227 7.6310429 11.420731) with tilt (0.0086246669 0.019545505 -0.0042991243) triclinic box = (-5.9426227 -7.6310429 -11.420731) to (5.9426227 7.6310429 11.420731) with tilt (0.0086246669 0.019550408 -0.0042991243) triclinic box = (-5.9426227 -7.6310429 -11.420731) to (5.9426227 7.6310429 11.420731) with tilt (0.0086246669 0.019550408 -0.0043002026) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29301052 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023509291 estimated relative force accuracy = 7.0797531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.18373725 -2.7396969 36851.799 8750.833 17419.093 201.66673 406.68993 31.827145 -63.178911 36369.898 8636.4007 17191.309 199.02959 401.37176 31.41095 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171392 ave 171392 max 171392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171392 Ave neighs/atom = 486.90909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20732.535661548983626 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 7.6329564456732947875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 7.6329564456732947875 z final -11.423594393735221786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 7.6329564456732947875 z final -11.423594393735221786 11.423594393735221786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 7.6329564456732947875 z final -11.423594393735221786 11.423594393735221786 xy final 0.008626829567266056098 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 7.6329564456732947875 z final -11.423594393735221786 11.423594393735221786 xy final 0.008626829567266056098 xz final 0.019555310067824786813 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.944112817098123891 5.944112817098123891 y final -7.6329564456732947875 7.6329564456732947875 z final -11.423594393735221786 11.423594393735221786 xy final 0.008626829567266056098 xz final 0.019555310067824786813 yz final -0.0043012808426266735048 remap Changing box ... triclinic box = (-5.9441128 -7.6310429 -11.420731) to (5.9441128 7.6310429 11.420731) with tilt (0.0086246669 0.019550408 -0.0043002026) triclinic box = (-5.9441128 -7.6329564 -11.420731) to (5.9441128 7.6329564 11.420731) with tilt (0.0086246669 0.019550408 -0.0043002026) triclinic box = (-5.9441128 -7.6329564 -11.423594) to (5.9441128 7.6329564 11.423594) with tilt (0.0086246669 0.019550408 -0.0043002026) triclinic box = (-5.9441128 -7.6329564 -11.423594) to (5.9441128 7.6329564 11.423594) with tilt (0.0086268296 0.019550408 -0.0043002026) triclinic box = (-5.9441128 -7.6329564 -11.423594) to (5.9441128 7.6329564 11.423594) with tilt (0.0086268296 0.01955531 -0.0043002026) triclinic box = (-5.9441128 -7.6329564 -11.423594) to (5.9441128 7.6329564 11.423594) with tilt (0.0086268296 0.01955531 -0.0043012808) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29299797 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023525413 estimated relative force accuracy = 7.0846083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.16844466 -2.7398071 35709.741 7706.7156 16341.194 214.5158 409.10777 22.633708 -63.181453 35242.774 7605.9369 16127.504 211.71064 403.75798 22.337733 Loop time of 7.52e-07 on 1 procs for 0 steps with 352 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171296 ave 171296 max 171296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171296 Ave neighs/atom = 486.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19658.738576761617878 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 7.634869946913123151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 7.634869946913123151 z final -11.426458167712093328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 7.634869946913123151 z final -11.426458167712093328 11.426458167712093328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 7.634869946913123151 z final -11.426458167712093328 11.426458167712093328 xy final 0.0086289922219582766705 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 7.634869946913123151 z final -11.426458167712093328 11.426458167712093328 xy final 0.0086289922219582766705 xz final 0.01956021237669112664 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9456029431490389214 5.9456029431490389214 y final -7.634869946913123151 7.634869946913123151 z final -11.426458167712093328 11.426458167712093328 xy final 0.0086289922219582766705 xz final 0.01956021237669112664 yz final -0.0043023591281224436017 remap Changing box ... triclinic box = (-5.9456029 -7.6329564 -11.423594) to (5.9456029 7.6329564 11.423594) with tilt (0.0086268296 0.01955531 -0.0043012808) triclinic box = (-5.9456029 -7.6348699 -11.423594) to (5.9456029 7.6348699 11.423594) with tilt (0.0086268296 0.01955531 -0.0043012808) triclinic box = (-5.9456029 -7.6348699 -11.426458) to (5.9456029 7.6348699 11.426458) with tilt (0.0086268296 0.01955531 -0.0043012808) triclinic box = (-5.9456029 -7.6348699 -11.426458) to (5.9456029 7.6348699 11.426458) with tilt (0.0086289922 0.01955531 -0.0043012808) triclinic box = (-5.9456029 -7.6348699 -11.426458) to (5.9456029 7.6348699 11.426458) with tilt (0.0086289922 0.019560212 -0.0043012808) triclinic box = (-5.9456029 -7.6348699 -11.426458) to (5.9456029 7.6348699 11.426458) with tilt (0.0086289922 0.019560212 -0.0043023591) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29298542 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023541545 estimated relative force accuracy = 7.0894663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.15315081 -2.7399092 34571.224 6665.9739 15265.817 227.47899 411.88749 13.122946 -63.183808 34119.146 6578.8047 15066.19 224.5043 406.50135 12.951341 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171156 ave 171156 max 171156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171156 Ave neighs/atom = 486.23864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18588.046883546263416 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 7.6367834481529506263 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 7.6367834481529506263 z final -11.429321941688963093 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 7.6367834481529506263 z final -11.429321941688963093 11.429321941688963093 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 7.6367834481529506263 z final -11.429321941688963093 11.429321941688963093 xy final 0.0086311548766504955083 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 7.6367834481529506263 z final -11.429321941688963093 11.429321941688963093 xy final 0.0086311548766504955083 xz final 0.019565114685557462998 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9470930691999530637 5.9470930691999530637 y final -7.6367834481529506263 7.6367834481529506263 z final -11.429321941688963093 11.429321941688963093 xy final 0.0086311548766504955083 xz final 0.019565114685557462998 yz final -0.0043034374136182136986 remap Changing box ... triclinic box = (-5.9470931 -7.6348699 -11.426458) to (5.9470931 7.6348699 11.426458) with tilt (0.0086289922 0.019560212 -0.0043023591) triclinic box = (-5.9470931 -7.6367834 -11.426458) to (5.9470931 7.6367834 11.426458) with tilt (0.0086289922 0.019560212 -0.0043023591) triclinic box = (-5.9470931 -7.6367834 -11.429322) to (5.9470931 7.6367834 11.429322) with tilt (0.0086289922 0.019560212 -0.0043023591) triclinic box = (-5.9470931 -7.6367834 -11.429322) to (5.9470931 7.6367834 11.429322) with tilt (0.0086311549 0.019560212 -0.0043023591) triclinic box = (-5.9470931 -7.6367834 -11.429322) to (5.9470931 7.6367834 11.429322) with tilt (0.0086311549 0.019565115 -0.0043023591) triclinic box = (-5.9470931 -7.6367834 -11.429322) to (5.9470931 7.6367834 11.429322) with tilt (0.0086311549 0.019565115 -0.0043034374) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29297287 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023557686 estimated relative force accuracy = 7.0943272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.13785876 -2.7400066 33435.281 5627.6929 14192.162 240.37542 414.70421 3.5959837 -63.186054 32998.056 5554.101 14006.575 237.2321 409.28124 3.54896 Loop time of 9.61e-07 on 1 procs for 0 steps with 352 atoms 208.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171048 ave 171048 max 171048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171048 Ave neighs/atom = 485.93182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17519.577347959493636 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 7.6386969493927789898 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 7.6386969493927789898 z final -11.432185715665832859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 7.6386969493927789898 z final -11.432185715665832859 11.432185715665832859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 7.6386969493927789898 z final -11.432185715665832859 11.432185715665832859 xy final 0.0086333175313427160807 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 7.6386969493927789898 z final -11.432185715665832859 11.432185715665832859 xy final 0.0086333175313427160807 xz final 0.019570016994423802825 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.948583195250867206 5.948583195250867206 y final -7.6386969493927789898 7.6386969493927789898 z final -11.432185715665832859 11.432185715665832859 xy final 0.0086333175313427160807 xz final 0.019570016994423802825 yz final -0.0043045156991139837954 remap Changing box ... triclinic box = (-5.9485832 -7.6367834 -11.429322) to (5.9485832 7.6367834 11.429322) with tilt (0.0086311549 0.019565115 -0.0043034374) triclinic box = (-5.9485832 -7.6386969 -11.429322) to (5.9485832 7.6386969 11.429322) with tilt (0.0086311549 0.019565115 -0.0043034374) triclinic box = (-5.9485832 -7.6386969 -11.432186) to (5.9485832 7.6386969 11.432186) with tilt (0.0086311549 0.019565115 -0.0043034374) triclinic box = (-5.9485832 -7.6386969 -11.432186) to (5.9485832 7.6386969 11.432186) with tilt (0.0086333175 0.019565115 -0.0043034374) triclinic box = (-5.9485832 -7.6386969 -11.432186) to (5.9485832 7.6386969 11.432186) with tilt (0.0086333175 0.019570017 -0.0043034374) triclinic box = (-5.9485832 -7.6386969 -11.432186) to (5.9485832 7.6386969 11.432186) with tilt (0.0086333175 0.019570017 -0.0043045157) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29296032 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023573837 estimated relative force accuracy = 7.0991909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.12257062 -2.7400991 32301.885 4591.7643 13120.568 253.07259 417.34861 -5.8527335 -63.188187 31879.482 4531.719 12948.994 249.76323 411.89105 -5.7761989 Loop time of 1.012e-06 on 1 procs for 0 steps with 352 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170926 ave 170926 max 170926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170926 Ave neighs/atom = 485.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16453.39826345093752 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 7.6406104506326064651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 7.6406104506326064651 z final -11.435049489642702625 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 7.6406104506326064651 z final -11.435049489642702625 11.435049489642702625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 7.6406104506326064651 z final -11.435049489642702625 11.435049489642702625 xy final 0.0086354801860349366532 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 7.6406104506326064651 z final -11.435049489642702625 11.435049489642702625 xy final 0.0086354801860349366532 xz final 0.019574919303290139183 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9500733213017822365 5.9500733213017822365 y final -7.6406104506326064651 7.6406104506326064651 z final -11.435049489642702625 11.435049489642702625 xy final 0.0086354801860349366532 xz final 0.019574919303290139183 yz final -0.0043055939846097530249 remap Changing box ... triclinic box = (-5.9500733 -7.6386969 -11.432186) to (5.9500733 7.6386969 11.432186) with tilt (0.0086333175 0.019570017 -0.0043045157) triclinic box = (-5.9500733 -7.6406105 -11.432186) to (5.9500733 7.6406105 11.432186) with tilt (0.0086333175 0.019570017 -0.0043045157) triclinic box = (-5.9500733 -7.6406105 -11.435049) to (5.9500733 7.6406105 11.435049) with tilt (0.0086333175 0.019570017 -0.0043045157) triclinic box = (-5.9500733 -7.6406105 -11.435049) to (5.9500733 7.6406105 11.435049) with tilt (0.0086354802 0.019570017 -0.0043045157) triclinic box = (-5.9500733 -7.6406105 -11.435049) to (5.9500733 7.6406105 11.435049) with tilt (0.0086354802 0.019574919 -0.0043045157) triclinic box = (-5.9500733 -7.6406105 -11.435049) to (5.9500733 7.6406105 11.435049) with tilt (0.0086354802 0.019574919 -0.004305594) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29294777 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023589997 estimated relative force accuracy = 7.1040574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.10728006 -2.7401862 31171.02 3558.4306 12051.048 265.89322 420.19069 -15.143295 -63.190196 30763.405 3511.8979 11893.46 262.41621 414.69597 -14.945271 Loop time of 8.41e-07 on 1 procs for 0 steps with 352 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170788 ave 170788 max 170788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170788 Ave neighs/atom = 485.19318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15389.587465533633804 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 7.6425239518724348287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 7.6425239518724348287 z final -11.437913263619574167 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 7.6425239518724348287 z final -11.437913263619574167 11.437913263619574167 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 7.6425239518724348287 z final -11.437913263619574167 11.437913263619574167 xy final 0.0086376428407271572257 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 7.6425239518724348287 z final -11.437913263619574167 11.437913263619574167 xy final 0.0086376428407271572257 xz final 0.01957982161215647901 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.951563447352697267 5.951563447352697267 y final -7.6425239518724348287 7.6425239518724348287 z final -11.437913263619574167 11.437913263619574167 xy final 0.0086376428407271572257 xz final 0.01957982161215647901 yz final -0.0043066722701055239891 remap Changing box ... triclinic box = (-5.9515634 -7.6406105 -11.435049) to (5.9515634 7.6406105 11.435049) with tilt (0.0086354802 0.019574919 -0.004305594) triclinic box = (-5.9515634 -7.642524 -11.435049) to (5.9515634 7.642524 11.435049) with tilt (0.0086354802 0.019574919 -0.004305594) triclinic box = (-5.9515634 -7.642524 -11.437913) to (5.9515634 7.642524 11.437913) with tilt (0.0086354802 0.019574919 -0.004305594) triclinic box = (-5.9515634 -7.642524 -11.437913) to (5.9515634 7.642524 11.437913) with tilt (0.0086376428 0.019574919 -0.004305594) triclinic box = (-5.9515634 -7.642524 -11.437913) to (5.9515634 7.642524 11.437913) with tilt (0.0086376428 0.019579822 -0.004305594) triclinic box = (-5.9515634 -7.642524 -11.437913) to (5.9515634 7.642524 11.437913) with tilt (0.0086376428 0.019579822 -0.0043066723) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29293523 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023606166 estimated relative force accuracy = 7.1089268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.091990985 -2.7402678 30042.296 2527.9412 10983.779 278.71519 422.87536 -24.610578 -63.192076 29649.441 2494.884 10840.147 275.0705 417.34553 -24.288752 Loop time of 1.011e-06 on 1 procs for 0 steps with 352 atoms 197.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170650 ave 170650 max 170650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170650 Ave neighs/atom = 484.80114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14328.157343569469958 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 7.644437453112262304 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 7.644437453112262304 z final -11.440777037596443932 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 7.644437453112262304 z final -11.440777037596443932 11.440777037596443932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 7.644437453112262304 z final -11.440777037596443932 11.440777037596443932 xy final 0.0086398054954193760635 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 7.644437453112262304 z final -11.440777037596443932 11.440777037596443932 xy final 0.0086398054954193760635 xz final 0.019584723921022818838 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9530535734036114093 5.9530535734036114093 y final -7.644437453112262304 7.644437453112262304 z final -11.440777037596443932 11.440777037596443932 xy final 0.0086398054954193760635 xz final 0.019584723921022818838 yz final -0.0043077505556012932186 remap Changing box ... triclinic box = (-5.9530536 -7.642524 -11.437913) to (5.9530536 7.642524 11.437913) with tilt (0.0086376428 0.019579822 -0.0043066723) triclinic box = (-5.9530536 -7.6444375 -11.437913) to (5.9530536 7.6444375 11.437913) with tilt (0.0086376428 0.019579822 -0.0043066723) triclinic box = (-5.9530536 -7.6444375 -11.440777) to (5.9530536 7.6444375 11.440777) with tilt (0.0086376428 0.019579822 -0.0043066723) triclinic box = (-5.9530536 -7.6444375 -11.440777) to (5.9530536 7.6444375 11.440777) with tilt (0.0086398055 0.019579822 -0.0043066723) triclinic box = (-5.9530536 -7.6444375 -11.440777) to (5.9530536 7.6444375 11.440777) with tilt (0.0086398055 0.019584724 -0.0043066723) triclinic box = (-5.9530536 -7.6444375 -11.440777) to (5.9530536 7.6444375 11.440777) with tilt (0.0086398055 0.019584724 -0.0043077506) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29292269 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023622345 estimated relative force accuracy = 7.113799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.076703823 -2.7403425 28916.674 1500.0114 9919.1494 291.65791 425.51082 -33.826985 -63.193801 28538.538 1480.3961 9789.4393 287.84397 419.94653 -33.384639 Loop time of 8.91e-07 on 1 procs for 0 steps with 352 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170562 ave 170562 max 170562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170562 Ave neighs/atom = 484.55114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13269.457820391158748 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 7.6463509543520897793 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 7.6463509543520897793 z final -11.443640811573313698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 7.6463509543520897793 z final -11.443640811573313698 11.443640811573313698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 7.6463509543520897793 z final -11.443640811573313698 11.443640811573313698 xy final 0.008641968150111596636 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 7.6463509543520897793 z final -11.443640811573313698 11.443640811573313698 xy final 0.008641968150111596636 xz final 0.019589626229889155196 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9545436994545255516 5.9545436994545255516 y final -7.6463509543520897793 7.6463509543520897793 z final -11.443640811573313698 11.443640811573313698 xy final 0.008641968150111596636 xz final 0.019589626229889155196 yz final -0.0043088288410970633155 remap Changing box ... triclinic box = (-5.9545437 -7.6444375 -11.440777) to (5.9545437 7.6444375 11.440777) with tilt (0.0086398055 0.019584724 -0.0043077506) triclinic box = (-5.9545437 -7.646351 -11.440777) to (5.9545437 7.646351 11.440777) with tilt (0.0086398055 0.019584724 -0.0043077506) triclinic box = (-5.9545437 -7.646351 -11.443641) to (5.9545437 7.646351 11.443641) with tilt (0.0086398055 0.019584724 -0.0043077506) triclinic box = (-5.9545437 -7.646351 -11.443641) to (5.9545437 7.646351 11.443641) with tilt (0.0086419682 0.019584724 -0.0043077506) triclinic box = (-5.9545437 -7.646351 -11.443641) to (5.9545437 7.646351 11.443641) with tilt (0.0086419682 0.019589626 -0.0043077506) triclinic box = (-5.9545437 -7.646351 -11.443641) to (5.9545437 7.646351 11.443641) with tilt (0.0086419682 0.019589626 -0.0043088288) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29291014 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023638533 estimated relative force accuracy = 7.118674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.061415125 -2.7404102 27793.714 474.52892 8857.9573 304.40766 427.70882 -42.826266 -63.195362 27430.263 468.32364 8742.1242 300.427 422.11579 -42.266238 Loop time of 9.71e-07 on 1 procs for 0 steps with 352 atoms 206.0% 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 | | 9.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170432 ave 170432 max 170432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170432 Ave neighs/atom = 484.18182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12213.570407638917459 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 7.6482644555919172547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 7.6482644555919172547 z final -11.446504585550183464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 7.6482644555919172547 z final -11.446504585550183464 11.446504585550183464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 7.6482644555919172547 z final -11.446504585550183464 11.446504585550183464 xy final 0.0086441308048038172085 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 7.6482644555919172547 z final -11.446504585550183464 11.446504585550183464 xy final 0.0086441308048038172085 xz final 0.019594528538755495023 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9560338255054396939 5.9560338255054396939 y final -7.6482644555919172547 7.6482644555919172547 z final -11.446504585550183464 11.446504585550183464 xy final 0.0086441308048038172085 xz final 0.019594528538755495023 yz final -0.0043099071265928334123 remap Changing box ... triclinic box = (-5.9560338 -7.646351 -11.443641) to (5.9560338 7.646351 11.443641) with tilt (0.0086419682 0.019589626 -0.0043088288) triclinic box = (-5.9560338 -7.6482645 -11.443641) to (5.9560338 7.6482645 11.443641) with tilt (0.0086419682 0.019589626 -0.0043088288) triclinic box = (-5.9560338 -7.6482645 -11.446505) to (5.9560338 7.6482645 11.446505) with tilt (0.0086419682 0.019589626 -0.0043088288) triclinic box = (-5.9560338 -7.6482645 -11.446505) to (5.9560338 7.6482645 11.446505) with tilt (0.0086441308 0.019589626 -0.0043088288) triclinic box = (-5.9560338 -7.6482645 -11.446505) to (5.9560338 7.6482645 11.446505) with tilt (0.0086441308 0.019594529 -0.0043088288) triclinic box = (-5.9560338 -7.6482645 -11.446505) to (5.9560338 7.6482645 11.446505) with tilt (0.0086441308 0.019594529 -0.0043099071) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2928976 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023654731 estimated relative force accuracy = 7.1235519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.046129551 -2.7404742 26672.855 -548.0557 7797.6131 317.19286 430.34929 -52.05756 -63.196836 26324.061 -540.88892 7695.6458 313.04502 424.72173 -51.376817 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170296 ave 170296 max 170296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170296 Ave neighs/atom = 483.79545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11159.606036138862692 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 7.6501779568317465063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 7.6501779568317465063 z final -11.449368359527055006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 7.6501779568317465063 z final -11.449368359527055006 11.449368359527055006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 7.6501779568317465063 z final -11.449368359527055006 11.449368359527055006 xy final 0.008646293459496037781 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 7.6501779568317465063 z final -11.449368359527055006 11.449368359527055006 xy final 0.008646293459496037781 xz final 0.01959943084762183485 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9575239515563547243 5.9575239515563547243 y final -7.6501779568317465063 7.6501779568317465063 z final -11.449368359527055006 11.449368359527055006 xy final 0.008646293459496037781 xz final 0.01959943084762183485 yz final -0.0043109854120886035092 remap Changing box ... triclinic box = (-5.957524 -7.6482645 -11.446505) to (5.957524 7.6482645 11.446505) with tilt (0.0086441308 0.019594529 -0.0043099071) triclinic box = (-5.957524 -7.650178 -11.446505) to (5.957524 7.650178 11.446505) with tilt (0.0086441308 0.019594529 -0.0043099071) triclinic box = (-5.957524 -7.650178 -11.449368) to (5.957524 7.650178 11.449368) with tilt (0.0086441308 0.019594529 -0.0043099071) triclinic box = (-5.957524 -7.650178 -11.449368) to (5.957524 7.650178 11.449368) with tilt (0.0086462935 0.019594529 -0.0043099071) triclinic box = (-5.957524 -7.650178 -11.449368) to (5.957524 7.650178 11.449368) with tilt (0.0086462935 0.019599431 -0.0043099071) triclinic box = (-5.957524 -7.650178 -11.449368) to (5.957524 7.650178 11.449368) with tilt (0.0086462935 0.019599431 -0.0043109854) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29288506 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023670938 estimated relative force accuracy = 7.1284326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.030834879 -2.7405296 25555.254 -1568.1265 6741.072 329.81053 433.32018 -61.384835 -63.198115 25221.075 -1547.6205 6652.9208 325.49769 427.65377 -60.582122 Loop time of 1.112e-06 on 1 procs for 0 steps with 352 atoms 179.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170168 ave 170168 max 170168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170168 Ave neighs/atom = 483.43182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10108.791720652618096 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 7.6520914580715739817 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 7.6520914580715739817 z final -11.452232133503924771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 7.6520914580715739817 z final -11.452232133503924771 11.452232133503924771 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 7.6520914580715739817 z final -11.452232133503924771 11.452232133503924771 xy final 0.0086484561141882566188 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 7.6520914580715739817 z final -11.452232133503924771 11.452232133503924771 xy final 0.0086484561141882566188 xz final 0.019604333156488174678 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9590140776072697548 5.9590140776072697548 y final -7.6520914580715739817 7.6520914580715739817 z final -11.452232133503924771 11.452232133503924771 xy final 0.0086484561141882566188 xz final 0.019604333156488174678 yz final -0.0043120636975843736061 remap Changing box ... triclinic box = (-5.9590141 -7.650178 -11.449368) to (5.9590141 7.650178 11.449368) with tilt (0.0086462935 0.019599431 -0.0043109854) triclinic box = (-5.9590141 -7.6520915 -11.449368) to (5.9590141 7.6520915 11.449368) with tilt (0.0086462935 0.019599431 -0.0043109854) triclinic box = (-5.9590141 -7.6520915 -11.452232) to (5.9590141 7.6520915 11.452232) with tilt (0.0086462935 0.019599431 -0.0043109854) triclinic box = (-5.9590141 -7.6520915 -11.452232) to (5.9590141 7.6520915 11.452232) with tilt (0.0086484561 0.019599431 -0.0043109854) triclinic box = (-5.9590141 -7.6520915 -11.452232) to (5.9590141 7.6520915 11.452232) with tilt (0.0086484561 0.019604333 -0.0043109854) triclinic box = (-5.9590141 -7.6520915 -11.452232) to (5.9590141 7.6520915 11.452232) with tilt (0.0086484561 0.019604333 -0.0043120637) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29287252 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023687154 estimated relative force accuracy = 7.1333162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.015550921 -2.7405798 24440.268 -2585.6299 5686.3991 342.55575 435.92145 -70.725132 -63.199273 24120.669 -2551.8183 5612.0396 338.07624 430.22102 -69.800278 Loop time of 9.32e-07 on 1 procs for 0 steps with 352 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170052 ave 170052 max 170052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170052 Ave neighs/atom = 483.10227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9060.2967829269236972 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 7.654004959311401457 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 7.654004959311401457 z final -11.455095907480794537 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 7.654004959311401457 z final -11.455095907480794537 11.455095907480794537 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 7.654004959311401457 z final -11.455095907480794537 11.455095907480794537 xy final 0.0086506187688804771913 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 7.654004959311401457 z final -11.455095907480794537 11.455095907480794537 xy final 0.0086506187688804771913 xz final 0.019609235465354511035 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9605042036581838971 5.9605042036581838971 y final -7.654004959311401457 7.654004959311401457 z final -11.455095907480794537 11.455095907480794537 xy final 0.0086506187688804771913 xz final 0.019609235465354511035 yz final -0.0043131419830801437029 remap Changing box ... triclinic box = (-5.9605042 -7.6520915 -11.452232) to (5.9605042 7.6520915 11.452232) with tilt (0.0086484561 0.019604333 -0.0043120637) triclinic box = (-5.9605042 -7.654005 -11.452232) to (5.9605042 7.654005 11.452232) with tilt (0.0086484561 0.019604333 -0.0043120637) triclinic box = (-5.9605042 -7.654005 -11.455096) to (5.9605042 7.654005 11.455096) with tilt (0.0086484561 0.019604333 -0.0043120637) triclinic box = (-5.9605042 -7.654005 -11.455096) to (5.9605042 7.654005 11.455096) with tilt (0.0086506188 0.019604333 -0.0043120637) triclinic box = (-5.9605042 -7.654005 -11.455096) to (5.9605042 7.654005 11.455096) with tilt (0.0086506188 0.019609235 -0.0043120637) triclinic box = (-5.9605042 -7.654005 -11.455096) to (5.9605042 7.654005 11.455096) with tilt (0.0086506188 0.019609235 -0.004313142) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29285998 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002370338 estimated relative force accuracy = 7.1382025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.0017046097 -2.7406255 23327.728 -3600.7422 4633.131 355.31695 438.66237 -80.078445 -63.200325 23022.677 -3553.6563 4572.5448 350.67057 432.9261 -79.031281 Loop time of 8.91e-07 on 1 procs for 0 steps with 352 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169928 ave 169928 max 169928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169928 Ave neighs/atom = 482.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8013.8552952941226977 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 7.6559184605512298205 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 7.6559184605512298205 z final -11.457959681457666079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 7.6559184605512298205 z final -11.457959681457666079 11.457959681457666079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 7.6559184605512298205 z final -11.457959681457666079 11.457959681457666079 xy final 0.0086527814235726977637 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 7.6559184605512298205 z final -11.457959681457666079 11.457959681457666079 xy final 0.0086527814235726977637 xz final 0.019614137774220850863 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9619943297090989276 5.9619943297090989276 y final -7.6559184605512298205 7.6559184605512298205 z final -11.457959681457666079 11.457959681457666079 xy final 0.0086527814235726977637 xz final 0.019614137774220850863 yz final -0.0043142202685759137998 remap Changing box ... triclinic box = (-5.9619943 -7.654005 -11.455096) to (5.9619943 7.654005 11.455096) with tilt (0.0086506188 0.019609235 -0.004313142) triclinic box = (-5.9619943 -7.6559185 -11.455096) to (5.9619943 7.6559185 11.455096) with tilt (0.0086506188 0.019609235 -0.004313142) triclinic box = (-5.9619943 -7.6559185 -11.45796) to (5.9619943 7.6559185 11.45796) with tilt (0.0086506188 0.019609235 -0.004313142) triclinic box = (-5.9619943 -7.6559185 -11.45796) to (5.9619943 7.6559185 11.45796) with tilt (0.0086527814 0.019609235 -0.004313142) triclinic box = (-5.9619943 -7.6559185 -11.45796) to (5.9619943 7.6559185 11.45796) with tilt (0.0086527814 0.019614138 -0.004313142) triclinic box = (-5.9619943 -7.6559185 -11.45796) to (5.9619943 7.6559185 11.45796) with tilt (0.0086527814 0.019614138 -0.0043142203) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29284745 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023719615 estimated relative force accuracy = 7.1430918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.015022623 -2.7406639 22217.701 -4613.315 3583.5891 368.04561 441.59626 -89.205629 -63.201212 21927.166 -4552.988 3536.7275 363.23278 435.82162 -88.039111 Loop time of 8.52e-07 on 1 procs for 0 steps with 352 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169832 ave 169832 max 169832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169832 Ave neighs/atom = 482.47727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6970.3018078134509778 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 7.6578319617910564077 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 7.6578319617910564077 z final -11.460823455434534068 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 7.6578319617910564077 z final -11.460823455434534068 11.460823455434534068 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 7.6578319617910564077 z final -11.460823455434534068 11.460823455434534068 xy final 0.0086549440782649166015 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 7.6578319617910564077 z final -11.460823455434534068 11.460823455434534068 xy final 0.0086549440782649166015 xz final 0.019619040083087187221 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9634844557600130699 5.9634844557600130699 y final -7.6578319617910564077 7.6578319617910564077 z final -11.460823455434534068 11.460823455434534068 xy final 0.0086549440782649166015 xz final 0.019619040083087187221 yz final -0.0043152985540716838966 remap Changing box ... triclinic box = (-5.9634845 -7.6559185 -11.45796) to (5.9634845 7.6559185 11.45796) with tilt (0.0086527814 0.019614138 -0.0043142203) triclinic box = (-5.9634845 -7.657832 -11.45796) to (5.9634845 7.657832 11.45796) with tilt (0.0086527814 0.019614138 -0.0043142203) triclinic box = (-5.9634845 -7.657832 -11.460823) to (5.9634845 7.657832 11.460823) with tilt (0.0086527814 0.019614138 -0.0043142203) triclinic box = (-5.9634845 -7.657832 -11.460823) to (5.9634845 7.657832 11.460823) with tilt (0.0086549441 0.019614138 -0.0043142203) triclinic box = (-5.9634845 -7.657832 -11.460823) to (5.9634845 7.657832 11.460823) with tilt (0.0086549441 0.01961904 -0.0043142203) triclinic box = (-5.9634845 -7.657832 -11.460823) to (5.9634845 7.657832 11.460823) with tilt (0.0086549441 0.01961904 -0.0043152986) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29283491 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002373586 estimated relative force accuracy = 7.1479838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.030302109 -2.7406969 21110.102 -5622.9702 2535.5733 380.58637 444.14605 -98.422861 -63.201972 20834.051 -5549.4401 2502.4163 375.60955 438.33807 -97.135812 Loop time of 9.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169728 ave 169728 max 169728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169728 Ave neighs/atom = 482.18182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5929.0088934657296704 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 7.6597454630308856594 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 7.6597454630308856594 z final -11.46368722941140561 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 7.6597454630308856594 z final -11.46368722941140561 11.46368722941140561 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 7.6597454630308856594 z final -11.46368722941140561 11.46368722941140561 xy final 0.008657106732957137174 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 7.6597454630308856594 z final -11.46368722941140561 11.46368722941140561 xy final 0.008657106732957137174 xz final 0.019623942391953527048 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9649745818109281004 5.9649745818109281004 y final -7.6597454630308856594 7.6597454630308856594 z final -11.46368722941140561 11.46368722941140561 xy final 0.008657106732957137174 xz final 0.019623942391953527048 yz final -0.0043163768395674539935 remap Changing box ... triclinic box = (-5.9649746 -7.657832 -11.460823) to (5.9649746 7.657832 11.460823) with tilt (0.0086549441 0.01961904 -0.0043152986) triclinic box = (-5.9649746 -7.6597455 -11.460823) to (5.9649746 7.6597455 11.460823) with tilt (0.0086549441 0.01961904 -0.0043152986) triclinic box = (-5.9649746 -7.6597455 -11.463687) to (5.9649746 7.6597455 11.463687) with tilt (0.0086549441 0.01961904 -0.0043152986) triclinic box = (-5.9649746 -7.6597455 -11.463687) to (5.9649746 7.6597455 11.463687) with tilt (0.0086571067 0.01961904 -0.0043152986) triclinic box = (-5.9649746 -7.6597455 -11.463687) to (5.9649746 7.6597455 11.463687) with tilt (0.0086571067 0.019623942 -0.0043152986) triclinic box = (-5.9649746 -7.6597455 -11.463687) to (5.9649746 7.6597455 11.463687) with tilt (0.0086571067 0.019623942 -0.0043163768) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29282238 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023752114 estimated relative force accuracy = 7.1528787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.045580348 -2.7407233 20005.48 -6630.1428 1490.0542 393.14091 446.63554 -107.64492 -63.20258 19743.873 -6543.4422 1470.5692 387.99991 440.795 -106.23727 Loop time of 8.82e-07 on 1 procs for 0 steps with 352 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169606 ave 169606 max 169606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169606 Ave neighs/atom = 481.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4890.3334188842782169 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 7.6616589642707122465 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 7.6616589642707122465 z final -11.4665510033882736 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 7.6616589642707122465 z final -11.4665510033882736 11.4665510033882736 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 7.6616589642707122465 z final -11.4665510033882736 11.4665510033882736 xy final 0.0086592693876493560118 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 7.6616589642707122465 z final -11.4665510033882736 11.4665510033882736 xy final 0.0086592693876493560118 xz final 0.019628844700819863406 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9664647078618413545 5.9664647078618413545 y final -7.6616589642707122465 7.6616589642707122465 z final -11.4665510033882736 11.4665510033882736 xy final 0.0086592693876493560118 xz final 0.019628844700819863406 yz final -0.004317455125063223223 remap Changing box ... triclinic box = (-5.9664647 -7.6597455 -11.463687) to (5.9664647 7.6597455 11.463687) with tilt (0.0086571067 0.019623942 -0.0043163768) triclinic box = (-5.9664647 -7.661659 -11.463687) to (5.9664647 7.661659 11.463687) with tilt (0.0086571067 0.019623942 -0.0043163768) triclinic box = (-5.9664647 -7.661659 -11.466551) to (5.9664647 7.661659 11.466551) with tilt (0.0086571067 0.019623942 -0.0043163768) triclinic box = (-5.9664647 -7.661659 -11.466551) to (5.9664647 7.661659 11.466551) with tilt (0.0086592694 0.019623942 -0.0043163768) triclinic box = (-5.9664647 -7.661659 -11.466551) to (5.9664647 7.661659 11.466551) with tilt (0.0086592694 0.019628845 -0.0043163768) triclinic box = (-5.9664647 -7.661659 -11.466551) to (5.9664647 7.661659 11.466551) with tilt (0.0086592694 0.019628845 -0.0043174551) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29280984 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023768378 estimated relative force accuracy = 7.1577764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.060858743 -2.7407446 18903.301 -7635.3227 446.83224 405.76591 449.14486 -116.74056 -63.203072 18656.107 -7535.4776 440.98913 400.45982 443.27151 -115.21397 Loop time of 9.82e-07 on 1 procs for 0 steps with 352 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169484 ave 169484 max 169484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169484 Ave neighs/atom = 481.48864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3853.8729541454490573 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 7.66357246551054061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 7.66357246551054061 z final -11.469414777365145142 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 7.66357246551054061 z final -11.469414777365145142 11.469414777365145142 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 7.66357246551054061 z final -11.469414777365145142 11.469414777365145142 xy final 0.008661432042341578319 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 7.66357246551054061 z final -11.469414777365145142 11.469414777365145142 xy final 0.008661432042341578319 xz final 0.019633747009686203233 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.967954833912756385 5.967954833912756385 y final -7.66357246551054061 7.66357246551054061 z final -11.469414777365145142 11.469414777365145142 xy final 0.008661432042341578319 xz final 0.019633747009686203233 yz final -0.0043185334105589941872 remap Changing box ... triclinic box = (-5.9679548 -7.661659 -11.466551) to (5.9679548 7.661659 11.466551) with tilt (0.0086592694 0.019628845 -0.0043174551) triclinic box = (-5.9679548 -7.6635725 -11.466551) to (5.9679548 7.6635725 11.466551) with tilt (0.0086592694 0.019628845 -0.0043174551) triclinic box = (-5.9679548 -7.6635725 -11.469415) to (5.9679548 7.6635725 11.469415) with tilt (0.0086592694 0.019628845 -0.0043174551) triclinic box = (-5.9679548 -7.6635725 -11.469415) to (5.9679548 7.6635725 11.469415) with tilt (0.008661432 0.019628845 -0.0043174551) triclinic box = (-5.9679548 -7.6635725 -11.469415) to (5.9679548 7.6635725 11.469415) with tilt (0.008661432 0.019633747 -0.0043174551) triclinic box = (-5.9679548 -7.6635725 -11.469415) to (5.9679548 7.6635725 11.469415) with tilt (0.008661432 0.019633747 -0.0043185334) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29279731 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023784651 estimated relative force accuracy = 7.162677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.076136524 -2.7407595 17803.694 -8637.6004 -594.04071 418.43294 451.64891 -125.50658 -63.203415 17570.88 -8524.6488 -586.27259 412.9612 445.74282 -123.86537 Loop time of 9.52e-07 on 1 procs for 0 steps with 352 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169360 ave 169360 max 169360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169360 Ave neighs/atom = 481.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2819.9861829629562635 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 7.6654859667503689735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 7.6654859667503689735 z final -11.472278551342016684 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 7.6654859667503689735 z final -11.472278551342016684 11.472278551342016684 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 7.6654859667503689735 z final -11.472278551342016684 11.472278551342016684 xy final 0.0086635946970337988915 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 7.6654859667503689735 z final -11.472278551342016684 11.472278551342016684 xy final 0.0086635946970337988915 xz final 0.01963864931855254306 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9694449599636714154 5.9694449599636714154 y final -7.6654859667503689735 7.6654859667503689735 z final -11.472278551342016684 11.472278551342016684 xy final 0.0086635946970337988915 xz final 0.01963864931855254306 yz final -0.0043196116960547642841 remap Changing box ... triclinic box = (-5.969445 -7.6635725 -11.469415) to (5.969445 7.6635725 11.469415) with tilt (0.008661432 0.019633747 -0.0043185334) triclinic box = (-5.969445 -7.665486 -11.469415) to (5.969445 7.665486 11.469415) with tilt (0.008661432 0.019633747 -0.0043185334) triclinic box = (-5.969445 -7.665486 -11.472279) to (5.969445 7.665486 11.472279) with tilt (0.008661432 0.019633747 -0.0043185334) triclinic box = (-5.969445 -7.665486 -11.472279) to (5.969445 7.665486 11.472279) with tilt (0.0086635947 0.019633747 -0.0043185334) triclinic box = (-5.969445 -7.665486 -11.472279) to (5.969445 7.665486 11.472279) with tilt (0.0086635947 0.019638649 -0.0043185334) triclinic box = (-5.969445 -7.665486 -11.472279) to (5.969445 7.665486 11.472279) with tilt (0.0086635947 0.019638649 -0.0043196117) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29278478 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023800933 estimated relative force accuracy = 7.1675804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.091409553 -2.7407686 16706.783 -9637.4732 -1632.8257 430.98992 454.56019 -134.81423 -63.203626 16488.312 -9511.4466 -1611.4737 425.35398 448.61603 -133.0513 Loop time of 8.52e-07 on 1 procs for 0 steps with 352 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169238 ave 169238 max 169238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169238 Ave neighs/atom = 480.78977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1788.4640720278225672 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 7.6673994679901955607 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 7.6673994679901955607 z final -11.475142325318884673 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 7.6673994679901955607 z final -11.475142325318884673 11.475142325318884673 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 7.6673994679901955607 z final -11.475142325318884673 11.475142325318884673 xy final 0.0086657573517260177293 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 7.6673994679901955607 z final -11.475142325318884673 11.475142325318884673 xy final 0.0086657573517260177293 xz final 0.019643551627418879418 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9709350860145855577 5.9709350860145855577 y final -7.6673994679901955607 7.6673994679901955607 z final -11.475142325318884673 11.475142325318884673 xy final 0.0086657573517260177293 xz final 0.019643551627418879418 yz final -0.0043206899815505335136 remap Changing box ... triclinic box = (-5.9709351 -7.665486 -11.472279) to (5.9709351 7.665486 11.472279) with tilt (0.0086635947 0.019638649 -0.0043196117) triclinic box = (-5.9709351 -7.6673995 -11.472279) to (5.9709351 7.6673995 11.472279) with tilt (0.0086635947 0.019638649 -0.0043196117) triclinic box = (-5.9709351 -7.6673995 -11.475142) to (5.9709351 7.6673995 11.475142) with tilt (0.0086635947 0.019638649 -0.0043196117) triclinic box = (-5.9709351 -7.6673995 -11.475142) to (5.9709351 7.6673995 11.475142) with tilt (0.0086657574 0.019638649 -0.0043196117) triclinic box = (-5.9709351 -7.6673995 -11.475142) to (5.9709351 7.6673995 11.475142) with tilt (0.0086657574 0.019643552 -0.0043196117) triclinic box = (-5.9709351 -7.6673995 -11.475142) to (5.9709351 7.6673995 11.475142) with tilt (0.0086657574 0.019643552 -0.00432069) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29277225 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023817225 estimated relative force accuracy = 7.1724866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.10668456 -2.7407731 15611.985 -10634.914 -2669.6962 443.60184 456.97234 -143.83157 -63.20373 15407.832 -10495.844 -2634.7853 437.80097 450.99663 -141.95073 Loop time of 1.012e-06 on 1 procs for 0 steps with 352 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169084 ave 169084 max 169084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169084 Ave neighs/atom = 480.35227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 759.06731456260467894 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 -5.9724252120655005882 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final 0.0086679200064182383018 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final 0.0086679200064182383018 xz final 0.019648453936285219246 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final 0.0086679200064182383018 xz final 0.019648453936285219246 yz final -0.0043217682670463036104 remap Changing box ... triclinic box = (-5.9724252 -7.6673995 -11.475142) to (5.9724252 7.6673995 11.475142) with tilt (0.0086657574 0.019643552 -0.00432069) triclinic box = (-5.9724252 -7.669313 -11.475142) to (5.9724252 7.669313 11.475142) with tilt (0.0086657574 0.019643552 -0.00432069) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.0086657574 0.019643552 -0.00432069) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.00866792 0.019643552 -0.00432069) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.00866792 0.019648454 -0.00432069) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.00866792 0.019648454 -0.0043217683) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29275972 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023833527 estimated relative force accuracy = 7.1773957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.12196916 -2.7407717 14520.045 -11629.689 -3704.7112 456.04376 459.38863 -152.85385 -63.203698 14330.17 -11477.611 -3656.2657 450.0802 453.38133 -150.85502 Loop time of 9.32e-07 on 1 procs for 0 steps with 352 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168990 ave 168990 max 168990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168990 Ave neighs/atom = 480.08523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 267.90212438814785401 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 -5.9739153381164156187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 7.6712264704698531759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 7.6712264704698531759 z final -11.480869873272627757 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 7.6712264704698531759 z final -11.480869873272627757 11.480869873272627757 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 7.6712264704698531759 z final -11.480869873272627757 11.480869873272627757 xy final 0.0086700826611104588743 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 7.6712264704698531759 z final -11.480869873272627757 11.480869873272627757 xy final 0.0086700826611104588743 xz final 0.019653356245151559073 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9739153381164156187 5.9739153381164156187 y final -7.6712264704698531759 7.6712264704698531759 z final -11.480869873272627757 11.480869873272627757 xy final 0.0086700826611104588743 xz final 0.019653356245151559073 yz final -0.0043228465525420745746 remap Changing box ... triclinic box = (-5.9739153 -7.669313 -11.478006) to (5.9739153 7.669313 11.478006) with tilt (0.00866792 0.019648454 -0.0043217683) triclinic box = (-5.9739153 -7.6712265 -11.478006) to (5.9739153 7.6712265 11.478006) with tilt (0.00866792 0.019648454 -0.0043217683) triclinic box = (-5.9739153 -7.6712265 -11.48087) to (5.9739153 7.6712265 11.48087) with tilt (0.00866792 0.019648454 -0.0043217683) triclinic box = (-5.9739153 -7.6712265 -11.48087) to (5.9739153 7.6712265 11.48087) with tilt (0.0086700827 0.019648454 -0.0043217683) triclinic box = (-5.9739153 -7.6712265 -11.48087) to (5.9739153 7.6712265 11.48087) with tilt (0.0086700827 0.019653356 -0.0043217683) triclinic box = (-5.9739153 -7.6712265 -11.48087) to (5.9739153 7.6712265 11.48087) with tilt (0.0086700827 0.019653356 -0.0043228466) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29274719 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023849837 estimated relative force accuracy = 7.1823076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.13724141 -2.7407627 13430.643 -12621.733 -4736.482 468.84101 462.05785 -161.95471 -63.203491 13255.014 -12456.682 -4674.5442 462.71011 456.01564 -159.83687 Loop time of 9.51e-07 on 1 procs for 0 steps with 352 atoms 210.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168844 ave 168844 max 168844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168844 Ave neighs/atom = 479.67045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 7.673139971709679763 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 7.673139971709679763 z final -11.483733647249495746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 7.673139971709679763 z final -11.483733647249495746 11.483733647249495746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 7.673139971709679763 z final -11.483733647249495746 11.483733647249495746 xy final 0.008672245315802677712 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 7.673139971709679763 z final -11.483733647249495746 11.483733647249495746 xy final 0.008672245315802677712 xz final 0.019658258554017895431 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9754054641673288728 5.9754054641673288728 y final -7.673139971709679763 7.673139971709679763 z final -11.483733647249495746 11.483733647249495746 xy final 0.008672245315802677712 xz final 0.019658258554017895431 yz final -0.0043239248380378438041 remap Changing box ... triclinic box = (-5.9754055 -7.6712265 -11.48087) to (5.9754055 7.6712265 11.48087) with tilt (0.0086700827 0.019653356 -0.0043228466) triclinic box = (-5.9754055 -7.67314 -11.48087) to (5.9754055 7.67314 11.48087) with tilt (0.0086700827 0.019653356 -0.0043228466) triclinic box = (-5.9754055 -7.67314 -11.483734) to (5.9754055 7.67314 11.483734) with tilt (0.0086700827 0.019653356 -0.0043228466) triclinic box = (-5.9754055 -7.67314 -11.483734) to (5.9754055 7.67314 11.483734) with tilt (0.0086722453 0.019653356 -0.0043228466) triclinic box = (-5.9754055 -7.67314 -11.483734) to (5.9754055 7.67314 11.483734) with tilt (0.0086722453 0.019658259 -0.0043228466) triclinic box = (-5.9754055 -7.67314 -11.483734) to (5.9754055 7.67314 11.483734) with tilt (0.0086722453 0.019658259 -0.0043239248) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29273467 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023866157 estimated relative force accuracy = 7.1872224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.15251234 -2.7407486 12343.729 -13611.342 -5766.2792 481.53979 464.60584 -171.24573 -63.203164 12182.313 -13433.35 -5690.8751 475.24282 458.53031 -169.00639 Loop time of 8.52e-07 on 1 procs for 0 steps with 352 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168750 ave 168750 max 168750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168750 Ave neighs/atom = 479.40341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 7.6750534729495081265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 7.6750534729495081265 z final -11.486597421226367288 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 7.6750534729495081265 z final -11.486597421226367288 11.486597421226367288 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 7.6750534729495081265 z final -11.486597421226367288 11.486597421226367288 xy final 0.0086744079704948982845 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 7.6750534729495081265 z final -11.486597421226367288 11.486597421226367288 xy final 0.0086744079704948982845 xz final 0.019663160862884235258 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9768955902182439033 5.9768955902182439033 y final -7.6750534729495081265 7.6750534729495081265 z final -11.486597421226367288 11.486597421226367288 xy final 0.0086744079704948982845 xz final 0.019663160862884235258 yz final -0.004325003123533613901 remap Changing box ... triclinic box = (-5.9768956 -7.67314 -11.483734) to (5.9768956 7.67314 11.483734) with tilt (0.0086722453 0.019658259 -0.0043239248) triclinic box = (-5.9768956 -7.6750535 -11.483734) to (5.9768956 7.6750535 11.483734) with tilt (0.0086722453 0.019658259 -0.0043239248) triclinic box = (-5.9768956 -7.6750535 -11.486597) to (5.9768956 7.6750535 11.486597) with tilt (0.0086722453 0.019658259 -0.0043239248) triclinic box = (-5.9768956 -7.6750535 -11.486597) to (5.9768956 7.6750535 11.486597) with tilt (0.008674408 0.019658259 -0.0043239248) triclinic box = (-5.9768956 -7.6750535 -11.486597) to (5.9768956 7.6750535 11.486597) with tilt (0.008674408 0.019663161 -0.0043239248) triclinic box = (-5.9768956 -7.6750535 -11.486597) to (5.9768956 7.6750535 11.486597) with tilt (0.008674408 0.019663161 -0.0043250031) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29272214 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023882487 estimated relative force accuracy = 7.19214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.16778232 -2.7407301 11259.573 -14598.742 -6795.0984 493.9219 467.321 -180.24553 -63.202739 11112.334 -14407.838 -6706.2408 487.46301 461.20996 -177.88851 Loop time of 8.71e-07 on 1 procs for 0 steps with 352 atoms 344.4% 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 | | 8.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168620 ave 168620 max 168620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168620 Ave neighs/atom = 479.03409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 7.6769669741893347137 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 7.6769669741893347137 z final -11.489461195203235278 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 7.6769669741893347137 z final -11.489461195203235278 11.489461195203235278 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 7.6769669741893347137 z final -11.489461195203235278 11.489461195203235278 xy final 0.0086765706251871171223 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 7.6769669741893347137 z final -11.489461195203235278 11.489461195203235278 xy final 0.0086765706251871171223 xz final 0.019668063171750571616 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9783857162691580456 5.9783857162691580456 y final -7.6769669741893347137 7.6769669741893347137 z final -11.489461195203235278 11.489461195203235278 xy final 0.0086765706251871171223 xz final 0.019668063171750571616 yz final -0.0043260814090293839979 remap Changing box ... triclinic box = (-5.9783857 -7.6750535 -11.486597) to (5.9783857 7.6750535 11.486597) with tilt (0.008674408 0.019663161 -0.0043250031) triclinic box = (-5.9783857 -7.676967 -11.486597) to (5.9783857 7.676967 11.486597) with tilt (0.008674408 0.019663161 -0.0043250031) triclinic box = (-5.9783857 -7.676967 -11.489461) to (5.9783857 7.676967 11.489461) with tilt (0.008674408 0.019663161 -0.0043250031) triclinic box = (-5.9783857 -7.676967 -11.489461) to (5.9783857 7.676967 11.489461) with tilt (0.0086765706 0.019663161 -0.0043250031) triclinic box = (-5.9783857 -7.676967 -11.489461) to (5.9783857 7.676967 11.489461) with tilt (0.0086765706 0.019668063 -0.0043250031) triclinic box = (-5.9783857 -7.676967 -11.489461) to (5.9783857 7.676967 11.489461) with tilt (0.0086765706 0.019668063 -0.0043260814) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29270962 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023898826 estimated relative force accuracy = 7.1970604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.18305196 -2.740705 10177.506 -15583.772 -7820.507 506.44711 470.09701 -189.21863 -63.20216 10044.417 -15379.987 -7718.2403 499.82444 463.94968 -186.74427 Loop time of 7.91e-07 on 1 procs for 0 steps with 352 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168490 ave 168490 max 168490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168490 Ave neighs/atom = 478.66477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 7.6788804754291630772 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 7.6788804754291630772 z final -11.49232496918010682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 7.6788804754291630772 z final -11.49232496918010682 11.49232496918010682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 7.6788804754291630772 z final -11.49232496918010682 11.49232496918010682 xy final 0.0086787332798793376948 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 7.6788804754291630772 z final -11.49232496918010682 11.49232496918010682 xy final 0.0086787332798793376948 xz final 0.019672965480616911443 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9798758423200730761 5.9798758423200730761 y final -7.6788804754291630772 7.6788804754291630772 z final -11.49232496918010682 11.49232496918010682 xy final 0.0086787332798793376948 xz final 0.019672965480616911443 yz final -0.0043271596945251540947 remap Changing box ... triclinic box = (-5.9798758 -7.676967 -11.489461) to (5.9798758 7.676967 11.489461) with tilt (0.0086765706 0.019668063 -0.0043260814) triclinic box = (-5.9798758 -7.6788805 -11.489461) to (5.9798758 7.6788805 11.489461) with tilt (0.0086765706 0.019668063 -0.0043260814) triclinic box = (-5.9798758 -7.6788805 -11.492325) to (5.9798758 7.6788805 11.492325) with tilt (0.0086765706 0.019668063 -0.0043260814) triclinic box = (-5.9798758 -7.6788805 -11.492325) to (5.9798758 7.6788805 11.492325) with tilt (0.0086787333 0.019668063 -0.0043260814) triclinic box = (-5.9798758 -7.6788805 -11.492325) to (5.9798758 7.6788805 11.492325) with tilt (0.0086787333 0.019672965 -0.0043260814) triclinic box = (-5.9798758 -7.6788805 -11.492325) to (5.9798758 7.6788805 11.492325) with tilt (0.0086787333 0.019672965 -0.0043271597) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29269709 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023915174 estimated relative force accuracy = 7.2019837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.19831976 -2.7406757 9098.0103 -16566.554 -8844.9467 518.92624 472.86022 -198.41639 -63.201485 8979.0381 -16349.917 -8729.2837 512.14038 466.67676 -195.82175 Loop time of 7.81e-07 on 1 procs for 0 steps with 352 atoms 384.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168376 ave 168376 max 168376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168376 Ave neighs/atom = 478.34091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 7.6807939766689914407 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 7.6807939766689914407 z final -11.495188743156978362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 7.6807939766689914407 z final -11.495188743156978362 11.495188743156978362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 7.6807939766689914407 z final -11.495188743156978362 11.495188743156978362 xy final 0.008680895934571560002 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 7.6807939766689914407 z final -11.495188743156978362 11.495188743156978362 xy final 0.008680895934571560002 xz final 0.019677867789483251271 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9813659683709881065 5.9813659683709881065 y final -7.6807939766689914407 7.6807939766689914407 z final -11.495188743156978362 11.495188743156978362 xy final 0.008680895934571560002 xz final 0.019677867789483251271 yz final -0.0043282379800209241916 remap Changing box ... triclinic box = (-5.981366 -7.6788805 -11.492325) to (5.981366 7.6788805 11.492325) with tilt (0.0086787333 0.019672965 -0.0043271597) triclinic box = (-5.981366 -7.680794 -11.492325) to (5.981366 7.680794 11.492325) with tilt (0.0086787333 0.019672965 -0.0043271597) triclinic box = (-5.981366 -7.680794 -11.495189) to (5.981366 7.680794 11.495189) with tilt (0.0086787333 0.019672965 -0.0043271597) triclinic box = (-5.981366 -7.680794 -11.495189) to (5.981366 7.680794 11.495189) with tilt (0.0086808959 0.019672965 -0.0043271597) triclinic box = (-5.981366 -7.680794 -11.495189) to (5.981366 7.680794 11.495189) with tilt (0.0086808959 0.019677868 -0.0043271597) triclinic box = (-5.981366 -7.680794 -11.495189) to (5.981366 7.680794 11.495189) with tilt (0.0086808959 0.019677868 -0.004328238) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29268457 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023931532 estimated relative force accuracy = 7.2069098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.2135869 -2.7406404 8020.9894 -17546.776 -9867.2707 531.34884 475.40388 -207.30247 -63.200671 7916.1011 -17317.321 -9738.239 524.40053 469.18715 -204.59163 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168258 ave 168258 max 168258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168258 Ave neighs/atom = 478.00568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 7.682707477908818916 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 7.682707477908818916 z final -11.498052517133846351 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 7.682707477908818916 z final -11.498052517133846351 11.498052517133846351 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 7.682707477908818916 z final -11.498052517133846351 11.498052517133846351 xy final 0.0086830585892637788398 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 7.682707477908818916 z final -11.498052517133846351 11.498052517133846351 xy final 0.0086830585892637788398 xz final 0.019682770098349587629 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9828560944219013606 5.9828560944219013606 y final -7.682707477908818916 7.682707477908818916 z final -11.498052517133846351 11.498052517133846351 xy final 0.0086830585892637788398 xz final 0.019682770098349587629 yz final -0.0043293162655166942884 remap Changing box ... triclinic box = (-5.9828561 -7.680794 -11.495189) to (5.9828561 7.680794 11.495189) with tilt (0.0086808959 0.019677868 -0.004328238) triclinic box = (-5.9828561 -7.6827075 -11.495189) to (5.9828561 7.6827075 11.495189) with tilt (0.0086808959 0.019677868 -0.004328238) triclinic box = (-5.9828561 -7.6827075 -11.498053) to (5.9828561 7.6827075 11.498053) with tilt (0.0086808959 0.019677868 -0.004328238) triclinic box = (-5.9828561 -7.6827075 -11.498053) to (5.9828561 7.6827075 11.498053) with tilt (0.0086830586 0.019677868 -0.004328238) triclinic box = (-5.9828561 -7.6827075 -11.498053) to (5.9828561 7.6827075 11.498053) with tilt (0.0086830586 0.01968277 -0.004328238) triclinic box = (-5.9828561 -7.6827075 -11.498053) to (5.9828561 7.6827075 11.498053) with tilt (0.0086830586 0.01968277 -0.0043293163) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29267205 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023947899 estimated relative force accuracy = 7.2118387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.22885135 -2.7405971 6946.7206 -18524.197 -10886.196 543.85724 477.84109 -216.45255 -63.199671 6855.8802 -18281.961 -10743.84 536.74536 471.59249 -213.62206 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168126 ave 168126 max 168126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168126 Ave neighs/atom = 477.63068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 7.6846209791486472795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 7.6846209791486472795 z final -11.500916291110717893 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 7.6846209791486472795 z final -11.500916291110717893 11.500916291110717893 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 7.6846209791486472795 z final -11.500916291110717893 11.500916291110717893 xy final 0.0086852212439559994123 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 7.6846209791486472795 z final -11.500916291110717893 11.500916291110717893 xy final 0.0086852212439559994123 xz final 0.019687672407215927456 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9843462204728163911 5.9843462204728163911 y final -7.6846209791486472795 7.6846209791486472795 z final -11.500916291110717893 11.500916291110717893 xy final 0.0086852212439559994123 xz final 0.019687672407215927456 yz final -0.0043303945510124643853 remap Changing box ... triclinic box = (-5.9843462 -7.6827075 -11.498053) to (5.9843462 7.6827075 11.498053) with tilt (0.0086830586 0.01968277 -0.0043293163) triclinic box = (-5.9843462 -7.684621 -11.498053) to (5.9843462 7.684621 11.498053) with tilt (0.0086830586 0.01968277 -0.0043293163) triclinic box = (-5.9843462 -7.684621 -11.500916) to (5.9843462 7.684621 11.500916) with tilt (0.0086830586 0.01968277 -0.0043293163) triclinic box = (-5.9843462 -7.684621 -11.500916) to (5.9843462 7.684621 11.500916) with tilt (0.0086852212 0.01968277 -0.0043293163) triclinic box = (-5.9843462 -7.684621 -11.500916) to (5.9843462 7.684621 11.500916) with tilt (0.0086852212 0.019687672 -0.0043293163) triclinic box = (-5.9843462 -7.684621 -11.500916) to (5.9843462 7.684621 11.500916) with tilt (0.0086852212 0.019687672 -0.0043303946) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29265953 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023964276 estimated relative force accuracy = 7.2167705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.24411663 -2.7405497 5874.6862 -19499.625 -11903.582 556.2709 480.29332 -225.66262 -63.198578 5797.8645 -19244.634 -11747.922 548.99669 474.01266 -222.71169 Loop time of 7.42e-07 on 1 procs for 0 steps with 352 atoms 134.8% 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 | | 7.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167984 ave 167984 max 167984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167984 Ave neighs/atom = 477.22727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 7.6865344803884756431 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 7.6865344803884756431 z final -11.503780065087589435 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 7.6865344803884756431 z final -11.503780065087589435 11.503780065087589435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 7.6865344803884756431 z final -11.503780065087589435 11.503780065087589435 xy final 0.0086873838986482199848 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 7.6865344803884756431 z final -11.503780065087589435 11.503780065087589435 xy final 0.0086873838986482199848 xz final 0.019692574716082270753 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9858363465237314216 5.9858363465237314216 y final -7.6865344803884756431 7.6865344803884756431 z final -11.503780065087589435 11.503780065087589435 xy final 0.0086873838986482199848 xz final 0.019692574716082270753 yz final -0.0043314728365082344821 remap Changing box ... triclinic box = (-5.9858363 -7.684621 -11.500916) to (5.9858363 7.684621 11.500916) with tilt (0.0086852212 0.019687672 -0.0043303946) triclinic box = (-5.9858363 -7.6865345 -11.500916) to (5.9858363 7.6865345 11.500916) with tilt (0.0086852212 0.019687672 -0.0043303946) triclinic box = (-5.9858363 -7.6865345 -11.50378) to (5.9858363 7.6865345 11.50378) with tilt (0.0086852212 0.019687672 -0.0043303946) triclinic box = (-5.9858363 -7.6865345 -11.50378) to (5.9858363 7.6865345 11.50378) with tilt (0.0086873839 0.019687672 -0.0043303946) triclinic box = (-5.9858363 -7.6865345 -11.50378) to (5.9858363 7.6865345 11.50378) with tilt (0.0086873839 0.019692575 -0.0043303946) triclinic box = (-5.9858363 -7.6865345 -11.50378) to (5.9858363 7.6865345 11.50378) with tilt (0.0086873839 0.019692575 -0.0043314728) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29264702 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023980662 estimated relative force accuracy = 7.2217051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.25938004 -2.7404952 4805.3948 -20472.493 -12918.243 568.69442 483.06343 -234.46297 -63.197321 4742.556 -20204.78 -12749.315 561.25776 476.74654 -231.39696 Loop time of 1.062e-06 on 1 procs for 0 steps with 352 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167858 ave 167858 max 167858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167858 Ave neighs/atom = 476.86932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 7.6884479816283022302 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 7.6884479816283022302 z final -11.506643839064457424 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 7.6884479816283022302 z final -11.506643839064457424 11.506643839064457424 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 7.6884479816283022302 z final -11.506643839064457424 11.506643839064457424 xy final 0.0086895465533404388225 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 7.6884479816283022302 z final -11.506643839064457424 11.506643839064457424 xy final 0.0086895465533404388225 xz final 0.019697477024948603641 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9873264725746455639 5.9873264725746455639 y final -7.6884479816283022302 7.6884479816283022302 z final -11.506643839064457424 11.506643839064457424 xy final 0.0086895465533404388225 xz final 0.019697477024948603641 yz final -0.0043325511220040037116 remap Changing box ... triclinic box = (-5.9873265 -7.6865345 -11.50378) to (5.9873265 7.6865345 11.50378) with tilt (0.0086873839 0.019692575 -0.0043314728) triclinic box = (-5.9873265 -7.688448 -11.50378) to (5.9873265 7.688448 11.50378) with tilt (0.0086873839 0.019692575 -0.0043314728) triclinic box = (-5.9873265 -7.688448 -11.506644) to (5.9873265 7.688448 11.506644) with tilt (0.0086873839 0.019692575 -0.0043314728) triclinic box = (-5.9873265 -7.688448 -11.506644) to (5.9873265 7.688448 11.506644) with tilt (0.0086895466 0.019692575 -0.0043314728) triclinic box = (-5.9873265 -7.688448 -11.506644) to (5.9873265 7.688448 11.506644) with tilt (0.0086895466 0.019697477 -0.0043314728) triclinic box = (-5.9873265 -7.688448 -11.506644) to (5.9873265 7.688448 11.506644) with tilt (0.0086895466 0.019697477 -0.0043325511) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2926345 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023997057 estimated relative force accuracy = 7.2266425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.27464259 -2.7404374 3738.3915 -21443.018 -13932.505 580.94699 485.80359 -243.53318 -63.195989 3689.5056 -21162.614 -13750.313 573.3501 479.45087 -240.34856 Loop time of 9.22e-07 on 1 procs for 0 steps with 352 atoms 325.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167748 ave 167748 max 167748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167748 Ave neighs/atom = 476.55682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 7.6903614828681305937 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 7.6903614828681305937 z final -11.509507613041328966 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 7.6903614828681305937 z final -11.509507613041328966 11.509507613041328966 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 7.6903614828681305937 z final -11.509507613041328966 11.509507613041328966 xy final 0.008691709208032659395 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 7.6903614828681305937 z final -11.509507613041328966 11.509507613041328966 xy final 0.008691709208032659395 xz final 0.019702379333814946938 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9888165986255605944 5.9888165986255605944 y final -7.6903614828681305937 7.6903614828681305937 z final -11.509507613041328966 11.509507613041328966 xy final 0.008691709208032659395 xz final 0.019702379333814946938 yz final -0.0043336294074997746759 remap Changing box ... triclinic box = (-5.9888166 -7.688448 -11.506644) to (5.9888166 7.688448 11.506644) with tilt (0.0086895466 0.019697477 -0.0043325511) triclinic box = (-5.9888166 -7.6903615 -11.506644) to (5.9888166 7.6903615 11.506644) with tilt (0.0086895466 0.019697477 -0.0043325511) triclinic box = (-5.9888166 -7.6903615 -11.509508) to (5.9888166 7.6903615 11.509508) with tilt (0.0086895466 0.019697477 -0.0043325511) triclinic box = (-5.9888166 -7.6903615 -11.509508) to (5.9888166 7.6903615 11.509508) with tilt (0.0086917092 0.019697477 -0.0043325511) triclinic box = (-5.9888166 -7.6903615 -11.509508) to (5.9888166 7.6903615 11.509508) with tilt (0.0086917092 0.019702379 -0.0043325511) triclinic box = (-5.9888166 -7.6903615 -11.509508) to (5.9888166 7.6903615 11.509508) with tilt (0.0086917092 0.019702379 -0.0043336294) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29262198 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00024013462 estimated relative force accuracy = 7.2315828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.28990424 -2.7403743 2673.6687 -22411.185 -14944.633 593.32691 488.45266 -252.46802 -63.194532 2638.7059 -22118.12 -14749.206 585.56814 482.06529 -249.16656 Loop time of 8.92e-07 on 1 procs for 0 steps with 352 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167632 ave 167632 max 167632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167632 Ave neighs/atom = 476.22727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 7.692274984107958069 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 7.692274984107958069 z final -11.512371387018196955 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 7.692274984107958069 z final -11.512371387018196955 11.512371387018196955 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 7.692274984107958069 z final -11.512371387018196955 11.512371387018196955 xy final 0.0086938718627248782328 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 7.692274984107958069 z final -11.512371387018196955 11.512371387018196955 xy final 0.0086938718627248782328 xz final 0.019707281642681279826 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9903067246764738485 5.9903067246764738485 y final -7.692274984107958069 7.692274984107958069 z final -11.512371387018196955 11.512371387018196955 xy final 0.0086938718627248782328 xz final 0.019707281642681279826 yz final -0.0043347076929955439054 remap Changing box ... triclinic box = (-5.9903067 -7.6903615 -11.509508) to (5.9903067 7.6903615 11.509508) with tilt (0.0086917092 0.019702379 -0.0043336294) triclinic box = (-5.9903067 -7.692275 -11.509508) to (5.9903067 7.692275 11.509508) with tilt (0.0086917092 0.019702379 -0.0043336294) triclinic box = (-5.9903067 -7.692275 -11.512371) to (5.9903067 7.692275 11.512371) with tilt (0.0086917092 0.019702379 -0.0043336294) triclinic box = (-5.9903067 -7.692275 -11.512371) to (5.9903067 7.692275 11.512371) with tilt (0.0086938719 0.019702379 -0.0043336294) triclinic box = (-5.9903067 -7.692275 -11.512371) to (5.9903067 7.692275 11.512371) with tilt (0.0086938719 0.019707282 -0.0043336294) triclinic box = (-5.9903067 -7.692275 -11.512371) to (5.9903067 7.692275 11.512371) with tilt (0.0086938719 0.019707282 -0.0043347077) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29260947 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00024029876 estimated relative force accuracy = 7.2365259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0.30516532 -2.7403026 1611.7223 -23376.987 -15952.835 605.81827 491.47392 -261.53794 -63.19288 1590.6463 -23071.293 -15744.224 597.89615 485.04705 -258.11788 Loop time of 8.31e-07 on 1 procs for 0 steps with 352 atoms 120.3% 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 | | 8.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167518 ave 167518 max 167518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167518 Ave neighs/atom = 475.90341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 267.90212438814785401 found at scale 1.0020000000000000018 at step number 8 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final 0.0086679200064182383018 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final 0.0086679200064182383018 xz final 0.019648453936285219246 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.9724252120655005882 5.9724252120655005882 y final -7.6693129692300239242 7.6693129692300239242 z final -11.478006099295756215 11.478006099295756215 xy final 0.0086679200064182383018 xz final 0.019648453936285219246 yz final -0.0043217682670463036104 remap Changing box ... triclinic box = (-5.9724252 -7.692275 -11.512371) to (5.9724252 7.692275 11.512371) with tilt (0.0086938719 0.019707282 -0.0043347077) triclinic box = (-5.9724252 -7.669313 -11.512371) to (5.9724252 7.669313 11.512371) with tilt (0.0086938719 0.019707282 -0.0043347077) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.0086938719 0.019707282 -0.0043347077) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.00866792 0.019707282 -0.0043347077) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.00866792 0.019648454 -0.0043347077) triclinic box = (-5.9724252 -7.669313 -11.478006) to (5.9724252 7.669313 11.478006) with tilt (0.00866792 0.019648454 -0.0043217683) # 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) = 0.29275972 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023833527 estimated relative force accuracy = 7.1773957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2221 0 -2.7407717 14520.045 -11629.689 -3704.7112 456.04376 459.38863 -152.85385 -63.203698 14330.17 -11477.611 -3656.2657 450.0802 453.38133 -150.85502 2272 0 -2.7413429 4269.6824 -3651.9768 -1105.6726 236.87394 453.12842 -68.32753 -63.21687 4213.8489 -3604.2209 -1091.214 233.77641 447.20298 -67.434029 Loop time of 0.908361 on 1 procs for 51 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2036983850084 -63.2168704463734 -63.2168704463734 Force two-norm initial, final = 1148.5977 346.65442 Force max component initial, final = 878.85804 257.03181 Final line search alpha, max atom move = 2.3746149e-11 6.1035156e-09 Iterations, force evaluations = 51 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3867 | 0.3867 | 0.3867 | 0.0 | 42.57 Bond | 0.005986 | 0.005986 | 0.005986 | 0.0 | 0.66 Kspace | 0.18893 | 0.18893 | 0.18893 | 0.0 | 20.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028374 | 0.0028374 | 0.0028374 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019974 | 0.00019974 | 0.00019974 | 0.0 | 0.02 Other | | 0.3237 | | | 35.64 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168990 ave 168990 max 168990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168990 Ave neighs/atom = 480.08523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460907 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020312636 estimated relative force accuracy = 6.1170901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2272 0.29451775 -2.7413429 4267.5016 -3654.2821 -1106.0413 236.19658 453.38272 -68.05173 -63.216868 4211.6966 -3606.496 -1091.5779 233.1079 447.45396 -67.161835 2363 0.0017142179 -2.741666 16431.329 -5390.9598 2624.7571 396.10909 449.49968 -66.92874 -63.224321 16216.461 -5320.4636 2590.4338 390.92928 443.6217 -66.05353 Loop time of 0.508227 on 1 procs for 91 steps with 352 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 = -63.2168684234749 -63.2243196097279 -63.2243205127418 Force two-norm initial, final = 80.066549 0.22892331 Force max component initial, final = 6.7917406 0.039530805 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 91 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33445 | 0.33445 | 0.33445 | 0.0 | 65.81 Bond | 0.0044609 | 0.0044609 | 0.0044609 | 0.0 | 0.88 Kspace | 0.16569 | 0.16569 | 0.16569 | 0.0 | 32.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002555 | 0.002555 | 0.002555 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 0.21 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169044 ave 169044 max 169044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169044 Ave neighs/atom = 480.23864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.9999871670389097744 variable xhi_orig string $(xhi) variable xhi_orig string 5.9999871670389097744 variable ylo_orig string $(ylo) variable ylo_orig string -7.6399602279471157118 variable yhi_orig string $(yhi) variable yhi_orig string 7.6399602279471157118 variable zlo_orig string $(zlo) variable zlo_orig string -11.46425020724756294 variable zhi_orig string $(zhi) variable zhi_orig string 11.46425020724756294 variable xy_orig string $(xy) variable xy_orig string 0.010362589874110499436 variable xz_orig string $(xz) variable xz_orig string 0.02122245800074683969 variable yz_orig string $(yz) variable yz_orig string -0.0049051607355061139018 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 7.6017604268073801776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 7.6017604268073801776 z final -11.406928956211325854 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 7.6017604268073801776 z final -11.406928956211325854 11.406928956211325854 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 7.6017604268073801776 z final -11.406928956211325854 11.406928956211325854 xy final 0.010310776924739946739 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 7.6017604268073801776 z final -11.406928956211325854 11.406928956211325854 xy final 0.010310776924739946739 xz final 0.021116345710743104902 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9699872312037154387 5.9699872312037154387 y final -7.6017604268073801776 7.6017604268073801776 z final -11.406928956211325854 11.406928956211325854 xy final 0.010310776924739946739 xz final 0.021116345710743104902 yz final -0.0048806349318285830591 remap Changing box ... triclinic box = (-5.9699872 -7.6399602 -11.46425) to (5.9699872 7.6399602 11.46425) with tilt (0.01036259 0.021222458 -0.0049051607) triclinic box = (-5.9699872 -7.6017604 -11.46425) to (5.9699872 7.6017604 11.46425) with tilt (0.01036259 0.021222458 -0.0049051607) triclinic box = (-5.9699872 -7.6017604 -11.406929) to (5.9699872 7.6017604 11.406929) with tilt (0.01036259 0.021222458 -0.0049051607) triclinic box = (-5.9699872 -7.6017604 -11.406929) to (5.9699872 7.6017604 11.406929) with tilt (0.010310777 0.021222458 -0.0049051607) triclinic box = (-5.9699872 -7.6017604 -11.406929) to (5.9699872 7.6017604 11.406929) with tilt (0.010310777 0.021116346 -0.0049051607) triclinic box = (-5.9699872 -7.6017604 -11.406929) to (5.9699872 7.6017604 11.406929) with tilt (0.010310777 0.021116346 -0.0048806349) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2929645 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023607732 estimated relative force accuracy = 7.1093983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.30527675 -2.7400427 38803.563 14886.967 23917.629 145.40431 398.73578 120.11947 -63.186886 38296.14 14692.294 23604.864 143.5029 393.52161 118.5487 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171464 ave 171464 max 171464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171464 Ave neighs/atom = 487.11364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25531.099343467220024 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 7.6036704168643662882 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 7.6036704168643662882 z final -11.409795018763135843 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 7.6036704168643662882 z final -11.409795018763135843 11.409795018763135843 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 7.6036704168643662882 z final -11.409795018763135843 11.409795018763135843 xy final 0.01031336757220847368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 7.6036704168643662882 z final -11.409795018763135843 11.409795018763135843 xy final 0.01031336757220847368 xz final 0.021121651325243292335 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9714872279954747114 5.9714872279954747114 y final -7.6036704168643662882 7.6036704168643662882 z final -11.409795018763135843 11.409795018763135843 xy final 0.01031336757220847368 xz final 0.021121651325243292335 yz final -0.0048818612220124599915 remap Changing box ... triclinic box = (-5.9714872 -7.6017604 -11.406929) to (5.9714872 7.6017604 11.406929) with tilt (0.010310777 0.021116346 -0.0048806349) triclinic box = (-5.9714872 -7.6036704 -11.406929) to (5.9714872 7.6036704 11.406929) with tilt (0.010310777 0.021116346 -0.0048806349) triclinic box = (-5.9714872 -7.6036704 -11.409795) to (5.9714872 7.6036704 11.409795) with tilt (0.010310777 0.021116346 -0.0048806349) triclinic box = (-5.9714872 -7.6036704 -11.409795) to (5.9714872 7.6036704 11.409795) with tilt (0.010313368 0.021116346 -0.0048806349) triclinic box = (-5.9714872 -7.6036704 -11.409795) to (5.9714872 7.6036704 11.409795) with tilt (0.010313368 0.021121651 -0.0048806349) triclinic box = (-5.9714872 -7.6036704 -11.409795) to (5.9714872 7.6036704 11.409795) with tilt (0.010313368 0.021121651 -0.0048818612) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29295192 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023623964 estimated relative force accuracy = 7.1142866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.29001976 -2.7401815 37659.295 13848.405 22829.979 158.16959 401.30103 110.72296 -63.190087 37166.835 13667.313 22531.437 156.10125 396.05332 109.27507 Loop time of 1.002e-06 on 1 procs for 0 steps with 352 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171324 ave 171324 max 171324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171324 Ave neighs/atom = 486.71591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24455.194981112585083 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 7.6055804069213541752 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 7.6055804069213541752 z final -11.412661081314949385 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 7.6055804069213541752 z final -11.412661081314949385 11.412661081314949385 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 7.6055804069213541752 z final -11.412661081314949385 11.412661081314949385 xy final 0.010315958219677002355 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 7.6055804069213541752 z final -11.412661081314949385 11.412661081314949385 xy final 0.010315958219677002355 xz final 0.021126956939743479769 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9729872247872348723 5.9729872247872348723 y final -7.6055804069213541752 7.6055804069213541752 z final -11.412661081314949385 11.412661081314949385 xy final 0.010315958219677002355 xz final 0.021126956939743479769 yz final -0.004883087512196336924 remap Changing box ... triclinic box = (-5.9729872 -7.6036704 -11.409795) to (5.9729872 7.6036704 11.409795) with tilt (0.010313368 0.021121651 -0.0048818612) triclinic box = (-5.9729872 -7.6055804 -11.409795) to (5.9729872 7.6055804 11.409795) with tilt (0.010313368 0.021121651 -0.0048818612) triclinic box = (-5.9729872 -7.6055804 -11.412661) to (5.9729872 7.6055804 11.412661) with tilt (0.010313368 0.021121651 -0.0048818612) triclinic box = (-5.9729872 -7.6055804 -11.412661) to (5.9729872 7.6055804 11.412661) with tilt (0.010315958 0.021121651 -0.0048818612) triclinic box = (-5.9729872 -7.6055804 -11.412661) to (5.9729872 7.6055804 11.412661) with tilt (0.010315958 0.021126957 -0.0048818612) triclinic box = (-5.9729872 -7.6055804 -11.412661) to (5.9729872 7.6055804 11.412661) with tilt (0.010315958 0.021126957 -0.0048830875) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29293933 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023640206 estimated relative force accuracy = 7.1191778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.27476408 -2.7403143 36517.967 12812.252 21744.708 170.82639 403.93591 101.24181 -63.193149 36040.431 12644.71 21460.358 168.59253 398.65375 99.917902 Loop time of 9.12e-07 on 1 procs for 0 steps with 352 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171194 ave 171194 max 171194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171194 Ave neighs/atom = 486.34659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23381.832983584281465 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 7.6074903969783402857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 7.6074903969783402857 z final -11.415527143866761151 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 7.6074903969783402857 z final -11.415527143866761151 11.415527143866761151 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 7.6074903969783402857 z final -11.415527143866761151 11.415527143866761151 xy final 0.010318548867145529296 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 7.6074903969783402857 z final -11.415527143866761151 11.415527143866761151 xy final 0.010318548867145529296 xz final 0.021132262554243667202 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.974487221578994145 5.974487221578994145 y final -7.6074903969783402857 7.6074903969783402857 z final -11.415527143866761151 11.415527143866761151 xy final 0.010318548867145529296 xz final 0.021132262554243667202 yz final -0.0048843138023802129891 remap Changing box ... triclinic box = (-5.9744872 -7.6055804 -11.412661) to (5.9744872 7.6055804 11.412661) with tilt (0.010315958 0.021126957 -0.0048830875) triclinic box = (-5.9744872 -7.6074904 -11.412661) to (5.9744872 7.6074904 11.412661) with tilt (0.010315958 0.021126957 -0.0048830875) triclinic box = (-5.9744872 -7.6074904 -11.415527) to (5.9744872 7.6074904 11.415527) with tilt (0.010315958 0.021126957 -0.0048830875) triclinic box = (-5.9744872 -7.6074904 -11.415527) to (5.9744872 7.6074904 11.415527) with tilt (0.010318549 0.021126957 -0.0048830875) triclinic box = (-5.9744872 -7.6074904 -11.415527) to (5.9744872 7.6074904 11.415527) with tilt (0.010318549 0.021132263 -0.0048830875) triclinic box = (-5.9744872 -7.6074904 -11.415527) to (5.9744872 7.6074904 11.415527) with tilt (0.010318549 0.021132263 -0.0048843138) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29292675 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023656457 estimated relative force accuracy = 7.1240719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.25950787 -2.7404386 35379.438 11779.088 20663.525 183.30821 406.51549 91.654067 -63.196017 34916.791 11625.056 20393.314 180.91114 401.19959 90.455532 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171070 ave 171070 max 171070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171070 Ave neighs/atom = 485.99432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22311.720235518729169 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 7.6094003870353272845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 7.6094003870353272845 z final -11.418393206418572916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 7.6094003870353272845 z final -11.418393206418572916 11.418393206418572916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 7.6094003870353272845 z final -11.418393206418572916 11.418393206418572916 xy final 0.010321139514614057972 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 7.6094003870353272845 z final -11.418393206418572916 11.418393206418572916 xy final 0.010321139514614057972 xz final 0.021137568168743851166 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9759872183707543059 5.9759872183707543059 y final -7.6094003870353272845 7.6094003870353272845 z final -11.418393206418572916 11.418393206418572916 xy final 0.010321139514614057972 xz final 0.021137568168743851166 yz final -0.0048855400925640890542 remap Changing box ... triclinic box = (-5.9759872 -7.6074904 -11.415527) to (5.9759872 7.6074904 11.415527) with tilt (0.010318549 0.021132263 -0.0048843138) triclinic box = (-5.9759872 -7.6094004 -11.415527) to (5.9759872 7.6094004 11.415527) with tilt (0.010318549 0.021132263 -0.0048843138) triclinic box = (-5.9759872 -7.6094004 -11.418393) to (5.9759872 7.6094004 11.418393) with tilt (0.010318549 0.021132263 -0.0048843138) triclinic box = (-5.9759872 -7.6094004 -11.418393) to (5.9759872 7.6094004 11.418393) with tilt (0.01032114 0.021132263 -0.0048843138) triclinic box = (-5.9759872 -7.6094004 -11.418393) to (5.9759872 7.6094004 11.418393) with tilt (0.01032114 0.021137568 -0.0048843138) triclinic box = (-5.9759872 -7.6094004 -11.418393) to (5.9759872 7.6094004 11.418393) with tilt (0.01032114 0.021137568 -0.0048855401) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29291416 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023672718 estimated relative force accuracy = 7.1289688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.24425389 -2.7405583 34243.571 10748.647 19583.451 195.93592 409.12069 81.992078 -63.198776 33795.777 10608.09 19327.363 193.37372 403.77073 80.919889 Loop time of 8.72e-07 on 1 procs for 0 steps with 352 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170958 ave 170958 max 170958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170958 Ave neighs/atom = 485.67614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21243.743248748836777 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 7.6113103770923133951 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 7.6113103770923133951 z final -11.421259268970384682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 7.6113103770923133951 z final -11.421259268970384682 11.421259268970384682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 7.6113103770923133951 z final -11.421259268970384682 11.421259268970384682 xy final 0.010323730162082584913 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 7.6113103770923133951 z final -11.421259268970384682 11.421259268970384682 xy final 0.010323730162082584913 xz final 0.021142873783244038599 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9774872151625135785 5.9774872151625135785 y final -7.6113103770923133951 7.6113103770923133951 z final -11.421259268970384682 11.421259268970384682 xy final 0.010323730162082584913 xz final 0.021142873783244038599 yz final -0.0048867663827479659866 remap Changing box ... triclinic box = (-5.9774872 -7.6094004 -11.418393) to (5.9774872 7.6094004 11.418393) with tilt (0.01032114 0.021137568 -0.0048855401) triclinic box = (-5.9774872 -7.6113104 -11.418393) to (5.9774872 7.6113104 11.418393) with tilt (0.01032114 0.021137568 -0.0048855401) triclinic box = (-5.9774872 -7.6113104 -11.421259) to (5.9774872 7.6113104 11.421259) with tilt (0.01032114 0.021137568 -0.0048855401) triclinic box = (-5.9774872 -7.6113104 -11.421259) to (5.9774872 7.6113104 11.421259) with tilt (0.01032373 0.021137568 -0.0048855401) triclinic box = (-5.9774872 -7.6113104 -11.421259) to (5.9774872 7.6113104 11.421259) with tilt (0.01032373 0.021142874 -0.0048855401) triclinic box = (-5.9774872 -7.6113104 -11.421259) to (5.9774872 7.6113104 11.421259) with tilt (0.01032373 0.021142874 -0.0048867664) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29290158 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023688989 estimated relative force accuracy = 7.1338686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.2290015 -2.7406705 33110.463 9720.7529 18507.086 208.53382 411.18676 72.665639 -63.201363 32677.487 9593.6372 18265.074 205.80688 405.80978 71.71541 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170846 ave 170846 max 170846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170846 Ave neighs/atom = 485.35795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20178.732543150043057 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 7.613220367149301282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 7.613220367149301282 z final -11.424125331522196447 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 7.613220367149301282 z final -11.424125331522196447 11.424125331522196447 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 7.613220367149301282 z final -11.424125331522196447 11.424125331522196447 xy final 0.010326320809551113589 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 7.613220367149301282 z final -11.424125331522196447 11.424125331522196447 xy final 0.010326320809551113589 xz final 0.021148179397744226032 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9789872119542737394 5.9789872119542737394 y final -7.613220367149301282 7.613220367149301282 z final -11.424125331522196447 11.424125331522196447 xy final 0.010326320809551113589 xz final 0.021148179397744226032 yz final -0.004887992672931842919 remap Changing box ... triclinic box = (-5.9789872 -7.6113104 -11.421259) to (5.9789872 7.6113104 11.421259) with tilt (0.01032373 0.021142874 -0.0048867664) triclinic box = (-5.9789872 -7.6132204 -11.421259) to (5.9789872 7.6132204 11.421259) with tilt (0.01032373 0.021142874 -0.0048867664) triclinic box = (-5.9789872 -7.6132204 -11.424125) to (5.9789872 7.6132204 11.424125) with tilt (0.01032373 0.021142874 -0.0048867664) triclinic box = (-5.9789872 -7.6132204 -11.424125) to (5.9789872 7.6132204 11.424125) with tilt (0.010326321 0.021142874 -0.0048867664) triclinic box = (-5.9789872 -7.6132204 -11.424125) to (5.9789872 7.6132204 11.424125) with tilt (0.010326321 0.021148179 -0.0048867664) triclinic box = (-5.9789872 -7.6132204 -11.424125) to (5.9789872 7.6132204 11.424125) with tilt (0.010326321 0.021148179 -0.0048879927) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292889 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023705269 estimated relative force accuracy = 7.1387712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.2137498 -2.7407779 31980.019 8695.6265 17431.974 221.25947 413.88487 63.124031 -63.203841 31561.825 8581.9161 17204.021 218.36612 408.4726 62.298575 Loop time of 7.11e-07 on 1 procs for 0 steps with 352 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170726 ave 170726 max 170726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170726 Ave neighs/atom = 485.01705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19115.920559074998891 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 7.6151303572062873926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 7.6151303572062873926 z final -11.426991394074008213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 7.6151303572062873926 z final -11.426991394074008213 11.426991394074008213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 7.6151303572062873926 z final -11.426991394074008213 11.426991394074008213 xy final 0.01032891145701964053 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 7.6151303572062873926 z final -11.426991394074008213 11.426991394074008213 xy final 0.01032891145701964053 xz final 0.021153485012244413466 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9804872087460339003 5.9804872087460339003 y final -7.6151303572062873926 7.6151303572062873926 z final -11.426991394074008213 11.426991394074008213 xy final 0.01032891145701964053 xz final 0.021153485012244413466 yz final -0.0048892189631157189841 remap Changing box ... triclinic box = (-5.9804872 -7.6132204 -11.424125) to (5.9804872 7.6132204 11.424125) with tilt (0.010326321 0.021148179 -0.0048879927) triclinic box = (-5.9804872 -7.6151304 -11.424125) to (5.9804872 7.6151304 11.424125) with tilt (0.010326321 0.021148179 -0.0048879927) triclinic box = (-5.9804872 -7.6151304 -11.426991) to (5.9804872 7.6151304 11.426991) with tilt (0.010326321 0.021148179 -0.0048879927) triclinic box = (-5.9804872 -7.6151304 -11.426991) to (5.9804872 7.6151304 11.426991) with tilt (0.010328911 0.021148179 -0.0048879927) triclinic box = (-5.9804872 -7.6151304 -11.426991) to (5.9804872 7.6151304 11.426991) with tilt (0.010328911 0.021153485 -0.0048879927) triclinic box = (-5.9804872 -7.6151304 -11.426991) to (5.9804872 7.6151304 11.426991) with tilt (0.010328911 0.021153485 -0.004889219) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29287642 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023721558 estimated relative force accuracy = 7.1436767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.19848854 -2.7408808 30851.906 7672.8793 16358.692 233.96668 416.48064 53.878622 -63.206213 30448.464 7572.5431 16144.774 230.90716 411.03443 53.174065 Loop time of 7.62e-07 on 1 procs for 0 steps with 352 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170638 ave 170638 max 170638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170638 Ave neighs/atom = 484.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18055.260271217448462 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 7.6170403472632743913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 7.6170403472632743913 z final -11.429857456625819978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 7.6170403472632743913 z final -11.429857456625819978 11.429857456625819978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 7.6170403472632743913 z final -11.429857456625819978 11.429857456625819978 xy final 0.010331502104488167471 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 7.6170403472632743913 z final -11.429857456625819978 11.429857456625819978 xy final 0.010331502104488167471 xz final 0.02115879062674459743 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.981987205537793173 5.981987205537793173 y final -7.6170403472632743913 7.6170403472632743913 z final -11.429857456625819978 11.429857456625819978 xy final 0.010331502104488167471 xz final 0.02115879062674459743 yz final -0.0048904452532995959166 remap Changing box ... triclinic box = (-5.9819872 -7.6151304 -11.426991) to (5.9819872 7.6151304 11.426991) with tilt (0.010328911 0.021153485 -0.004889219) triclinic box = (-5.9819872 -7.6170403 -11.426991) to (5.9819872 7.6170403 11.426991) with tilt (0.010328911 0.021153485 -0.004889219) triclinic box = (-5.9819872 -7.6170403 -11.429857) to (5.9819872 7.6170403 11.429857) with tilt (0.010328911 0.021153485 -0.004889219) triclinic box = (-5.9819872 -7.6170403 -11.429857) to (5.9819872 7.6170403 11.429857) with tilt (0.010331502 0.021153485 -0.004889219) triclinic box = (-5.9819872 -7.6170403 -11.429857) to (5.9819872 7.6170403 11.429857) with tilt (0.010331502 0.021158791 -0.004889219) triclinic box = (-5.9819872 -7.6170403 -11.429857) to (5.9819872 7.6170403 11.429857) with tilt (0.010331502 0.021158791 -0.0048904453) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29286385 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023737857 estimated relative force accuracy = 7.148585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.18323963 -2.7409781 29726.47 6652.5471 15287.702 246.4775 419.1028 44.472483 -63.208457 29337.745 6565.5535 15087.789 243.25438 413.62231 43.890928 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170524 ave 170524 max 170524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170524 Ave neighs/atom = 484.44318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16997.029074223530188 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 7.6189503373202605019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 7.6189503373202605019 z final -11.432723519177631744 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 7.6189503373202605019 z final -11.432723519177631744 11.432723519177631744 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 7.6189503373202605019 z final -11.432723519177631744 11.432723519177631744 xy final 0.010334092751956694411 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 7.6189503373202605019 z final -11.432723519177631744 11.432723519177631744 xy final 0.010334092751956694411 xz final 0.021164096241244784863 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9834872023295524457 5.9834872023295524457 y final -7.6189503373202605019 7.6189503373202605019 z final -11.432723519177631744 11.432723519177631744 xy final 0.010334092751956694411 xz final 0.021164096241244784863 yz final -0.0048916715434834719817 remap Changing box ... triclinic box = (-5.9834872 -7.6170403 -11.429857) to (5.9834872 7.6170403 11.429857) with tilt (0.010331502 0.021158791 -0.0048904453) triclinic box = (-5.9834872 -7.6189503 -11.429857) to (5.9834872 7.6189503 11.429857) with tilt (0.010331502 0.021158791 -0.0048904453) triclinic box = (-5.9834872 -7.6189503 -11.432724) to (5.9834872 7.6189503 11.432724) with tilt (0.010331502 0.021158791 -0.0048904453) triclinic box = (-5.9834872 -7.6189503 -11.432724) to (5.9834872 7.6189503 11.432724) with tilt (0.010334093 0.021158791 -0.0048904453) triclinic box = (-5.9834872 -7.6189503 -11.432724) to (5.9834872 7.6189503 11.432724) with tilt (0.010334093 0.021164096 -0.0048904453) triclinic box = (-5.9834872 -7.6189503 -11.432724) to (5.9834872 7.6189503 11.432724) with tilt (0.010334093 0.021164096 -0.0048916715) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29285127 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023754165 estimated relative force accuracy = 7.1534962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.16798136 -2.7410688 28603.859 5635.0337 14219.099 259.25056 421.74717 35.052191 -63.210548 28229.814 5561.3459 14033.16 255.86041 416.2321 34.593822 Loop time of 7.51e-07 on 1 procs for 0 steps with 352 atoms 399.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170432 ave 170432 max 170432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170432 Ave neighs/atom = 484.18182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15941.43997635107371 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 7.6208603273772483888 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 7.6208603273772483888 z final -11.435589581729445285 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 7.6208603273772483888 z final -11.435589581729445285 11.435589581729445285 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 7.6208603273772483888 z final -11.435589581729445285 11.435589581729445285 xy final 0.010336683399425223087 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 7.6208603273772483888 z final -11.435589581729445285 11.435589581729445285 xy final 0.010336683399425223087 xz final 0.021169401855744972296 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9849871991213126066 5.9849871991213126066 y final -7.6208603273772483888 7.6208603273772483888 z final -11.435589581729445285 11.435589581729445285 xy final 0.010336683399425223087 xz final 0.021169401855744972296 yz final -0.0048928978336673489141 remap Changing box ... triclinic box = (-5.9849872 -7.6189503 -11.432724) to (5.9849872 7.6189503 11.432724) with tilt (0.010334093 0.021164096 -0.0048916715) triclinic box = (-5.9849872 -7.6208603 -11.432724) to (5.9849872 7.6208603 11.432724) with tilt (0.010334093 0.021164096 -0.0048916715) triclinic box = (-5.9849872 -7.6208603 -11.43559) to (5.9849872 7.6208603 11.43559) with tilt (0.010334093 0.021164096 -0.0048916715) triclinic box = (-5.9849872 -7.6208603 -11.43559) to (5.9849872 7.6208603 11.43559) with tilt (0.010336683 0.021164096 -0.0048916715) triclinic box = (-5.9849872 -7.6208603 -11.43559) to (5.9849872 7.6208603 11.43559) with tilt (0.010336683 0.021169402 -0.0048916715) triclinic box = (-5.9849872 -7.6208603 -11.43559) to (5.9849872 7.6208603 11.43559) with tilt (0.010336683 0.021169402 -0.0048928978) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2928387 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023770483 estimated relative force accuracy = 7.1584103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.15273498 -2.7411528 27484.464 4619.8793 13152.974 271.77351 424.10499 25.608592 -63.212486 27125.057 4559.4664 12980.976 268.2196 418.55908 25.273715 Loop time of 7.72e-07 on 1 procs for 0 steps with 352 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170294 ave 170294 max 170294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170294 Ave neighs/atom = 483.78977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14888.499824225364137 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 7.6227703174342344994 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 7.6227703174342344994 z final -11.438455644281257051 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 7.6227703174342344994 z final -11.438455644281257051 11.438455644281257051 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 7.6227703174342344994 z final -11.438455644281257051 11.438455644281257051 xy final 0.010339274046893751763 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 7.6227703174342344994 z final -11.438455644281257051 11.438455644281257051 xy final 0.010339274046893751763 xz final 0.021174707470245159729 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9864871959130727674 5.9864871959130727674 y final -7.6227703174342344994 7.6227703174342344994 z final -11.438455644281257051 11.438455644281257051 xy final 0.010339274046893751763 xz final 0.021174707470245159729 yz final -0.0048941241238512249792 remap Changing box ... triclinic box = (-5.9864872 -7.6208603 -11.43559) to (5.9864872 7.6208603 11.43559) with tilt (0.010336683 0.021169402 -0.0048928978) triclinic box = (-5.9864872 -7.6227703 -11.43559) to (5.9864872 7.6227703 11.43559) with tilt (0.010336683 0.021169402 -0.0048928978) triclinic box = (-5.9864872 -7.6227703 -11.438456) to (5.9864872 7.6227703 11.438456) with tilt (0.010336683 0.021169402 -0.0048928978) triclinic box = (-5.9864872 -7.6227703 -11.438456) to (5.9864872 7.6227703 11.438456) with tilt (0.010339274 0.021169402 -0.0048928978) triclinic box = (-5.9864872 -7.6227703 -11.438456) to (5.9864872 7.6227703 11.438456) with tilt (0.010339274 0.021174707 -0.0048928978) triclinic box = (-5.9864872 -7.6227703 -11.438456) to (5.9864872 7.6227703 11.438456) with tilt (0.010339274 0.021174707 -0.0048941241) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29282612 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002378681 estimated relative force accuracy = 7.1633272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.13748843 -2.7412311 26367.328 3607.4774 12089.357 284.29622 426.6281 16.354735 -63.214292 26022.53 3560.3034 11931.267 280.57856 421.0492 16.140869 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170186 ave 170186 max 170186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170186 Ave neighs/atom = 483.48295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13838.033430643641623 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 7.6246803074912214981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 7.6246803074912214981 z final -11.44132170683306704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 7.6246803074912214981 z final -11.44132170683306704 11.44132170683306704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 7.6246803074912214981 z final -11.44132170683306704 11.44132170683306704 xy final 0.010341864694362278704 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 7.6246803074912214981 z final -11.44132170683306704 11.44132170683306704 xy final 0.010341864694362278704 xz final 0.021180013084745347163 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9879871927048320401 5.9879871927048320401 y final -7.6246803074912214981 7.6246803074912214981 z final -11.44132170683306704 11.44132170683306704 xy final 0.010341864694362278704 xz final 0.021180013084745347163 yz final -0.0048953504140351019117 remap Changing box ... triclinic box = (-5.9879872 -7.6227703 -11.438456) to (5.9879872 7.6227703 11.438456) with tilt (0.010339274 0.021174707 -0.0048941241) triclinic box = (-5.9879872 -7.6246803 -11.438456) to (5.9879872 7.6246803 11.438456) with tilt (0.010339274 0.021174707 -0.0048941241) triclinic box = (-5.9879872 -7.6246803 -11.441322) to (5.9879872 7.6246803 11.441322) with tilt (0.010339274 0.021174707 -0.0048941241) triclinic box = (-5.9879872 -7.6246803 -11.441322) to (5.9879872 7.6246803 11.441322) with tilt (0.010341865 0.021174707 -0.0048941241) triclinic box = (-5.9879872 -7.6246803 -11.441322) to (5.9879872 7.6246803 11.441322) with tilt (0.010341865 0.021180013 -0.0048941241) triclinic box = (-5.9879872 -7.6246803 -11.441322) to (5.9879872 7.6246803 11.441322) with tilt (0.010341865 0.021180013 -0.0048953504) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29281355 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023803147 estimated relative force accuracy = 7.168247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.12224545 -2.7413034 25252.69 2597.4223 11028.495 296.87548 429.1048 7.3081219 -63.215959 24922.467 2563.4565 10884.279 292.99332 423.49351 7.2125555 Loop time of 6.92e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170086 ave 170086 max 170086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170086 Ave neighs/atom = 483.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12790.067409319271974 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 7.6265902975482076087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 7.6265902975482076087 z final -11.444187769384878806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 7.6265902975482076087 z final -11.444187769384878806 11.444187769384878806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 7.6265902975482076087 z final -11.444187769384878806 11.444187769384878806 xy final 0.010344455341830805645 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 7.6265902975482076087 z final -11.444187769384878806 11.444187769384878806 xy final 0.010344455341830805645 xz final 0.021185318699245531127 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9894871894965913128 5.9894871894965913128 y final -7.6265902975482076087 7.6265902975482076087 z final -11.444187769384878806 11.444187769384878806 xy final 0.010344455341830805645 xz final 0.021185318699245531127 yz final -0.0048965767042189779767 remap Changing box ... triclinic box = (-5.9894872 -7.6246803 -11.441322) to (5.9894872 7.6246803 11.441322) with tilt (0.010341865 0.021180013 -0.0048953504) triclinic box = (-5.9894872 -7.6265903 -11.441322) to (5.9894872 7.6265903 11.441322) with tilt (0.010341865 0.021180013 -0.0048953504) triclinic box = (-5.9894872 -7.6265903 -11.444188) to (5.9894872 7.6265903 11.444188) with tilt (0.010341865 0.021180013 -0.0048953504) triclinic box = (-5.9894872 -7.6265903 -11.444188) to (5.9894872 7.6265903 11.444188) with tilt (0.010344455 0.021180013 -0.0048953504) triclinic box = (-5.9894872 -7.6265903 -11.444188) to (5.9894872 7.6265903 11.444188) with tilt (0.010344455 0.021185319 -0.0048953504) triclinic box = (-5.9894872 -7.6265903 -11.444188) to (5.9894872 7.6265903 11.444188) with tilt (0.010344455 0.021185319 -0.0048965767) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29280098 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023819493 estimated relative force accuracy = 7.1731696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.10700134 -2.7413707 24140.661 1590.1845 9969.1331 309.45211 431.60922 -2.1004336 -63.217511 23824.98 1569.3901 9838.7694 305.40549 425.96518 -2.0729668 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169968 ave 169968 max 169968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169968 Ave neighs/atom = 482.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11744.379768008120664 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 7.6285002876051954956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 7.6285002876051954956 z final -11.447053831936692347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 7.6285002876051954956 z final -11.447053831936692347 11.447053831936692347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 7.6285002876051954956 z final -11.447053831936692347 11.447053831936692347 xy final 0.01034704598929933432 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 7.6285002876051954956 z final -11.447053831936692347 11.447053831936692347 xy final 0.01034704598929933432 xz final 0.021190624313745722029 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9909871862883514737 5.9909871862883514737 y final -7.6285002876051954956 7.6285002876051954956 z final -11.447053831936692347 11.447053831936692347 xy final 0.01034704598929933432 xz final 0.021190624313745722029 yz final -0.0048978029944028549092 remap Changing box ... triclinic box = (-5.9909872 -7.6265903 -11.444188) to (5.9909872 7.6265903 11.444188) with tilt (0.010344455 0.021185319 -0.0048965767) triclinic box = (-5.9909872 -7.6285003 -11.444188) to (5.9909872 7.6285003 11.444188) with tilt (0.010344455 0.021185319 -0.0048965767) triclinic box = (-5.9909872 -7.6285003 -11.447054) to (5.9909872 7.6285003 11.447054) with tilt (0.010344455 0.021185319 -0.0048965767) triclinic box = (-5.9909872 -7.6285003 -11.447054) to (5.9909872 7.6285003 11.447054) with tilt (0.010347046 0.021185319 -0.0048965767) triclinic box = (-5.9909872 -7.6285003 -11.447054) to (5.9909872 7.6285003 11.447054) with tilt (0.010347046 0.021190624 -0.0048965767) triclinic box = (-5.9909872 -7.6285003 -11.447054) to (5.9909872 7.6285003 11.447054) with tilt (0.010347046 0.021190624 -0.004897803) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29278841 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023835849 estimated relative force accuracy = 7.1780951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.091757763 -2.7414298 23031.635 585.60247 8913.2847 321.97511 434.58404 -11.549541 -63.218873 22730.456 577.9447 8796.7281 317.76472 428.9011 -11.398511 Loop time of 7.11e-07 on 1 procs for 0 steps with 352 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169836 ave 169836 max 169836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169836 Ave neighs/atom = 482.48864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10701.70975201130932 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 7.6304102776621816062 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 7.6304102776621816062 z final -11.449919894488504113 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 7.6304102776621816062 z final -11.449919894488504113 11.449919894488504113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 7.6304102776621816062 z final -11.449919894488504113 11.449919894488504113 xy final 0.010349636636767861261 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 7.6304102776621816062 z final -11.449919894488504113 11.449919894488504113 xy final 0.010349636636767861261 xz final 0.021195929928245905993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9924871830801116346 5.9924871830801116346 y final -7.6304102776621816062 7.6304102776621816062 z final -11.449919894488504113 11.449919894488504113 xy final 0.010349636636767861261 xz final 0.021195929928245905993 yz final -0.0048990292845867309743 remap Changing box ... triclinic box = (-5.9924872 -7.6285003 -11.447054) to (5.9924872 7.6285003 11.447054) with tilt (0.010347046 0.021190624 -0.004897803) triclinic box = (-5.9924872 -7.6304103 -11.447054) to (5.9924872 7.6304103 11.447054) with tilt (0.010347046 0.021190624 -0.004897803) triclinic box = (-5.9924872 -7.6304103 -11.44992) to (5.9924872 7.6304103 11.44992) with tilt (0.010347046 0.021190624 -0.004897803) triclinic box = (-5.9924872 -7.6304103 -11.44992) to (5.9924872 7.6304103 11.44992) with tilt (0.010349637 0.021190624 -0.004897803) triclinic box = (-5.9924872 -7.6304103 -11.44992) to (5.9924872 7.6304103 11.44992) with tilt (0.010349637 0.02119593 -0.004897803) triclinic box = (-5.9924872 -7.6304103 -11.44992) to (5.9924872 7.6304103 11.44992) with tilt (0.010349637 0.02119593 -0.0048990293) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29277584 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023852214 estimated relative force accuracy = 7.1830234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.076516073 -2.741484 21924.949 -416.69217 7859.3259 334.46951 437.4045 -20.990454 -63.220123 21638.242 -411.2432 7756.5516 330.09574 431.68468 -20.715967 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169706 ave 169706 max 169706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169706 Ave neighs/atom = 482.11932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9661.1834949657568359 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 7.632320267719168605 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 7.632320267719168605 z final -11.452785957040315878 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 7.632320267719168605 z final -11.452785957040315878 11.452785957040315878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 7.632320267719168605 z final -11.452785957040315878 11.452785957040315878 xy final 0.010352227284236388202 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 7.632320267719168605 z final -11.452785957040315878 11.452785957040315878 xy final 0.010352227284236388202 xz final 0.021201235542746093427 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9939871798718709073 5.9939871798718709073 y final -7.632320267719168605 7.632320267719168605 z final -11.452785957040315878 11.452785957040315878 xy final 0.010352227284236388202 xz final 0.021201235542746093427 yz final -0.0049002555747706079067 remap Changing box ... triclinic box = (-5.9939872 -7.6304103 -11.44992) to (5.9939872 7.6304103 11.44992) with tilt (0.010349637 0.02119593 -0.0048990293) triclinic box = (-5.9939872 -7.6323203 -11.44992) to (5.9939872 7.6323203 11.44992) with tilt (0.010349637 0.02119593 -0.0048990293) triclinic box = (-5.9939872 -7.6323203 -11.452786) to (5.9939872 7.6323203 11.452786) with tilt (0.010349637 0.02119593 -0.0048990293) triclinic box = (-5.9939872 -7.6323203 -11.452786) to (5.9939872 7.6323203 11.452786) with tilt (0.010352227 0.02119593 -0.0048990293) triclinic box = (-5.9939872 -7.6323203 -11.452786) to (5.9939872 7.6323203 11.452786) with tilt (0.010352227 0.021201236 -0.0048990293) triclinic box = (-5.9939872 -7.6323203 -11.452786) to (5.9939872 7.6323203 11.452786) with tilt (0.010352227 0.021201236 -0.0049002556) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29276327 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023868589 estimated relative force accuracy = 7.1879546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.061275388 -2.7415338 20820.804 -1416.6268 6806.7489 346.83626 439.883 -30.185945 -63.221271 20548.536 -1398.1019 6717.7389 342.30077 434.13077 -29.791212 Loop time of 7.32e-07 on 1 procs for 0 steps with 352 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169568 ave 169568 max 169568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169568 Ave neighs/atom = 481.72727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8622.7243052404119226 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 7.6342302577761547155 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 7.6342302577761547155 z final -11.455652019592127644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 7.6342302577761547155 z final -11.455652019592127644 11.455652019592127644 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 7.6342302577761547155 z final -11.455652019592127644 11.455652019592127644 xy final 0.010354817931704916878 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 7.6342302577761547155 z final -11.455652019592127644 11.455652019592127644 xy final 0.010354817931704916878 xz final 0.02120654115724627739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.99548717666363018 5.99548717666363018 y final -7.6342302577761547155 7.6342302577761547155 z final -11.455652019592127644 11.455652019592127644 xy final 0.010354817931704916878 xz final 0.02120654115724627739 yz final -0.0049014818649544839718 remap Changing box ... triclinic box = (-5.9954872 -7.6323203 -11.452786) to (5.9954872 7.6323203 11.452786) with tilt (0.010352227 0.021201236 -0.0049002556) triclinic box = (-5.9954872 -7.6342303 -11.452786) to (5.9954872 7.6342303 11.452786) with tilt (0.010352227 0.021201236 -0.0049002556) triclinic box = (-5.9954872 -7.6342303 -11.455652) to (5.9954872 7.6342303 11.455652) with tilt (0.010352227 0.021201236 -0.0049002556) triclinic box = (-5.9954872 -7.6342303 -11.455652) to (5.9954872 7.6342303 11.455652) with tilt (0.010354818 0.021201236 -0.0049002556) triclinic box = (-5.9954872 -7.6342303 -11.455652) to (5.9954872 7.6342303 11.455652) with tilt (0.010354818 0.021206541 -0.0049002556) triclinic box = (-5.9954872 -7.6342303 -11.455652) to (5.9954872 7.6342303 11.455652) with tilt (0.010354818 0.021206541 -0.0049014819) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2927507 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023884973 estimated relative force accuracy = 7.1928887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.046034929 -2.7415757 19719.599 -2414.0889 5757.7883 359.16876 442.49238 -39.506361 -63.222238 19461.731 -2382.5205 5682.4953 354.47201 436.70603 -38.989747 Loop time of 7.81e-07 on 1 procs for 0 steps with 352 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169450 ave 169450 max 169450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169450 Ave neighs/atom = 481.39205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7587.235299750208469 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 7.6361402478331426025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 7.6361402478331426025 z final -11.458518082143939409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 7.6361402478331426025 z final -11.458518082143939409 11.458518082143939409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 7.6361402478331426025 z final -11.458518082143939409 11.458518082143939409 xy final 0.010357408579173445554 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 7.6361402478331426025 z final -11.458518082143939409 11.458518082143939409 xy final 0.010357408579173445554 xz final 0.021211846771746468293 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9969871734553903408 5.9969871734553903408 y final -7.6361402478331426025 7.6361402478331426025 z final -11.458518082143939409 11.458518082143939409 xy final 0.010357408579173445554 xz final 0.021211846771746468293 yz final -0.0049027081551383609043 remap Changing box ... triclinic box = (-5.9969872 -7.6342303 -11.455652) to (5.9969872 7.6342303 11.455652) with tilt (0.010354818 0.021206541 -0.0049014819) triclinic box = (-5.9969872 -7.6361402 -11.455652) to (5.9969872 7.6361402 11.455652) with tilt (0.010354818 0.021206541 -0.0049014819) triclinic box = (-5.9969872 -7.6361402 -11.458518) to (5.9969872 7.6361402 11.458518) with tilt (0.010354818 0.021206541 -0.0049014819) triclinic box = (-5.9969872 -7.6361402 -11.458518) to (5.9969872 7.6361402 11.458518) with tilt (0.010357409 0.021206541 -0.0049014819) triclinic box = (-5.9969872 -7.6361402 -11.458518) to (5.9969872 7.6361402 11.458518) with tilt (0.010357409 0.021211847 -0.0049014819) triclinic box = (-5.9969872 -7.6361402 -11.458518) to (5.9969872 7.6361402 11.458518) with tilt (0.010357409 0.021211847 -0.0049027082) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29273813 grid = 18 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00023901367 estimated relative force accuracy = 7.1978256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 32967 12960 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.030796407 -2.7416112 18620.885 -3408.9188 4711.5866 371.53189 444.86009 -48.525738 -63.223056 18377.385 -3364.3413 4649.9744 366.67347 439.04277 -47.89118 Loop time of 7.02e-07 on 1 procs for 0 steps with 352 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169294 ave 169294 max 169294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169294 Ave neighs/atom = 480.94886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6554.3394181865824066 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 7.638050237890128713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 7.638050237890128713 z final -11.461384144695751175 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 7.638050237890128713 z final -11.461384144695751175 11.461384144695751175 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 7.638050237890128713 z final -11.461384144695751175 11.461384144695751175 xy final 0.010359999226641972495 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 7.638050237890128713 z final -11.461384144695751175 11.461384144695751175 xy final 0.010359999226641972495 xz final 0.021217152386246652257 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9984871702471505017 5.9984871702471505017 y final -7.638050237890128713 7.638050237890128713 z final -11.461384144695751175 11.461384144695751175 xy final 0.010359999226641972495 xz final 0.021217152386246652257 yz final -0.0049039344453222378367 remap Changing box ... triclinic box = (-5.9984872 -7.6361402 -11.458518) to (5.9984872 7.6361402 11.458518) with tilt (0.010357409 0.021211847 -0.0049027082) triclinic box = (-5.9984872 -7.6380502 -11.458518) to (5.9984872 7.6380502 11.458518) with tilt (0.010357409 0.021211847 -0.0049027082) triclinic box = (-5.9984872 -7.6380502 -11.461384) to (5.9984872 7.6380502 11.461384) with tilt (0.010357409 0.021211847 -0.0049027082) triclinic box = (-5.9984872 -7.6380502 -11.461384) to (5.9984872 7.6380502 11.461384) with tilt (0.010359999 0.021211847 -0.0049027082) triclinic box = (-5.9984872 -7.6380502 -11.461384) to (5.9984872 7.6380502 11.461384) with tilt (0.010359999 0.021217152 -0.0049027082) triclinic box = (-5.9984872 -7.6380502 -11.461384) to (5.9984872 7.6380502 11.461384) with tilt (0.010359999 0.021217152 -0.0049039344) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462123 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020299066 estimated relative force accuracy = 6.1130035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.01555938 -2.7416429 17524.922 -4401.4186 3666.3941 383.88338 447.31506 -57.587846 -63.223787 17295.753 -4343.8625 3618.4497 378.86344 441.46564 -56.834785 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169172 ave 169172 max 169172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169172 Ave neighs/atom = 480.60227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5523.4468636691981374 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 7.6399602279471157118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 7.6399602279471157118 z final -11.46425020724756294 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 7.6399602279471157118 z final -11.46425020724756294 11.46425020724756294 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 7.6399602279471157118 z final -11.46425020724756294 11.46425020724756294 xy final 0.010362589874110499436 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 7.6399602279471157118 z final -11.46425020724756294 11.46425020724756294 xy final 0.010362589874110499436 xz final 0.02122245800074683969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.9999871670389097744 5.9999871670389097744 y final -7.6399602279471157118 7.6399602279471157118 z final -11.46425020724756294 11.46425020724756294 xy final 0.010362589874110499436 xz final 0.02122245800074683969 yz final -0.0049051607355061139018 remap Changing box ... triclinic box = (-5.9999872 -7.6380502 -11.461384) to (5.9999872 7.6380502 11.461384) with tilt (0.010359999 0.021217152 -0.0049039344) triclinic box = (-5.9999872 -7.6399602 -11.461384) to (5.9999872 7.6399602 11.461384) with tilt (0.010359999 0.021217152 -0.0049039344) triclinic box = (-5.9999872 -7.6399602 -11.46425) to (5.9999872 7.6399602 11.46425) with tilt (0.010359999 0.021217152 -0.0049039344) triclinic box = (-5.9999872 -7.6399602 -11.46425) to (5.9999872 7.6399602 11.46425) with tilt (0.01036259 0.021217152 -0.0049039344) triclinic box = (-5.9999872 -7.6399602 -11.46425) to (5.9999872 7.6399602 11.46425) with tilt (0.01036259 0.021222458 -0.0049039344) triclinic box = (-5.9999872 -7.6399602 -11.46425) to (5.9999872 7.6399602 11.46425) with tilt (0.01036259 0.021222458 -0.0049051607) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460907 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020312636 estimated relative force accuracy = 6.1170901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.0017142179 -2.741666 16431.329 -5390.9598 2624.7571 396.10909 449.49968 -66.92874 -63.224321 16216.461 -5320.4636 2590.4338 390.92928 443.6217 -66.05353 Loop time of 1.012e-06 on 1 procs for 0 steps with 352 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169040 ave 169040 max 169040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169040 Ave neighs/atom = 480.22727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4495.4769932256594984 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 -6.0014871638306699353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 7.6418702180041027106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 7.6418702180041027106 z final -11.467116269799376482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 7.6418702180041027106 z final -11.467116269799376482 11.467116269799376482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 7.6418702180041027106 z final -11.467116269799376482 11.467116269799376482 xy final 0.010365180521579028111 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 7.6418702180041027106 z final -11.467116269799376482 11.467116269799376482 xy final 0.010365180521579028111 xz final 0.021227763615247027124 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0014871638306699353 6.0014871638306699353 y final -7.6418702180041027106 7.6418702180041027106 z final -11.467116269799376482 11.467116269799376482 xy final 0.010365180521579028111 xz final 0.021227763615247027124 yz final -0.0049063870256899908343 remap Changing box ... triclinic box = (-6.0014872 -7.6399602 -11.46425) to (6.0014872 7.6399602 11.46425) with tilt (0.01036259 0.021222458 -0.0049051607) triclinic box = (-6.0014872 -7.6418702 -11.46425) to (6.0014872 7.6418702 11.46425) with tilt (0.01036259 0.021222458 -0.0049051607) triclinic box = (-6.0014872 -7.6418702 -11.467116) to (6.0014872 7.6418702 11.467116) with tilt (0.01036259 0.021222458 -0.0049051607) triclinic box = (-6.0014872 -7.6418702 -11.467116) to (6.0014872 7.6418702 11.467116) with tilt (0.010365181 0.021222458 -0.0049051607) triclinic box = (-6.0014872 -7.6418702 -11.467116) to (6.0014872 7.6418702 11.467116) with tilt (0.010365181 0.021227764 -0.0049051607) triclinic box = (-6.0014872 -7.6418702 -11.467116) to (6.0014872 7.6418702 11.467116) with tilt (0.010365181 0.021227764 -0.004906387) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459692 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020326215 estimated relative force accuracy = 6.1211792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.014910767 -2.741665 15354.578 -6378.1289 1584.4731 408.37284 451.84341 -76.015205 -63.224298 15153.79 -6294.7238 1563.7534 403.03266 445.93477 -75.021174 Loop time of 9.62e-07 on 1 procs for 0 steps with 352 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168938 ave 168938 max 168938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168938 Ave neighs/atom = 479.9375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3474.2731575565794628 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 -6.002987160622429208 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 7.6437802080610888211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 7.6437802080610888211 z final -11.469982332351186471 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 7.6437802080610888211 z final -11.469982332351186471 11.469982332351186471 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 7.6437802080610888211 z final -11.469982332351186471 11.469982332351186471 xy final 0.010367771169047553317 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 7.6437802080610888211 z final -11.469982332351186471 11.469982332351186471 xy final 0.010367771169047553317 xz final 0.021233069229747211087 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.002987160622429208 6.002987160622429208 y final -7.6437802080610888211 7.6437802080610888211 z final -11.469982332351186471 11.469982332351186471 xy final 0.010367771169047553317 xz final 0.021233069229747211087 yz final -0.0049076133158738668993 remap Changing box ... triclinic box = (-6.0029872 -7.6418702 -11.467116) to (6.0029872 7.6418702 11.467116) with tilt (0.010365181 0.021227764 -0.004906387) triclinic box = (-6.0029872 -7.6437802 -11.467116) to (6.0029872 7.6437802 11.467116) with tilt (0.010365181 0.021227764 -0.004906387) triclinic box = (-6.0029872 -7.6437802 -11.469982) to (6.0029872 7.6437802 11.469982) with tilt (0.010365181 0.021227764 -0.004906387) triclinic box = (-6.0029872 -7.6437802 -11.469982) to (6.0029872 7.6437802 11.469982) with tilt (0.010367771 0.021227764 -0.004906387) triclinic box = (-6.0029872 -7.6437802 -11.469982) to (6.0029872 7.6437802 11.469982) with tilt (0.010367771 0.021233069 -0.004906387) triclinic box = (-6.0029872 -7.6437802 -11.469982) to (6.0029872 7.6437802 11.469982) with tilt (0.010367771 0.021233069 -0.0049076133) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458477 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020339801 estimated relative force accuracy = 6.1252708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.030156791 -2.7416781 14266.196 -7363.0672 546.34712 420.603 454.5394 -85.227425 -63.224598 14079.641 -7266.7824 539.20269 415.10289 448.59551 -84.112929 Loop time of 8.11e-07 on 1 procs for 0 steps with 352 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168814 ave 168814 max 168814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168814 Ave neighs/atom = 479.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2450.6871659057292163 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 -6.0044871574141893689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 7.6456901981180767081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 7.6456901981180767081 z final -11.472848394902998237 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 7.6456901981180767081 z final -11.472848394902998237 11.472848394902998237 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 7.6456901981180767081 z final -11.472848394902998237 11.472848394902998237 xy final 0.010370361816516081993 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 7.6456901981180767081 z final -11.472848394902998237 11.472848394902998237 xy final 0.010370361816516081993 xz final 0.02123837484424740199 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0044871574141893689 6.0044871574141893689 y final -7.6456901981180767081 7.6456901981180767081 z final -11.472848394902998237 11.472848394902998237 xy final 0.010370361816516081993 xz final 0.02123837484424740199 yz final -0.0049088396060577438318 remap Changing box ... triclinic box = (-6.0044872 -7.6437802 -11.469982) to (6.0044872 7.6437802 11.469982) with tilt (0.010367771 0.021233069 -0.0049076133) triclinic box = (-6.0044872 -7.6456902 -11.469982) to (6.0044872 7.6456902 11.469982) with tilt (0.010367771 0.021233069 -0.0049076133) triclinic box = (-6.0044872 -7.6456902 -11.472848) to (6.0044872 7.6456902 11.472848) with tilt (0.010367771 0.021233069 -0.0049076133) triclinic box = (-6.0044872 -7.6456902 -11.472848) to (6.0044872 7.6456902 11.472848) with tilt (0.010370362 0.021233069 -0.0049076133) triclinic box = (-6.0044872 -7.6456902 -11.472848) to (6.0044872 7.6456902 11.472848) with tilt (0.010370362 0.021238375 -0.0049076133) triclinic box = (-6.0044872 -7.6456902 -11.472848) to (6.0044872 7.6456902 11.472848) with tilt (0.010370362 0.021238375 -0.0049088396) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457263 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020353397 estimated relative force accuracy = 6.1293649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.045390353 -2.7416871 13179.852 -8345.5408 -490.25321 433.02725 456.99947 -94.230164 -63.224806 13007.503 -8236.4084 -483.8423 427.36467 451.02341 -92.997941 Loop time of 9.32e-07 on 1 procs for 0 steps with 352 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168700 ave 168700 max 168700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168700 Ave neighs/atom = 479.26136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1429.084055065650773 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 -6.0059871542059477534 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final 0.010372952463984608934 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final 0.010372952463984608934 xz final 0.021243680458747582485 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final 0.010372952463984608934 xz final 0.021243680458747582485 yz final -0.0049100658962416198969 remap Changing box ... triclinic box = (-6.0059872 -7.6456902 -11.472848) to (6.0059872 7.6456902 11.472848) with tilt (0.010370362 0.021238375 -0.0049088396) triclinic box = (-6.0059872 -7.6476002 -11.472848) to (6.0059872 7.6476002 11.472848) with tilt (0.010370362 0.021238375 -0.0049088396) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010370362 0.021238375 -0.0049088396) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010372952 0.021238375 -0.0049088396) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010372952 0.02124368 -0.0049088396) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010372952 0.02124368 -0.0049100659) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456048 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020367 estimated relative force accuracy = 6.1334616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.060623458 -2.7416882 12096.583 -9325.7784 -1523.6029 445.27007 459.38223 -103.28863 -63.224832 11938.399 -9203.8276 -1503.6792 439.44739 453.37501 -101.93795 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168578 ave 168578 max 168578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168578 Ave neighs/atom = 478.91477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 410.29747833023481007 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 -6.0074871509977079143 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 7.6495101782320498174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 7.6495101782320498174 z final -11.478580520006621768 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 7.6495101782320498174 z final -11.478580520006621768 11.478580520006621768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 7.6495101782320498174 z final -11.478580520006621768 11.478580520006621768 xy final 0.01037554311145313761 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 7.6495101782320498174 z final -11.478580520006621768 11.478580520006621768 xy final 0.01037554311145313761 xz final 0.021248986073247773387 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0074871509977079143 6.0074871509977079143 y final -7.6495101782320498174 7.6495101782320498174 z final -11.478580520006621768 11.478580520006621768 xy final 0.01037554311145313761 xz final 0.021248986073247773387 yz final -0.0049112921864254968293 remap Changing box ... triclinic box = (-6.0074872 -7.6476002 -11.475714) to (6.0074872 7.6476002 11.475714) with tilt (0.010372952 0.02124368 -0.0049100659) triclinic box = (-6.0074872 -7.6495102 -11.475714) to (6.0074872 7.6495102 11.475714) with tilt (0.010372952 0.02124368 -0.0049100659) triclinic box = (-6.0074872 -7.6495102 -11.478581) to (6.0074872 7.6495102 11.478581) with tilt (0.010372952 0.02124368 -0.0049100659) triclinic box = (-6.0074872 -7.6495102 -11.478581) to (6.0074872 7.6495102 11.478581) with tilt (0.010375543 0.02124368 -0.0049100659) triclinic box = (-6.0074872 -7.6495102 -11.478581) to (6.0074872 7.6495102 11.478581) with tilt (0.010375543 0.021248986 -0.0049100659) triclinic box = (-6.0074872 -7.6495102 -11.478581) to (6.0074872 7.6495102 11.478581) with tilt (0.010375543 0.021248986 -0.0049112922) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454833 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020380612 estimated relative force accuracy = 6.1375609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.075854746 -2.7416841 11015.442 -10303.485 -2554.9473 457.50644 461.9715 -112.30867 -63.224738 10871.396 -10168.749 -2521.5369 451.52375 455.93042 -110.84004 Loop time of 8.21e-07 on 1 procs for 0 steps with 352 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168464 ave 168464 max 168464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168464 Ave neighs/atom = 478.59091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 7.6514201682890368161 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 7.6514201682890368161 z final -11.48144658255843531 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 7.6514201682890368161 z final -11.48144658255843531 11.48144658255843531 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 7.6514201682890368161 z final -11.48144658255843531 11.48144658255843531 xy final 0.010378133758921666285 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 7.6514201682890368161 z final -11.48144658255843531 11.48144658255843531 xy final 0.010378133758921666285 xz final 0.021254291687747960821 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0089871477894680751 6.0089871477894680751 y final -7.6514201682890368161 7.6514201682890368161 z final -11.48144658255843531 11.48144658255843531 xy final 0.010378133758921666285 xz final 0.021254291687747960821 yz final -0.0049125184766093737618 remap Changing box ... triclinic box = (-6.0089871 -7.6495102 -11.478581) to (6.0089871 7.6495102 11.478581) with tilt (0.010375543 0.021248986 -0.0049112922) triclinic box = (-6.0089871 -7.6514202 -11.478581) to (6.0089871 7.6514202 11.478581) with tilt (0.010375543 0.021248986 -0.0049112922) triclinic box = (-6.0089871 -7.6514202 -11.481447) to (6.0089871 7.6514202 11.481447) with tilt (0.010375543 0.021248986 -0.0049112922) triclinic box = (-6.0089871 -7.6514202 -11.481447) to (6.0089871 7.6514202 11.481447) with tilt (0.010378134 0.021248986 -0.0049112922) triclinic box = (-6.0089871 -7.6514202 -11.481447) to (6.0089871 7.6514202 11.481447) with tilt (0.010378134 0.021254292 -0.0049112922) triclinic box = (-6.0089871 -7.6514202 -11.481447) to (6.0089871 7.6514202 11.481447) with tilt (0.010378134 0.021254292 -0.0049125185) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453618 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020394233 estimated relative force accuracy = 6.1416626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.091085 -2.7416755 9936.7684 -11278.695 -3585.0201 469.66748 464.56769 -121.54477 -63.224539 9806.8279 -11131.207 -3538.1397 463.52577 458.49266 -119.95537 Loop time of 7.32e-07 on 1 procs for 0 steps with 352 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168354 ave 168354 max 168354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168354 Ave neighs/atom = 478.27841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 7.6533301583460229267 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 7.6533301583460229267 z final -11.484312645110245299 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 7.6533301583460229267 z final -11.484312645110245299 11.484312645110245299 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 7.6533301583460229267 z final -11.484312645110245299 11.484312645110245299 xy final 0.010380724406390191492 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 7.6533301583460229267 z final -11.484312645110245299 11.484312645110245299 xy final 0.010380724406390191492 xz final 0.021259597302248144784 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0104871445812273478 6.0104871445812273478 y final -7.6533301583460229267 7.6533301583460229267 z final -11.484312645110245299 11.484312645110245299 xy final 0.010380724406390191492 xz final 0.021259597302248144784 yz final -0.0049137447667932489595 remap Changing box ... triclinic box = (-6.0104871 -7.6514202 -11.481447) to (6.0104871 7.6514202 11.481447) with tilt (0.010378134 0.021254292 -0.0049125185) triclinic box = (-6.0104871 -7.6533302 -11.481447) to (6.0104871 7.6533302 11.481447) with tilt (0.010378134 0.021254292 -0.0049125185) triclinic box = (-6.0104871 -7.6533302 -11.484313) to (6.0104871 7.6533302 11.484313) with tilt (0.010378134 0.021254292 -0.0049125185) triclinic box = (-6.0104871 -7.6533302 -11.484313) to (6.0104871 7.6533302 11.484313) with tilt (0.010380724 0.021254292 -0.0049125185) triclinic box = (-6.0104871 -7.6533302 -11.484313) to (6.0104871 7.6533302 11.484313) with tilt (0.010380724 0.021259597 -0.0049125185) triclinic box = (-6.0104871 -7.6533302 -11.484313) to (6.0104871 7.6533302 11.484313) with tilt (0.010380724 0.021259597 -0.0049137448) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452404 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020407862 estimated relative force accuracy = 6.1457669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.10631432 -2.7416623 8860.5366 -12251.782 -4613.4425 482.06739 467.11552 -130.63069 -63.224234 8744.6697 -12091.569 -4553.1138 475.76352 461.00718 -128.92247 Loop time of 8.62e-07 on 1 procs for 0 steps with 352 atoms 348.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168230 ave 168230 max 168230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168230 Ave neighs/atom = 477.92614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 7.6552401484030099255 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 7.6552401484030099255 z final -11.487178707662058841 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 7.6552401484030099255 z final -11.487178707662058841 11.487178707662058841 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 7.6552401484030099255 z final -11.487178707662058841 11.487178707662058841 xy final 0.010383315053858720167 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 7.6552401484030099255 z final -11.487178707662058841 11.487178707662058841 xy final 0.010383315053858720167 xz final 0.021264902916748332218 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0119871413729875087 6.0119871413729875087 y final -7.6552401484030099255 7.6552401484030099255 z final -11.487178707662058841 11.487178707662058841 xy final 0.010383315053858720167 xz final 0.021264902916748332218 yz final -0.004914971056977125892 remap Changing box ... triclinic box = (-6.0119871 -7.6533302 -11.484313) to (6.0119871 7.6533302 11.484313) with tilt (0.010380724 0.021259597 -0.0049137448) triclinic box = (-6.0119871 -7.6552401 -11.484313) to (6.0119871 7.6552401 11.484313) with tilt (0.010380724 0.021259597 -0.0049137448) triclinic box = (-6.0119871 -7.6552401 -11.487179) to (6.0119871 7.6552401 11.487179) with tilt (0.010380724 0.021259597 -0.0049137448) triclinic box = (-6.0119871 -7.6552401 -11.487179) to (6.0119871 7.6552401 11.487179) with tilt (0.010383315 0.021259597 -0.0049137448) triclinic box = (-6.0119871 -7.6552401 -11.487179) to (6.0119871 7.6552401 11.487179) with tilt (0.010383315 0.021264903 -0.0049137448) triclinic box = (-6.0119871 -7.6552401 -11.487179) to (6.0119871 7.6552401 11.487179) with tilt (0.010383315 0.021264903 -0.0049149711) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451189 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020421499 estimated relative force accuracy = 6.1498738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.12154314 -2.7416408 7786.8255 -13222.016 -5638.2137 494.43199 469.75231 -139.79864 -63.223738 7684.9993 -13049.115 -5564.4843 487.96644 463.60948 -137.97053 Loop time of 8.01e-07 on 1 procs for 0 steps with 352 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168106 ave 168106 max 168106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168106 Ave neighs/atom = 477.57386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 7.6571501384599978124 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 7.6571501384599978124 z final -11.490044770213870606 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 7.6571501384599978124 z final -11.490044770213870606 11.490044770213870606 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 7.6571501384599978124 z final -11.490044770213870606 11.490044770213870606 xy final 0.010385905701327248843 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 7.6571501384599978124 z final -11.490044770213870606 11.490044770213870606 xy final 0.010385905701327248843 xz final 0.021270208531248523121 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0134871381647476696 6.0134871381647476696 y final -7.6571501384599978124 7.6571501384599978124 z final -11.490044770213870606 11.490044770213870606 xy final 0.010385905701327248843 xz final 0.021270208531248523121 yz final -0.0049161973471610028244 remap Changing box ... triclinic box = (-6.0134871 -7.6552401 -11.487179) to (6.0134871 7.6552401 11.487179) with tilt (0.010383315 0.021264903 -0.0049149711) triclinic box = (-6.0134871 -7.6571501 -11.487179) to (6.0134871 7.6571501 11.487179) with tilt (0.010383315 0.021264903 -0.0049149711) triclinic box = (-6.0134871 -7.6571501 -11.490045) to (6.0134871 7.6571501 11.490045) with tilt (0.010383315 0.021264903 -0.0049149711) triclinic box = (-6.0134871 -7.6571501 -11.490045) to (6.0134871 7.6571501 11.490045) with tilt (0.010385906 0.021264903 -0.0049149711) triclinic box = (-6.0134871 -7.6571501 -11.490045) to (6.0134871 7.6571501 11.490045) with tilt (0.010385906 0.021270209 -0.0049149711) triclinic box = (-6.0134871 -7.6571501 -11.490045) to (6.0134871 7.6571501 11.490045) with tilt (0.010385906 0.021270209 -0.0049161973) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29449974 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020435145 estimated relative force accuracy = 6.1539832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.13677025 -2.7416133 6715.8736 -14190.078 -6660.6689 506.84317 472.55482 -148.92912 -63.223105 6628.0519 -14004.519 -6573.5692 500.21532 466.37534 -146.98161 Loop time of 7.51e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167980 ave 167980 max 167980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167980 Ave neighs/atom = 477.21591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 7.6590601285169830348 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 7.6590601285169830348 z final -11.492910832765680595 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 7.6590601285169830348 z final -11.492910832765680595 11.492910832765680595 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 7.6590601285169830348 z final -11.492910832765680595 11.492910832765680595 xy final 0.010388496348795775784 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 7.6590601285169830348 z final -11.492910832765680595 11.492910832765680595 xy final 0.010388496348795775784 xz final 0.021275514145748707084 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0149871349565069423 6.0149871349565069423 y final -7.6590601285169830348 7.6590601285169830348 z final -11.492910832765680595 11.492910832765680595 xy final 0.010388496348795775784 xz final 0.021275514145748707084 yz final -0.0049174236373448788895 remap Changing box ... triclinic box = (-6.0149871 -7.6571501 -11.490045) to (6.0149871 7.6571501 11.490045) with tilt (0.010385906 0.021270209 -0.0049161973) triclinic box = (-6.0149871 -7.6590601 -11.490045) to (6.0149871 7.6590601 11.490045) with tilt (0.010385906 0.021270209 -0.0049161973) triclinic box = (-6.0149871 -7.6590601 -11.492911) to (6.0149871 7.6590601 11.492911) with tilt (0.010385906 0.021270209 -0.0049161973) triclinic box = (-6.0149871 -7.6590601 -11.492911) to (6.0149871 7.6590601 11.492911) with tilt (0.010388496 0.021270209 -0.0049161973) triclinic box = (-6.0149871 -7.6590601 -11.492911) to (6.0149871 7.6590601 11.492911) with tilt (0.010388496 0.021275514 -0.0049161973) triclinic box = (-6.0149871 -7.6590601 -11.492911) to (6.0149871 7.6590601 11.492911) with tilt (0.010388496 0.021275514 -0.0049174236) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944876 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020448799 estimated relative force accuracy = 6.1580951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.15199661 -2.7415814 5647.3688 -15155.916 -7681.834 519.02304 474.97582 -158.14985 -63.22237 5573.5197 -14957.726 -7581.3807 512.23591 468.76469 -156.08176 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167840 ave 167840 max 167840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167840 Ave neighs/atom = 476.81818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 7.6609701185739709217 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 7.6609701185739709217 z final -11.495776895317494137 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 7.6609701185739709217 z final -11.495776895317494137 11.495776895317494137 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 7.6609701185739709217 z final -11.495776895317494137 11.495776895317494137 xy final 0.01039108699626430446 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 7.6609701185739709217 z final -11.495776895317494137 11.495776895317494137 xy final 0.01039108699626430446 xz final 0.021280819760248894518 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0164871317482671031 6.0164871317482671031 y final -7.6609701185739709217 7.6609701185739709217 z final -11.495776895317494137 11.495776895317494137 xy final 0.01039108699626430446 xz final 0.021280819760248894518 yz final -0.0049186499275287558219 remap Changing box ... triclinic box = (-6.0164871 -7.6590601 -11.492911) to (6.0164871 7.6590601 11.492911) with tilt (0.010388496 0.021275514 -0.0049174236) triclinic box = (-6.0164871 -7.6609701 -11.492911) to (6.0164871 7.6609701 11.492911) with tilt (0.010388496 0.021275514 -0.0049174236) triclinic box = (-6.0164871 -7.6609701 -11.495777) to (6.0164871 7.6609701 11.495777) with tilt (0.010388496 0.021275514 -0.0049174236) triclinic box = (-6.0164871 -7.6609701 -11.495777) to (6.0164871 7.6609701 11.495777) with tilt (0.010391087 0.021275514 -0.0049174236) triclinic box = (-6.0164871 -7.6609701 -11.495777) to (6.0164871 7.6609701 11.495777) with tilt (0.010391087 0.02128082 -0.0049174236) triclinic box = (-6.0164871 -7.6609701 -11.495777) to (6.0164871 7.6609701 11.495777) with tilt (0.010391087 0.02128082 -0.0049186499) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447546 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020462462 estimated relative force accuracy = 6.1622095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.16722226 -2.7415442 4581.0456 -16119.343 -8700.8896 531.26287 477.61275 -167.24431 -63.221511 4521.1405 -15908.555 -8587.1104 524.31569 471.36713 -165.0573 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167720 ave 167720 max 167720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167720 Ave neighs/atom = 476.47727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 7.6628801086309561441 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 7.6628801086309561441 z final -11.498642957869304126 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 7.6628801086309561441 z final -11.498642957869304126 11.498642957869304126 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 7.6628801086309561441 z final -11.498642957869304126 11.498642957869304126 xy final 0.010393677643732829666 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 7.6628801086309561441 z final -11.498642957869304126 11.498642957869304126 xy final 0.010393677643732829666 xz final 0.021286125374749078482 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0179871285400254877 6.0179871285400254877 y final -7.6628801086309561441 7.6628801086309561441 z final -11.498642957869304126 11.498642957869304126 xy final 0.010393677643732829666 xz final 0.021286125374749078482 yz final -0.004919876217712631887 remap Changing box ... triclinic box = (-6.0179871 -7.6609701 -11.495777) to (6.0179871 7.6609701 11.495777) with tilt (0.010391087 0.02128082 -0.0049186499) triclinic box = (-6.0179871 -7.6628801 -11.495777) to (6.0179871 7.6628801 11.495777) with tilt (0.010391087 0.02128082 -0.0049186499) triclinic box = (-6.0179871 -7.6628801 -11.498643) to (6.0179871 7.6628801 11.498643) with tilt (0.010391087 0.02128082 -0.0049186499) triclinic box = (-6.0179871 -7.6628801 -11.498643) to (6.0179871 7.6628801 11.498643) with tilt (0.010393678 0.02128082 -0.0049186499) triclinic box = (-6.0179871 -7.6628801 -11.498643) to (6.0179871 7.6628801 11.498643) with tilt (0.010393678 0.021286125 -0.0049186499) triclinic box = (-6.0179871 -7.6628801 -11.498643) to (6.0179871 7.6628801 11.498643) with tilt (0.010393678 0.021286125 -0.0049198762) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446331 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020476133 estimated relative force accuracy = 6.1663265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.18244682 -2.7415008 3517.0597 -17080.443 -9717.4552 543.5355 479.90266 -176.42931 -63.22051 3471.0681 -16857.087 -9590.3827 536.42783 473.6271 -174.12219 Loop time of 9.61e-07 on 1 procs for 0 steps with 352 atoms 312.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167580 ave 167580 max 167580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167580 Ave neighs/atom = 476.07955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 7.664790098687944031 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 7.664790098687944031 z final -11.501509020421117668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 7.664790098687944031 z final -11.501509020421117668 11.501509020421117668 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 7.664790098687944031 z final -11.501509020421117668 11.501509020421117668 xy final 0.010396268291201358341 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 7.664790098687944031 z final -11.501509020421117668 11.501509020421117668 xy final 0.010396268291201358341 xz final 0.021291430989249265915 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0194871253317856485 6.0194871253317856485 y final -7.664790098687944031 7.664790098687944031 z final -11.501509020421117668 11.501509020421117668 xy final 0.010396268291201358341 xz final 0.021291430989249265915 yz final -0.0049211025078965088195 remap Changing box ... triclinic box = (-6.0194871 -7.6628801 -11.498643) to (6.0194871 7.6628801 11.498643) with tilt (0.010393678 0.021286125 -0.0049198762) triclinic box = (-6.0194871 -7.6647901 -11.498643) to (6.0194871 7.6647901 11.498643) with tilt (0.010393678 0.021286125 -0.0049198762) triclinic box = (-6.0194871 -7.6647901 -11.501509) to (6.0194871 7.6647901 11.501509) with tilt (0.010393678 0.021286125 -0.0049198762) triclinic box = (-6.0194871 -7.6647901 -11.501509) to (6.0194871 7.6647901 11.501509) with tilt (0.010396268 0.021286125 -0.0049198762) triclinic box = (-6.0194871 -7.6647901 -11.501509) to (6.0194871 7.6647901 11.501509) with tilt (0.010396268 0.021291431 -0.0049198762) triclinic box = (-6.0194871 -7.6647901 -11.501509) to (6.0194871 7.6647901 11.501509) with tilt (0.010396268 0.021291431 -0.0049211025) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29445117 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020489812 estimated relative force accuracy = 6.1704461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.19766954 -2.7414507 2455.8948 -18039.076 -10731.53 555.71525 482.35807 -185.39723 -63.219355 2423.7797 -17803.183 -10591.197 548.44831 476.0504 -182.97284 Loop time of 7.72e-07 on 1 procs for 0 steps with 352 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167470 ave 167470 max 167470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167470 Ave neighs/atom = 475.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 7.6667000887449310298 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 7.6667000887449310298 z final -11.504375082972929434 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 7.6667000887449310298 z final -11.504375082972929434 11.504375082972929434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 7.6667000887449310298 z final -11.504375082972929434 11.504375082972929434 xy final 0.010398858938669887017 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 7.6667000887449310298 z final -11.504375082972929434 11.504375082972929434 xy final 0.010398858938669887017 xz final 0.021296736603749453348 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0209871221235466976 6.0209871221235466976 y final -7.6667000887449310298 7.6667000887449310298 z final -11.504375082972929434 11.504375082972929434 xy final 0.010398858938669887017 xz final 0.021296736603749453348 yz final -0.0049223287980803857519 remap Changing box ... triclinic box = (-6.0209871 -7.6647901 -11.501509) to (6.0209871 7.6647901 11.501509) with tilt (0.010396268 0.021291431 -0.0049211025) triclinic box = (-6.0209871 -7.6667001 -11.501509) to (6.0209871 7.6667001 11.501509) with tilt (0.010396268 0.021291431 -0.0049211025) triclinic box = (-6.0209871 -7.6667001 -11.504375) to (6.0209871 7.6667001 11.504375) with tilt (0.010396268 0.021291431 -0.0049211025) triclinic box = (-6.0209871 -7.6667001 -11.504375) to (6.0209871 7.6667001 11.504375) with tilt (0.010398859 0.021291431 -0.0049211025) triclinic box = (-6.0209871 -7.6667001 -11.504375) to (6.0209871 7.6667001 11.504375) with tilt (0.010398859 0.021296737 -0.0049211025) triclinic box = (-6.0209871 -7.6667001 -11.504375) to (6.0209871 7.6667001 11.504375) with tilt (0.010398859 0.021296737 -0.0049223288) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29443903 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000205035 estimated relative force accuracy = 6.1745681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.21289196 -2.7413966 1397.2276 -18995.316 -11744.779 567.98301 484.96437 -194.24579 -63.218108 1378.9564 -18746.919 -11591.195 560.55565 478.62262 -191.70569 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 483.1% 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167340 ave 167340 max 167340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167340 Ave neighs/atom = 475.39773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 7.6686100788019171404 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 7.6686100788019171404 z final -11.507241145524741199 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 7.6686100788019171404 z final -11.507241145524741199 11.507241145524741199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 7.6686100788019171404 z final -11.507241145524741199 11.507241145524741199 xy final 0.010401449586138412223 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 7.6686100788019171404 z final -11.507241145524741199 11.507241145524741199 xy final 0.010401449586138412223 xz final 0.021302042218249637312 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0224871189153050821 6.0224871189153050821 y final -7.6686100788019171404 7.6686100788019171404 z final -11.507241145524741199 11.507241145524741199 xy final 0.010401449586138412223 xz final 0.021302042218249637312 yz final -0.004923555088264261817 remap Changing box ... triclinic box = (-6.0224871 -7.6667001 -11.504375) to (6.0224871 7.6667001 11.504375) with tilt (0.010398859 0.021296737 -0.0049223288) triclinic box = (-6.0224871 -7.6686101 -11.504375) to (6.0224871 7.6686101 11.504375) with tilt (0.010398859 0.021296737 -0.0049223288) triclinic box = (-6.0224871 -7.6686101 -11.507241) to (6.0224871 7.6686101 11.507241) with tilt (0.010398859 0.021296737 -0.0049223288) triclinic box = (-6.0224871 -7.6686101 -11.507241) to (6.0224871 7.6686101 11.507241) with tilt (0.01040145 0.021296737 -0.0049223288) triclinic box = (-6.0224871 -7.6686101 -11.507241) to (6.0224871 7.6686101 11.507241) with tilt (0.01040145 0.021302042 -0.0049223288) triclinic box = (-6.0224871 -7.6686101 -11.507241) to (6.0224871 7.6686101 11.507241) with tilt (0.01040145 0.021302042 -0.0049235551) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442689 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020517196 estimated relative force accuracy = 6.1786928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.22811382 -2.7413367 340.79189 -19949.29 -12755.711 580.30505 487.65595 -203.38034 -63.216727 336.33544 -19688.418 -12588.908 572.71655 481.279 -200.72079 Loop time of 1.012e-06 on 1 procs for 0 steps with 352 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167202 ave 167202 max 167202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167202 Ave neighs/atom = 475.00568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 7.6705200688589041391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 7.6705200688589041391 z final -11.510107208076552965 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 7.6705200688589041391 z final -11.510107208076552965 11.510107208076552965 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 7.6705200688589041391 z final -11.510107208076552965 11.510107208076552965 xy final 0.010404040233606940899 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 7.6705200688589041391 z final -11.510107208076552965 11.510107208076552965 xy final 0.010404040233606940899 xz final 0.021307347832749828215 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.023987115707065243 6.023987115707065243 y final -7.6705200688589041391 7.6705200688589041391 z final -11.510107208076552965 11.510107208076552965 xy final 0.010404040233606940899 xz final 0.021307347832749828215 yz final -0.0049247813784481387495 remap Changing box ... triclinic box = (-6.0239871 -7.6686101 -11.507241) to (6.0239871 7.6686101 11.507241) with tilt (0.01040145 0.021302042 -0.0049235551) triclinic box = (-6.0239871 -7.6705201 -11.507241) to (6.0239871 7.6705201 11.507241) with tilt (0.01040145 0.021302042 -0.0049235551) triclinic box = (-6.0239871 -7.6705201 -11.510107) to (6.0239871 7.6705201 11.510107) with tilt (0.01040145 0.021302042 -0.0049235551) triclinic box = (-6.0239871 -7.6705201 -11.510107) to (6.0239871 7.6705201 11.510107) with tilt (0.01040404 0.021302042 -0.0049235551) triclinic box = (-6.0239871 -7.6705201 -11.510107) to (6.0239871 7.6705201 11.510107) with tilt (0.01040404 0.021307348 -0.0049235551) triclinic box = (-6.0239871 -7.6705201 -11.510107) to (6.0239871 7.6705201 11.510107) with tilt (0.01040404 0.021307348 -0.0049247814) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441475 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020530901 estimated relative force accuracy = 6.1828199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.24333394 -2.7412702 -713.02385 -20900.84 -13764.161 592.49361 490.30314 -212.37578 -63.215193 -703.69983 -20627.525 -13584.171 584.74572 483.89158 -209.5986 Loop time of 7.72e-07 on 1 procs for 0 steps with 352 atoms 388.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167078 ave 167078 max 167078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167078 Ave neighs/atom = 474.65341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 7.6724300589158920261 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 7.6724300589158920261 z final -11.512973270628366507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 7.6724300589158920261 z final -11.512973270628366507 11.512973270628366507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 7.6724300589158920261 z final -11.512973270628366507 11.512973270628366507 xy final 0.010406630881075469575 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 7.6724300589158920261 z final -11.512973270628366507 11.512973270628366507 xy final 0.010406630881075469575 xz final 0.021312653447250015648 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0254871124988254039 6.0254871124988254039 y final -7.6724300589158920261 7.6724300589158920261 z final -11.512973270628366507 11.512973270628366507 xy final 0.010406630881075469575 xz final 0.021312653447250015648 yz final -0.0049260076686320156819 remap Changing box ... triclinic box = (-6.0254871 -7.6705201 -11.510107) to (6.0254871 7.6705201 11.510107) with tilt (0.01040404 0.021307348 -0.0049247814) triclinic box = (-6.0254871 -7.6724301 -11.510107) to (6.0254871 7.6724301 11.510107) with tilt (0.01040404 0.021307348 -0.0049247814) triclinic box = (-6.0254871 -7.6724301 -11.512973) to (6.0254871 7.6724301 11.512973) with tilt (0.01040404 0.021307348 -0.0049247814) triclinic box = (-6.0254871 -7.6724301 -11.512973) to (6.0254871 7.6724301 11.512973) with tilt (0.010406631 0.021307348 -0.0049247814) triclinic box = (-6.0254871 -7.6724301 -11.512973) to (6.0254871 7.6724301 11.512973) with tilt (0.010406631 0.021312653 -0.0049247814) triclinic box = (-6.0254871 -7.6724301 -11.512973) to (6.0254871 7.6724301 11.512973) with tilt (0.010406631 0.021312653 -0.0049260077) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440261 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020544614 estimated relative force accuracy = 6.1869496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.25855348 -2.7411979 -1764.4006 -21850.178 -14770.143 604.68282 492.8754 -221.3927 -63.213525 -1741.328 -21564.449 -14576.997 596.77554 486.4302 -218.4976 Loop time of 8.11e-07 on 1 procs for 0 steps with 352 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166918 ave 166918 max 166918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166918 Ave neighs/atom = 474.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 7.6743400489728772484 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 7.6743400489728772484 z final -11.515839333180176496 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 7.6743400489728772484 z final -11.515839333180176496 11.515839333180176496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 7.6743400489728772484 z final -11.515839333180176496 11.515839333180176496 xy final 0.010409221528543996516 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 7.6743400489728772484 z final -11.515839333180176496 11.515839333180176496 xy final 0.010409221528543996516 xz final 0.021317959061750199612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0269871092905846766 6.0269871092905846766 y final -7.6743400489728772484 7.6743400489728772484 z final -11.515839333180176496 11.515839333180176496 xy final 0.010409221528543996516 xz final 0.021317959061750199612 yz final -0.0049272339588158908796 remap Changing box ... triclinic box = (-6.0269871 -7.6724301 -11.512973) to (6.0269871 7.6724301 11.512973) with tilt (0.010406631 0.021312653 -0.0049260077) triclinic box = (-6.0269871 -7.67434 -11.512973) to (6.0269871 7.67434 11.512973) with tilt (0.010406631 0.021312653 -0.0049260077) triclinic box = (-6.0269871 -7.67434 -11.515839) to (6.0269871 7.67434 11.515839) with tilt (0.010406631 0.021312653 -0.0049260077) triclinic box = (-6.0269871 -7.67434 -11.515839) to (6.0269871 7.67434 11.515839) with tilt (0.010409222 0.021312653 -0.0049260077) triclinic box = (-6.0269871 -7.67434 -11.515839) to (6.0269871 7.67434 11.515839) with tilt (0.010409222 0.021317959 -0.0049260077) triclinic box = (-6.0269871 -7.67434 -11.515839) to (6.0269871 7.67434 11.515839) with tilt (0.010409222 0.021317959 -0.004927234) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439047 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020558336 estimated relative force accuracy = 6.1910818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.27377184 -2.74112 -2813.4829 -22797.079 -15774.239 616.81986 495.29972 -230.15559 -63.211729 -2776.6918 -22498.968 -15567.964 608.75387 488.82282 -227.14591 Loop time of 1.092e-06 on 1 procs for 0 steps with 352 atoms 366.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166784 ave 166784 max 166784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166784 Ave neighs/atom = 473.81818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 7.6762500390298651354 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 7.6762500390298651354 z final -11.518705395731990038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 7.6762500390298651354 z final -11.518705395731990038 11.518705395731990038 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 7.6762500390298651354 z final -11.518705395731990038 11.518705395731990038 xy final 0.010411812176012525191 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 7.6762500390298651354 z final -11.518705395731990038 11.518705395731990038 xy final 0.010411812176012525191 xz final 0.021323264676250387045 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0284871060823448374 6.0284871060823448374 y final -7.6762500390298651354 7.6762500390298651354 z final -11.518705395731990038 11.518705395731990038 xy final 0.010411812176012525191 xz final 0.021323264676250387045 yz final -0.0049284602489997678121 remap Changing box ... triclinic box = (-6.0284871 -7.67434 -11.515839) to (6.0284871 7.67434 11.515839) with tilt (0.010409222 0.021317959 -0.004927234) triclinic box = (-6.0284871 -7.67625 -11.515839) to (6.0284871 7.67625 11.515839) with tilt (0.010409222 0.021317959 -0.004927234) triclinic box = (-6.0284871 -7.67625 -11.518705) to (6.0284871 7.67625 11.518705) with tilt (0.010409222 0.021317959 -0.004927234) triclinic box = (-6.0284871 -7.67625 -11.518705) to (6.0284871 7.67625 11.518705) with tilt (0.010411812 0.021317959 -0.004927234) triclinic box = (-6.0284871 -7.67625 -11.518705) to (6.0284871 7.67625 11.518705) with tilt (0.010411812 0.021323265 -0.004927234) triclinic box = (-6.0284871 -7.67625 -11.518705) to (6.0284871 7.67625 11.518705) with tilt (0.010411812 0.021323265 -0.0049284602) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437833 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020572066 estimated relative force accuracy = 6.1952166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.28898961 -2.7410383 -3860.5521 -23742.015 -16777.143 628.94149 497.81939 -239.24437 -63.209846 -3810.0687 -23431.547 -16557.753 620.71699 491.30953 -236.11583 Loop time of 8.22e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166650 ave 166650 max 166650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166650 Ave neighs/atom = 473.4375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 7.6781600290868503578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 7.6781600290868503578 z final -11.521571458283800027 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 7.6781600290868503578 z final -11.521571458283800027 11.521571458283800027 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 7.6781600290868503578 z final -11.521571458283800027 11.521571458283800027 xy final 0.010414402823481050397 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 7.6781600290868503578 z final -11.521571458283800027 11.521571458283800027 xy final 0.010414402823481050397 xz final 0.021328570290750571009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0299871028741041101 6.0299871028741041101 y final -7.6781600290868503578 7.6781600290868503578 z final -11.521571458283800027 11.521571458283800027 xy final 0.010414402823481050397 xz final 0.021328570290750571009 yz final -0.0049296865391836438772 remap Changing box ... triclinic box = (-6.0299871 -7.67625 -11.518705) to (6.0299871 7.67625 11.518705) with tilt (0.010411812 0.021323265 -0.0049284602) triclinic box = (-6.0299871 -7.67816 -11.518705) to (6.0299871 7.67816 11.518705) with tilt (0.010411812 0.021323265 -0.0049284602) triclinic box = (-6.0299871 -7.67816 -11.521571) to (6.0299871 7.67816 11.521571) with tilt (0.010411812 0.021323265 -0.0049284602) triclinic box = (-6.0299871 -7.67816 -11.521571) to (6.0299871 7.67816 11.521571) with tilt (0.010414403 0.021323265 -0.0049284602) triclinic box = (-6.0299871 -7.67816 -11.521571) to (6.0299871 7.67816 11.521571) with tilt (0.010414403 0.02132857 -0.0049284602) triclinic box = (-6.0299871 -7.67816 -11.521571) to (6.0299871 7.67816 11.521571) with tilt (0.010414403 0.02132857 -0.0049296865) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436619 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020585805 estimated relative force accuracy = 6.1993539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0.30420594 -2.74095 -4904.8986 -24684.453 -17777.646 641.08062 500.26527 -248.13323 -63.207809 -4840.7585 -24361.661 -17545.172 632.69738 493.72344 -244.88846 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 atoms 383.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166512 ave 166512 max 166512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166512 Ave neighs/atom = 473.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 410.29747833023481007 found at scale 1.0009999999999998899 at step number 4 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 -6.0059871542059477534 $(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 -6.0059871542059477534 6.0059871542059477534 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 -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 $(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 -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 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 -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 $(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 -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 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 -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final 0.010372952463984608934 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final 0.010372952463984608934 xz final 0.021243680458747582485 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0059871542059477534 6.0059871542059477534 y final -7.6476001881750619305 7.6476001881750619305 z final -11.475714457454810002 11.475714457454810002 xy final 0.010372952463984608934 xz final 0.021243680458747582485 yz final -0.0049100658962416198969 remap Changing box ... triclinic box = (-6.0059872 -7.67816 -11.521571) to (6.0059872 7.67816 11.521571) with tilt (0.010414403 0.02132857 -0.0049296865) triclinic box = (-6.0059872 -7.6476002 -11.521571) to (6.0059872 7.6476002 11.521571) with tilt (0.010414403 0.02132857 -0.0049296865) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010414403 0.02132857 -0.0049296865) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010372952 0.02132857 -0.0049296865) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010372952 0.02124368 -0.0049296865) triclinic box = (-6.0059872 -7.6476002 -11.475714) to (6.0059872 7.6476002 11.475714) with tilt (0.010372952 0.02124368 -0.0049100659) # 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) = 0.29456048 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020367 estimated relative force accuracy = 6.1334616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2363 0 -2.7416882 12096.583 -9325.7784 -1523.6029 445.27007 459.38223 -103.28863 -63.224832 11938.399 -9203.8276 -1503.6792 439.44739 453.37501 -101.93795 2421 0 -2.7421054 63.079435 -58.099281 -11.005092 60.137706 284.54577 -9.8027045 -63.234453 62.254562 -57.339532 -10.861181 59.351301 280.82484 -9.6745171 Loop time of 0.694108 on 1 procs for 58 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2248318160906 -63.234452738784 -63.234452738784 Force two-norm initial, final = 931.98814 10.854985 Force max component initial, final = 734.0896 9.0513466 Final line search alpha, max atom move = 2.1578281e-08 1.953125e-07 Iterations, force evaluations = 58 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28342 | 0.28342 | 0.28342 | 0.0 | 40.83 Bond | 0.0044512 | 0.0044512 | 0.0044512 | 0.0 | 0.64 Kspace | 0.14226 | 0.14226 | 0.14226 | 0.0 | 20.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021006 | 0.0021006 | 0.0021006 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001647 | 0.0001647 | 0.0001647 | 0.0 | 0.02 Other | | 0.2617 | | | 37.71 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168578 ave 168578 max 168578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168578 Ave neighs/atom = 478.91477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455832 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020372495 estimated relative force accuracy = 6.1351163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2421 0.29333729 -2.7421054 61.624674 -59.711169 -11.520276 59.72896 284.7407 -9.5578677 -63.234453 60.818824 -58.930342 -11.369629 58.9479 281.01723 -9.432882 2511 0.0020928344 -2.7424175 11498.833 -2985.188 2692.8152 490.25443 418.6012 -53.035714 -63.24165 11348.466 -2946.1515 2657.6019 483.8435 413.12726 -52.34218 Loop time of 0.455763 on 1 procs for 90 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2344527442611 -63.2416536570351 -63.2416502508343 Force two-norm initial, final = 80.869972 0.22841769 Force max component initial, final = 6.7645186 0.048261908 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 90 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29947 | 0.29947 | 0.29947 | 0.0 | 65.71 Bond | 0.0040601 | 0.0040601 | 0.0040601 | 0.0 | 0.89 Kspace | 0.14917 | 0.14917 | 0.14917 | 0.0 | 32.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008827 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168524 ave 168524 max 168524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168524 Ave neighs/atom = 478.76136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 6 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.0379464189137594943 variable xhi_orig string $(xhi) variable xhi_orig string 6.0379464189137594943 variable ylo_orig string $(ylo) variable ylo_orig string -7.6127352604084030929 variable yhi_orig string $(yhi) variable yhi_orig string 7.6127352604084030929 variable zlo_orig string $(zlo) variable zlo_orig string -11.46549410878292008 variable zhi_orig string $(zhi) variable zhi_orig string 11.46549410878292008 variable xy_orig string $(xy) variable xy_orig string 0.014020460165684622486 variable xz_orig string $(xz) variable xz_orig string 0.026274411495839703617 variable yz_orig string $(yz) variable yz_orig string -0.0056427332025607455576 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 -6.0077566868191905058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 7.5746715841063609886 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 7.5746715841063609886 z final -11.408166638239006119 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 7.5746715841063609886 z final -11.408166638239006119 11.408166638239006119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 7.5746715841063609886 z final -11.408166638239006119 11.408166638239006119 xy final 0.013950357864856198845 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 7.5746715841063609886 z final -11.408166638239006119 11.408166638239006119 xy final 0.013950357864856198845 xz final 0.026143039438360504007 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0077566868191905058 6.0077566868191905058 y final -7.5746715841063609886 7.5746715841063609886 z final -11.408166638239006119 11.408166638239006119 xy final 0.013950357864856198845 xz final 0.026143039438360504007 yz final -0.0056145195365479416 remap Changing box ... triclinic box = (-6.0077567 -7.6127353 -11.465494) to (6.0077567 7.6127353 11.465494) with tilt (0.01402046 0.026274411 -0.0056427332) triclinic box = (-6.0077567 -7.5746716 -11.465494) to (6.0077567 7.5746716 11.465494) with tilt (0.01402046 0.026274411 -0.0056427332) triclinic box = (-6.0077567 -7.5746716 -11.408167) to (6.0077567 7.5746716 11.408167) with tilt (0.01402046 0.026274411 -0.0056427332) triclinic box = (-6.0077567 -7.5746716 -11.408167) to (6.0077567 7.5746716 11.408167) with tilt (0.013950358 0.026274411 -0.0056427332) triclinic box = (-6.0077567 -7.5746716 -11.408167) to (6.0077567 7.5746716 11.408167) with tilt (0.013950358 0.026143039 -0.0056427332) triclinic box = (-6.0077567 -7.5746716 -11.408167) to (6.0077567 7.5746716 11.408167) with tilt (0.013950358 0.026143039 -0.0056145195) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29480163 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020101724 estimated relative force accuracy = 6.0535745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.30435897 -2.7408882 33667.977 16959.173 23918.947 249.06691 369.78964 133.62104 -63.206384 33227.71 16737.402 23606.165 245.80993 364.954 131.87372 Loop time of 7.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171056 ave 171056 max 171056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171056 Ave neighs/atom = 485.95455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24523.759063514749869 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 -6.0092661734239189997 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 7.5765747679214632271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 7.5765747679214632271 z final -11.411033011766200218 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 7.5765747679214632271 z final -11.411033011766200218 11.411033011766200218 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 7.5765747679214632271 z final -11.411033011766200218 11.411033011766200218 xy final 0.013953862979897620547 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 7.5765747679214632271 z final -11.411033011766200218 11.411033011766200218 xy final 0.013953862979897620547 xz final 0.026149608041234465028 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0092661734239189997 6.0092661734239189997 y final -7.5765747679214632271 7.5765747679214632271 z final -11.411033011766200218 11.411033011766200218 xy final 0.013953862979897620547 xz final 0.026149608041234465028 yz final -0.005615930219848581928 remap Changing box ... triclinic box = (-6.0092662 -7.5746716 -11.408167) to (6.0092662 7.5746716 11.408167) with tilt (0.013950358 0.026143039 -0.0056145195) triclinic box = (-6.0092662 -7.5765748 -11.408167) to (6.0092662 7.5765748 11.408167) with tilt (0.013950358 0.026143039 -0.0056145195) triclinic box = (-6.0092662 -7.5765748 -11.411033) to (6.0092662 7.5765748 11.411033) with tilt (0.013950358 0.026143039 -0.0056145195) triclinic box = (-6.0092662 -7.5765748 -11.411033) to (6.0092662 7.5765748 11.411033) with tilt (0.013953863 0.026143039 -0.0056145195) triclinic box = (-6.0092662 -7.5765748 -11.411033) to (6.0092662 7.5765748 11.411033) with tilt (0.013953863 0.026149608 -0.0056145195) triclinic box = (-6.0092662 -7.5765748 -11.411033) to (6.0092662 7.5765748 11.411033) with tilt (0.013953863 0.026149608 -0.0056159302) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29478946 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020115183 estimated relative force accuracy = 6.0576275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.28915171 -2.7410199 32534.378 15937.99 22836.057 261.11564 372.14969 124.21079 -63.20942 32108.935 15729.573 22537.436 257.7011 367.28319 122.58651 Loop time of 5.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170922 ave 170922 max 170922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170922 Ave neighs/atom = 485.57386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23458.647904341141839 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 -6.0107756600286474935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 7.5784779517365654655 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 7.5784779517365654655 z final -11.41389938529339787 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 7.5784779517365654655 z final -11.41389938529339787 11.41389938529339787 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 7.5784779517365654655 z final -11.41389938529339787 11.41389938529339787 xy final 0.01395736809493904225 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 7.5784779517365654655 z final -11.41389938529339787 11.41389938529339787 xy final 0.01395736809493904225 xz final 0.026156176644108426049 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0107756600286474935 6.0107756600286474935 y final -7.5784779517365654655 7.5784779517365654655 z final -11.41389938529339787 11.41389938529339787 xy final 0.01395736809493904225 xz final 0.026156176644108426049 yz final -0.005617340903149222256 remap Changing box ... triclinic box = (-6.0107757 -7.5765748 -11.411033) to (6.0107757 7.5765748 11.411033) with tilt (0.013953863 0.026149608 -0.0056159302) triclinic box = (-6.0107757 -7.578478 -11.411033) to (6.0107757 7.578478 11.411033) with tilt (0.013953863 0.026149608 -0.0056159302) triclinic box = (-6.0107757 -7.578478 -11.413899) to (6.0107757 7.578478 11.413899) with tilt (0.013953863 0.026149608 -0.0056159302) triclinic box = (-6.0107757 -7.578478 -11.413899) to (6.0107757 7.578478 11.413899) with tilt (0.013957368 0.026149608 -0.0056159302) triclinic box = (-6.0107757 -7.578478 -11.413899) to (6.0107757 7.578478 11.413899) with tilt (0.013957368 0.026156177 -0.0056159302) triclinic box = (-6.0107757 -7.578478 -11.413899) to (6.0107757 7.578478 11.413899) with tilt (0.013957368 0.026156177 -0.0056173409) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29477729 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020128649 estimated relative force accuracy = 6.061683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.27394608 -2.7411468 31403.478 14919.344 21754.721 273.38692 374.75178 114.67361 -63.212347 30992.823 14724.248 21470.24 269.81191 369.85125 113.17406 Loop time of 6.72e-07 on 1 procs for 0 steps with 352 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170784 ave 170784 max 170784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170784 Ave neighs/atom = 485.18182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22395.770528321645543 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 -6.0122851466333759873 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 7.580381135551667704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 7.580381135551667704 z final -11.416765758820593746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 7.580381135551667704 z final -11.416765758820593746 11.416765758820593746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 7.580381135551667704 z final -11.416765758820593746 11.416765758820593746 xy final 0.013960873209980463952 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 7.580381135551667704 z final -11.416765758820593746 11.416765758820593746 xy final 0.013960873209980463952 xz final 0.026162745246982387071 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0122851466333759873 6.0122851466333759873 y final -7.580381135551667704 7.580381135551667704 z final -11.416765758820593746 11.416765758820593746 xy final 0.013960873209980463952 xz final 0.026162745246982387071 yz final -0.0056187515864498625839 remap Changing box ... triclinic box = (-6.0122851 -7.578478 -11.413899) to (6.0122851 7.578478 11.413899) with tilt (0.013957368 0.026156177 -0.0056173409) triclinic box = (-6.0122851 -7.5803811 -11.413899) to (6.0122851 7.5803811 11.413899) with tilt (0.013957368 0.026156177 -0.0056173409) triclinic box = (-6.0122851 -7.5803811 -11.416766) to (6.0122851 7.5803811 11.416766) with tilt (0.013957368 0.026156177 -0.0056173409) triclinic box = (-6.0122851 -7.5803811 -11.416766) to (6.0122851 7.5803811 11.416766) with tilt (0.013960873 0.026156177 -0.0056173409) triclinic box = (-6.0122851 -7.5803811 -11.416766) to (6.0122851 7.5803811 11.416766) with tilt (0.013960873 0.026162745 -0.0056173409) triclinic box = (-6.0122851 -7.5803811 -11.416766) to (6.0122851 7.5803811 11.416766) with tilt (0.013960873 0.026162745 -0.0056187516) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29476512 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020142125 estimated relative force accuracy = 6.065741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.25874202 -2.7412674 30275.41 13903.14 20676.017 285.57351 377.22427 105.29488 -63.215128 29879.506 13721.332 20405.642 281.83914 372.29141 103.91797 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170662 ave 170662 max 170662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170662 Ave neighs/atom = 484.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21335.493599162760802 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 -6.0137946332381044812 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 7.5822843193667690542 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 7.5822843193667690542 z final -11.419632132347787845 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 7.5822843193667690542 z final -11.419632132347787845 11.419632132347787845 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 7.5822843193667690542 z final -11.419632132347787845 11.419632132347787845 xy final 0.01396437832502188392 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 7.5822843193667690542 z final -11.419632132347787845 11.419632132347787845 xy final 0.01396437832502188392 xz final 0.026169313849856344623 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0137946332381044812 6.0137946332381044812 y final -7.5822843193667690542 7.5822843193667690542 z final -11.419632132347787845 11.419632132347787845 xy final 0.01396437832502188392 xz final 0.026169313849856344623 yz final -0.0056201622697505029119 remap Changing box ... triclinic box = (-6.0137946 -7.5803811 -11.416766) to (6.0137946 7.5803811 11.416766) with tilt (0.013960873 0.026162745 -0.0056187516) triclinic box = (-6.0137946 -7.5822843 -11.416766) to (6.0137946 7.5822843 11.416766) with tilt (0.013960873 0.026162745 -0.0056187516) triclinic box = (-6.0137946 -7.5822843 -11.419632) to (6.0137946 7.5822843 11.419632) with tilt (0.013960873 0.026162745 -0.0056187516) triclinic box = (-6.0137946 -7.5822843 -11.419632) to (6.0137946 7.5822843 11.419632) with tilt (0.013964378 0.026162745 -0.0056187516) triclinic box = (-6.0137946 -7.5822843 -11.419632) to (6.0137946 7.5822843 11.419632) with tilt (0.013964378 0.026169314 -0.0056187516) triclinic box = (-6.0137946 -7.5822843 -11.419632) to (6.0137946 7.5822843 11.419632) with tilt (0.013964378 0.026169314 -0.0056201623) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29475295 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020155608 estimated relative force accuracy = 6.0698016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.24353827 -2.7413811 29150.024 12889.555 19600.41 297.71951 379.53664 95.952174 -63.217751 28768.837 12721.002 19344.101 293.82631 374.57354 94.697433 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170508 ave 170508 max 170508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170508 Ave neighs/atom = 484.39773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20277.979867339719931 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 -6.015304119842832975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 7.5841875031818712927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 7.5841875031818712927 z final -11.422498505874983721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 7.5841875031818712927 z final -11.422498505874983721 11.422498505874983721 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 7.5841875031818712927 z final -11.422498505874983721 11.422498505874983721 xy final 0.013967883440063303888 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 7.5841875031818712927 z final -11.422498505874983721 11.422498505874983721 xy final 0.013967883440063303888 xz final 0.026175882452730305644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.015304119842832975 6.015304119842832975 y final -7.5841875031818712927 7.5841875031818712927 z final -11.422498505874983721 11.422498505874983721 xy final 0.013967883440063303888 xz final 0.026175882452730305644 yz final -0.0056215729530511423725 remap Changing box ... triclinic box = (-6.0153041 -7.5822843 -11.419632) to (6.0153041 7.5822843 11.419632) with tilt (0.013964378 0.026169314 -0.0056201623) triclinic box = (-6.0153041 -7.5841875 -11.419632) to (6.0153041 7.5841875 11.419632) with tilt (0.013964378 0.026169314 -0.0056201623) triclinic box = (-6.0153041 -7.5841875 -11.422499) to (6.0153041 7.5841875 11.422499) with tilt (0.013964378 0.026169314 -0.0056201623) triclinic box = (-6.0153041 -7.5841875 -11.422499) to (6.0153041 7.5841875 11.422499) with tilt (0.013967883 0.026169314 -0.0056201623) triclinic box = (-6.0153041 -7.5841875 -11.422499) to (6.0153041 7.5841875 11.422499) with tilt (0.013967883 0.026175882 -0.0056201623) triclinic box = (-6.0153041 -7.5841875 -11.422499) to (6.0153041 7.5841875 11.422499) with tilt (0.013967883 0.026175882 -0.005621573) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29474078 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000201691 estimated relative force accuracy = 6.0738647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.22833597 -2.7414912 28027.074 11878.495 18525.596 309.88818 382.05422 86.505824 -63.220289 27660.571 11723.163 18283.342 305.83585 377.0582 85.37461 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170350 ave 170350 max 170350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170350 Ave neighs/atom = 483.94886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19222.358635554253851 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 -6.0168136064475614688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 7.5860906869969744193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 7.5860906869969744193 z final -11.425364879402179596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 7.5860906869969744193 z final -11.425364879402179596 11.425364879402179596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 7.5860906869969744193 z final -11.425364879402179596 11.425364879402179596 xy final 0.013971388555104727325 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 7.5860906869969744193 z final -11.425364879402179596 11.425364879402179596 xy final 0.013971388555104727325 xz final 0.026182451055604266665 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0168136064475614688 6.0168136064475614688 y final -7.5860906869969744193 7.5860906869969744193 z final -11.425364879402179596 11.425364879402179596 xy final 0.013971388555104727325 xz final 0.026182451055604266665 yz final -0.0056229836363517835679 remap Changing box ... triclinic box = (-6.0168136 -7.5841875 -11.422499) to (6.0168136 7.5841875 11.422499) with tilt (0.013967883 0.026175882 -0.005621573) triclinic box = (-6.0168136 -7.5860907 -11.422499) to (6.0168136 7.5860907 11.422499) with tilt (0.013967883 0.026175882 -0.005621573) triclinic box = (-6.0168136 -7.5860907 -11.425365) to (6.0168136 7.5860907 11.425365) with tilt (0.013967883 0.026175882 -0.005621573) triclinic box = (-6.0168136 -7.5860907 -11.425365) to (6.0168136 7.5860907 11.425365) with tilt (0.013971389 0.026175882 -0.005621573) triclinic box = (-6.0168136 -7.5860907 -11.425365) to (6.0168136 7.5860907 11.425365) with tilt (0.013971389 0.026182451 -0.005621573) triclinic box = (-6.0168136 -7.5860907 -11.425365) to (6.0168136 7.5860907 11.425365) with tilt (0.013971389 0.026182451 -0.0056229836) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29472861 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020182601 estimated relative force accuracy = 6.0779303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.21313384 -2.7415943 26906.874 10870.004 17453.881 322.056 384.76393 77.11985 -63.222668 26555.02 10727.86 17225.641 317.84456 379.73248 76.111374 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170238 ave 170238 max 170238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170238 Ave neighs/atom = 483.63068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18169.506946642075491 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 -6.0183230930522899627 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 7.5879938708120757695 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 7.5879938708120757695 z final -11.428231252929375472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 7.5879938708120757695 z final -11.428231252929375472 11.428231252929375472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 7.5879938708120757695 z final -11.428231252929375472 11.428231252929375472 xy final 0.013974893670146147293 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 7.5879938708120757695 z final -11.428231252929375472 11.428231252929375472 xy final 0.013974893670146147293 xz final 0.026189019658478224217 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0183230930522899627 6.0183230930522899627 y final -7.5879938708120757695 7.5879938708120757695 z final -11.428231252929375472 11.428231252929375472 xy final 0.013974893670146147293 xz final 0.026189019658478224217 yz final -0.0056243943196524230285 remap Changing box ... triclinic box = (-6.0183231 -7.5860907 -11.425365) to (6.0183231 7.5860907 11.425365) with tilt (0.013971389 0.026182451 -0.0056229836) triclinic box = (-6.0183231 -7.5879939 -11.425365) to (6.0183231 7.5879939 11.425365) with tilt (0.013971389 0.026182451 -0.0056229836) triclinic box = (-6.0183231 -7.5879939 -11.428231) to (6.0183231 7.5879939 11.428231) with tilt (0.013971389 0.026182451 -0.0056229836) triclinic box = (-6.0183231 -7.5879939 -11.428231) to (6.0183231 7.5879939 11.428231) with tilt (0.013974894 0.026182451 -0.0056229836) triclinic box = (-6.0183231 -7.5879939 -11.428231) to (6.0183231 7.5879939 11.428231) with tilt (0.013974894 0.02618902 -0.0056229836) triclinic box = (-6.0183231 -7.5879939 -11.428231) to (6.0183231 7.5879939 11.428231) with tilt (0.013974894 0.02618902 -0.0056243943) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29471644 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002019611 estimated relative force accuracy = 6.0819985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.19793363 -2.7416919 25789.432 9864.2059 16384.011 334.19715 387.08148 67.659382 -63.224918 25452.191 9735.2143 16169.762 329.82695 382.01972 66.774618 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170132 ave 170132 max 170132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170132 Ave neighs/atom = 483.32955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17119.05564338541808 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 -6.0198325796570184565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 7.589897054627178008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 7.589897054627178008 z final -11.431097626456571348 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 7.589897054627178008 z final -11.431097626456571348 11.431097626456571348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 7.589897054627178008 z final -11.431097626456571348 11.431097626456571348 xy final 0.013978398785187568995 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 7.589897054627178008 z final -11.431097626456571348 11.431097626456571348 xy final 0.013978398785187568995 xz final 0.026195588261352185239 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0198325796570184565 6.0198325796570184565 y final -7.589897054627178008 7.589897054627178008 z final -11.431097626456571348 11.431097626456571348 xy final 0.013978398785187568995 xz final 0.026195588261352185239 yz final -0.0056258050029530633565 remap Changing box ... triclinic box = (-6.0198326 -7.5879939 -11.428231) to (6.0198326 7.5879939 11.428231) with tilt (0.013974894 0.02618902 -0.0056243943) triclinic box = (-6.0198326 -7.5898971 -11.428231) to (6.0198326 7.5898971 11.428231) with tilt (0.013974894 0.02618902 -0.0056243943) triclinic box = (-6.0198326 -7.5898971 -11.431098) to (6.0198326 7.5898971 11.431098) with tilt (0.013974894 0.02618902 -0.0056243943) triclinic box = (-6.0198326 -7.5898971 -11.431098) to (6.0198326 7.5898971 11.431098) with tilt (0.013978399 0.02618902 -0.0056243943) triclinic box = (-6.0198326 -7.5898971 -11.431098) to (6.0198326 7.5898971 11.431098) with tilt (0.013978399 0.026195588 -0.0056243943) triclinic box = (-6.0198326 -7.5898971 -11.431098) to (6.0198326 7.5898971 11.431098) with tilt (0.013978399 0.026195588 -0.005625805) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29470428 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020209627 estimated relative force accuracy = 6.0860692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.18273438 -2.7417837 24674.503 8860.794 15316.497 346.23904 389.62329 58.411067 -63.227034 24351.841 8744.9238 15116.207 341.71137 384.52829 57.647241 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169988 ave 169988 max 169988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169988 Ave neighs/atom = 482.92045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16070.990711923992421 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 -6.0213420662617460621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 7.5918002384422793583 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 7.5918002384422793583 z final -11.433963999983767224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 7.5918002384422793583 z final -11.433963999983767224 11.433963999983767224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 7.5918002384422793583 z final -11.433963999983767224 11.433963999983767224 xy final 0.013981903900228988963 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 7.5918002384422793583 z final -11.433963999983767224 11.433963999983767224 xy final 0.013981903900228988963 xz final 0.026202156864226142791 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0213420662617460621 6.0213420662617460621 y final -7.5918002384422793583 7.5918002384422793583 z final -11.433963999983767224 11.433963999983767224 xy final 0.013981903900228988963 xz final 0.026202156864226142791 yz final -0.0056272156862537036845 remap Changing box ... triclinic box = (-6.0213421 -7.5898971 -11.431098) to (6.0213421 7.5898971 11.431098) with tilt (0.013978399 0.026195588 -0.005625805) triclinic box = (-6.0213421 -7.5918002 -11.431098) to (6.0213421 7.5918002 11.431098) with tilt (0.013978399 0.026195588 -0.005625805) triclinic box = (-6.0213421 -7.5918002 -11.433964) to (6.0213421 7.5918002 11.433964) with tilt (0.013978399 0.026195588 -0.005625805) triclinic box = (-6.0213421 -7.5918002 -11.433964) to (6.0213421 7.5918002 11.433964) with tilt (0.013981904 0.026195588 -0.005625805) triclinic box = (-6.0213421 -7.5918002 -11.433964) to (6.0213421 7.5918002 11.433964) with tilt (0.013981904 0.026202157 -0.005625805) triclinic box = (-6.0213421 -7.5918002 -11.433964) to (6.0213421 7.5918002 11.433964) with tilt (0.013981904 0.026202157 -0.0056272157) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29469211 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020223153 estimated relative force accuracy = 6.0901425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.16753544 -2.7418696 23562.192 7860.235 14251.138 358.5052 392.04156 49.077305 -63.229015 23254.076 7757.4488 14064.779 353.81712 386.91494 48.435535 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169852 ave 169852 max 169852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169852 Ave neighs/atom = 482.53409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15025.434619504556395 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 -6.0228515528664754441 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 7.5937034222573824849 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 7.5937034222573824849 z final -11.436830373510963099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 7.5937034222573824849 z final -11.436830373510963099 11.436830373510963099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 7.5937034222573824849 z final -11.436830373510963099 11.436830373510963099 xy final 0.0139854090152704124 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 7.5937034222573824849 z final -11.436830373510963099 11.436830373510963099 xy final 0.0139854090152704124 xz final 0.026208725467100107281 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0228515528664754441 6.0228515528664754441 y final -7.5937034222573824849 7.5937034222573824849 z final -11.436830373510963099 11.436830373510963099 xy final 0.0139854090152704124 xz final 0.026208725467100107281 yz final -0.0056286263695543440125 remap Changing box ... triclinic box = (-6.0228516 -7.5918002 -11.433964) to (6.0228516 7.5918002 11.433964) with tilt (0.013981904 0.026202157 -0.0056272157) triclinic box = (-6.0228516 -7.5937034 -11.433964) to (6.0228516 7.5937034 11.433964) with tilt (0.013981904 0.026202157 -0.0056272157) triclinic box = (-6.0228516 -7.5937034 -11.43683) to (6.0228516 7.5937034 11.43683) with tilt (0.013981904 0.026202157 -0.0056272157) triclinic box = (-6.0228516 -7.5937034 -11.43683) to (6.0228516 7.5937034 11.43683) with tilt (0.013985409 0.026202157 -0.0056272157) triclinic box = (-6.0228516 -7.5937034 -11.43683) to (6.0228516 7.5937034 11.43683) with tilt (0.013985409 0.026208725 -0.0056272157) triclinic box = (-6.0228516 -7.5937034 -11.43683) to (6.0228516 7.5937034 11.43683) with tilt (0.013985409 0.026208725 -0.0056286264) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29467995 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020236688 estimated relative force accuracy = 6.0942183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.15233769 -2.7419492 22452.483 6861.8441 13188.834 370.51548 394.10406 39.934633 -63.230851 22158.878 6772.1136 13016.367 365.67035 388.95046 39.412419 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169712 ave 169712 max 169712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169712 Ave neighs/atom = 482.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13982.452930029778145 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 -6.024361039471203938 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 7.5956066060724847233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 7.5956066060724847233 z final -11.439696747038158975 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 7.5956066060724847233 z final -11.439696747038158975 11.439696747038158975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 7.5956066060724847233 z final -11.439696747038158975 11.439696747038158975 xy final 0.013988914130311832368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 7.5956066060724847233 z final -11.439696747038158975 11.439696747038158975 xy final 0.013988914130311832368 xz final 0.026215294069974064833 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.024361039471203938 6.024361039471203938 y final -7.5956066060724847233 7.5956066060724847233 z final -11.439696747038158975 11.439696747038158975 xy final 0.013988914130311832368 xz final 0.026215294069974064833 yz final -0.0056300370528549843405 remap Changing box ... triclinic box = (-6.024361 -7.5937034 -11.43683) to (6.024361 7.5937034 11.43683) with tilt (0.013985409 0.026208725 -0.0056286264) triclinic box = (-6.024361 -7.5956066 -11.43683) to (6.024361 7.5956066 11.43683) with tilt (0.013985409 0.026208725 -0.0056286264) triclinic box = (-6.024361 -7.5956066 -11.439697) to (6.024361 7.5956066 11.439697) with tilt (0.013985409 0.026208725 -0.0056286264) triclinic box = (-6.024361 -7.5956066 -11.439697) to (6.024361 7.5956066 11.439697) with tilt (0.013988914 0.026208725 -0.0056286264) triclinic box = (-6.024361 -7.5956066 -11.439697) to (6.024361 7.5956066 11.439697) with tilt (0.013988914 0.026215294 -0.0056286264) triclinic box = (-6.024361 -7.5956066 -11.439697) to (6.024361 7.5956066 11.439697) with tilt (0.013988914 0.026215294 -0.0056300371) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29466778 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002025023 estimated relative force accuracy = 6.0982967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.13714137 -2.7420232 21345.236 5866.0425 12128.534 382.52711 396.43891 30.55231 -63.232557 21066.11 5789.3338 11969.932 377.5249 391.25478 30.152786 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169576 ave 169576 max 169576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169576 Ave neighs/atom = 481.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12941.791947367812099 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 -6.0258705260759315436 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 7.5975097898875860736 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 7.5975097898875860736 z final -11.442563120565354851 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 7.5975097898875860736 z final -11.442563120565354851 11.442563120565354851 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 7.5975097898875860736 z final -11.442563120565354851 11.442563120565354851 xy final 0.01399241924535325407 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 7.5975097898875860736 z final -11.442563120565354851 11.442563120565354851 xy final 0.01399241924535325407 xz final 0.026221862672848025855 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0258705260759315436 6.0258705260759315436 y final -7.5975097898875860736 7.5975097898875860736 z final -11.442563120565354851 11.442563120565354851 xy final 0.01399241924535325407 xz final 0.026221862672848025855 yz final -0.0056314477361556238011 remap Changing box ... triclinic box = (-6.0258705 -7.5956066 -11.439697) to (6.0258705 7.5956066 11.439697) with tilt (0.013988914 0.026215294 -0.0056300371) triclinic box = (-6.0258705 -7.5975098 -11.439697) to (6.0258705 7.5975098 11.439697) with tilt (0.013988914 0.026215294 -0.0056300371) triclinic box = (-6.0258705 -7.5975098 -11.442563) to (6.0258705 7.5975098 11.442563) with tilt (0.013988914 0.026215294 -0.0056300371) triclinic box = (-6.0258705 -7.5975098 -11.442563) to (6.0258705 7.5975098 11.442563) with tilt (0.013992419 0.026215294 -0.0056300371) triclinic box = (-6.0258705 -7.5975098 -11.442563) to (6.0258705 7.5975098 11.442563) with tilt (0.013992419 0.026221863 -0.0056300371) triclinic box = (-6.0258705 -7.5975098 -11.442563) to (6.0258705 7.5975098 11.442563) with tilt (0.013992419 0.026221863 -0.0056314477) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465562 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020263781 estimated relative force accuracy = 6.1023776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.12194601 -2.7420906 20240.618 4872.7736 11071.17 394.46261 398.99344 21.184541 -63.234111 19975.937 4809.0537 10926.395 389.30433 393.77591 20.907516 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169436 ave 169436 max 169436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169436 Ave neighs/atom = 481.35227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11903.795174370727182 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 -6.0273800126806600375 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 7.599412973702688312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 7.599412973702688312 z final -11.44542949409254895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 7.599412973702688312 z final -11.44542949409254895 11.44542949409254895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 7.599412973702688312 z final -11.44542949409254895 11.44542949409254895 xy final 0.013995924360394674038 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 7.599412973702688312 z final -11.44542949409254895 11.44542949409254895 xy final 0.013995924360394674038 xz final 0.026228431275721983407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0273800126806600375 6.0273800126806600375 y final -7.599412973702688312 7.599412973702688312 z final -11.44542949409254895 11.44542949409254895 xy final 0.013995924360394674038 xz final 0.026228431275721983407 yz final -0.0056328584194562641291 remap Changing box ... triclinic box = (-6.02738 -7.5975098 -11.442563) to (6.02738 7.5975098 11.442563) with tilt (0.013992419 0.026221863 -0.0056314477) triclinic box = (-6.02738 -7.599413 -11.442563) to (6.02738 7.599413 11.442563) with tilt (0.013992419 0.026221863 -0.0056314477) triclinic box = (-6.02738 -7.599413 -11.445429) to (6.02738 7.599413 11.445429) with tilt (0.013992419 0.026221863 -0.0056314477) triclinic box = (-6.02738 -7.599413 -11.445429) to (6.02738 7.599413 11.445429) with tilt (0.013995924 0.026221863 -0.0056314477) triclinic box = (-6.02738 -7.599413 -11.445429) to (6.02738 7.599413 11.445429) with tilt (0.013995924 0.026228431 -0.0056314477) triclinic box = (-6.02738 -7.599413 -11.445429) to (6.02738 7.599413 11.445429) with tilt (0.013995924 0.026228431 -0.0056328584) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464345 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020277341 estimated relative force accuracy = 6.106461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.10675094 -2.7421502 19139.262 3882.1594 10016.713 406.39315 401.68468 11.576744 -63.235486 18888.983 3831.3934 9885.727 401.07886 396.43196 11.425358 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169348 ave 169348 max 169348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169348 Ave neighs/atom = 481.10227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10868.701268074864856 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 -6.0288894992853894195 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 7.6013161575177905505 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 7.6013161575177905505 z final -11.448295867619746602 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 7.6013161575177905505 z final -11.448295867619746602 11.448295867619746602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 7.6013161575177905505 z final -11.448295867619746602 11.448295867619746602 xy final 0.013999429475436095741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 7.6013161575177905505 z final -11.448295867619746602 11.448295867619746602 xy final 0.013999429475436095741 xz final 0.026234999878595944428 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0288894992853894195 6.0288894992853894195 y final -7.6013161575177905505 7.6013161575177905505 z final -11.448295867619746602 11.448295867619746602 xy final 0.013999429475436095741 xz final 0.026234999878595944428 yz final -0.0056342691027569044571 remap Changing box ... triclinic box = (-6.0288895 -7.599413 -11.445429) to (6.0288895 7.599413 11.445429) with tilt (0.013995924 0.026228431 -0.0056328584) triclinic box = (-6.0288895 -7.6013162 -11.445429) to (6.0288895 7.6013162 11.445429) with tilt (0.013995924 0.026228431 -0.0056328584) triclinic box = (-6.0288895 -7.6013162 -11.448296) to (6.0288895 7.6013162 11.448296) with tilt (0.013995924 0.026228431 -0.0056328584) triclinic box = (-6.0288895 -7.6013162 -11.448296) to (6.0288895 7.6013162 11.448296) with tilt (0.013999429 0.026228431 -0.0056328584) triclinic box = (-6.0288895 -7.6013162 -11.448296) to (6.0288895 7.6013162 11.448296) with tilt (0.013999429 0.026235 -0.0056328584) triclinic box = (-6.0288895 -7.6013162 -11.448296) to (6.0288895 7.6013162 11.448296) with tilt (0.013999429 0.026235 -0.0056342691) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463129 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020290909 estimated relative force accuracy = 6.110547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.091557262 -2.7422074 18039.958 2893.7017 8962.7069 418.45401 404.07757 2.3035197 -63.236805 17804.054 2855.8615 8845.504 412.982 398.79355 2.2733972 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169226 ave 169226 max 169226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169226 Ave neighs/atom = 480.75568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9835.1399597087456641 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 -6.0303989858901170251 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 7.6032193413328927889 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 7.6032193413328927889 z final -11.451162241146942478 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 7.6032193413328927889 z final -11.451162241146942478 11.451162241146942478 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 7.6032193413328927889 z final -11.451162241146942478 11.451162241146942478 xy final 0.014002934590477517443 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 7.6032193413328927889 z final -11.451162241146942478 11.451162241146942478 xy final 0.014002934590477517443 xz final 0.026241568481469905449 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0303989858901170251 6.0303989858901170251 y final -7.6032193413328927889 7.6032193413328927889 z final -11.451162241146942478 11.451162241146942478 xy final 0.014002934590477517443 xz final 0.026241568481469905449 yz final -0.005635679786057544785 remap Changing box ... triclinic box = (-6.030399 -7.6013162 -11.448296) to (6.030399 7.6013162 11.448296) with tilt (0.013999429 0.026235 -0.0056342691) triclinic box = (-6.030399 -7.6032193 -11.448296) to (6.030399 7.6032193 11.448296) with tilt (0.013999429 0.026235 -0.0056342691) triclinic box = (-6.030399 -7.6032193 -11.451162) to (6.030399 7.6032193 11.451162) with tilt (0.013999429 0.026235 -0.0056342691) triclinic box = (-6.030399 -7.6032193 -11.451162) to (6.030399 7.6032193 11.451162) with tilt (0.014002935 0.026235 -0.0056342691) triclinic box = (-6.030399 -7.6032193 -11.451162) to (6.030399 7.6032193 11.451162) with tilt (0.014002935 0.026241568 -0.0056342691) triclinic box = (-6.030399 -7.6032193 -11.451162) to (6.030399 7.6032193 11.451162) with tilt (0.014002935 0.026241568 -0.0056356798) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461913 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020304486 estimated relative force accuracy = 6.1146355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.076364785 -2.7422567 16943.431 1907.8801 7912.0283 430.60876 406.89113 -7.1699659 -63.237942 16721.866 1882.9312 7808.5648 424.9778 401.57032 -7.0762062 Loop time of 7.31e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169104 ave 169104 max 169104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169104 Ave neighs/atom = 480.40909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8804.4539814720719733 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 -6.031908472494845519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 7.6051225251479950273 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 7.6051225251479950273 z final -11.454028614674136577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 7.6051225251479950273 z final -11.454028614674136577 11.454028614674136577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 7.6051225251479950273 z final -11.454028614674136577 11.454028614674136577 xy final 0.014006439705518937411 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 7.6051225251479950273 z final -11.454028614674136577 11.454028614674136577 xy final 0.014006439705518937411 xz final 0.026248137084343863001 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.031908472494845519 6.031908472494845519 y final -7.6051225251479950273 7.6051225251479950273 z final -11.454028614674136577 11.454028614674136577 xy final 0.014006439705518937411 xz final 0.026248137084343863001 yz final -0.005637090469358185113 remap Changing box ... triclinic box = (-6.0319085 -7.6032193 -11.451162) to (6.0319085 7.6032193 11.451162) with tilt (0.014002935 0.026241568 -0.0056356798) triclinic box = (-6.0319085 -7.6051225 -11.451162) to (6.0319085 7.6051225 11.451162) with tilt (0.014002935 0.026241568 -0.0056356798) triclinic box = (-6.0319085 -7.6051225 -11.454029) to (6.0319085 7.6051225 11.454029) with tilt (0.014002935 0.026241568 -0.0056356798) triclinic box = (-6.0319085 -7.6051225 -11.454029) to (6.0319085 7.6051225 11.454029) with tilt (0.01400644 0.026241568 -0.0056356798) triclinic box = (-6.0319085 -7.6051225 -11.454029) to (6.0319085 7.6051225 11.454029) with tilt (0.01400644 0.026248137 -0.0056356798) triclinic box = (-6.0319085 -7.6051225 -11.454029) to (6.0319085 7.6051225 11.454029) with tilt (0.01400644 0.026248137 -0.0056370905) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460696 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020318071 estimated relative force accuracy = 6.1187266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.061173302 -2.7423008 15849.434 924.14713 6863.7891 442.64355 409.37436 -16.337093 -63.238958 15642.175 912.0623 6774.0331 436.85521 404.02108 -16.123457 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168974 ave 168974 max 168974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168974 Ave neighs/atom = 480.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7776.0902827973795866 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 -6.0334179590995740128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 7.6070257089630963776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 7.6070257089630963776 z final -11.456894988201332453 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 7.6070257089630963776 z final -11.456894988201332453 11.456894988201332453 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 7.6070257089630963776 z final -11.456894988201332453 11.456894988201332453 xy final 0.014009944820560359113 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 7.6070257089630963776 z final -11.456894988201332453 11.456894988201332453 xy final 0.014009944820560359113 xz final 0.026254705687217824023 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0334179590995740128 6.0334179590995740128 y final -7.6070257089630963776 7.6070257089630963776 z final -11.456894988201332453 11.456894988201332453 xy final 0.014009944820560359113 xz final 0.026254705687217824023 yz final -0.0056385011526588245737 remap Changing box ... triclinic box = (-6.033418 -7.6051225 -11.454029) to (6.033418 7.6051225 11.454029) with tilt (0.01400644 0.026248137 -0.0056370905) triclinic box = (-6.033418 -7.6070257 -11.454029) to (6.033418 7.6070257 11.454029) with tilt (0.01400644 0.026248137 -0.0056370905) triclinic box = (-6.033418 -7.6070257 -11.456895) to (6.033418 7.6070257 11.456895) with tilt (0.01400644 0.026248137 -0.0056370905) triclinic box = (-6.033418 -7.6070257 -11.456895) to (6.033418 7.6070257 11.456895) with tilt (0.014009945 0.026248137 -0.0056370905) triclinic box = (-6.033418 -7.6070257 -11.456895) to (6.033418 7.6070257 11.456895) with tilt (0.014009945 0.026254706 -0.0056370905) triclinic box = (-6.033418 -7.6070257 -11.456895) to (6.033418 7.6070257 11.456895) with tilt (0.014009945 0.026254706 -0.0056385012) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2945948 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020331664 estimated relative force accuracy = 6.1228202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.045982616 -2.7423388 14757.871 -56.730903 5817.5368 454.56486 411.63416 -25.434998 -63.239836 14564.886 -55.989049 5741.4624 448.62064 406.25133 -25.102391 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168866 ave 168866 max 168866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168866 Ave neighs/atom = 479.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6750.1197500455482441 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 -6.0349274457043025066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 7.6089288927781995042 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 7.6089288927781995042 z final -11.459761361728530105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 7.6089288927781995042 z final -11.459761361728530105 11.459761361728530105 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 7.6089288927781995042 z final -11.459761361728530105 11.459761361728530105 xy final 0.014013449935601780816 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 7.6089288927781995042 z final -11.459761361728530105 11.459761361728530105 xy final 0.014013449935601780816 xz final 0.026261274290091785044 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0349274457043025066 6.0349274457043025066 y final -7.6089288927781995042 7.6089288927781995042 z final -11.459761361728530105 11.459761361728530105 xy final 0.014013449935601780816 xz final 0.026261274290091785044 yz final -0.005639911835959465769 remap Changing box ... triclinic box = (-6.0349274 -7.6070257 -11.456895) to (6.0349274 7.6070257 11.456895) with tilt (0.014009945 0.026254706 -0.0056385012) triclinic box = (-6.0349274 -7.6089289 -11.456895) to (6.0349274 7.6089289 11.456895) with tilt (0.014009945 0.026254706 -0.0056385012) triclinic box = (-6.0349274 -7.6089289 -11.459761) to (6.0349274 7.6089289 11.459761) with tilt (0.014009945 0.026254706 -0.0056385012) triclinic box = (-6.0349274 -7.6089289 -11.459761) to (6.0349274 7.6089289 11.459761) with tilt (0.01401345 0.026254706 -0.0056385012) triclinic box = (-6.0349274 -7.6089289 -11.459761) to (6.0349274 7.6089289 11.459761) with tilt (0.01401345 0.026261274 -0.0056385012) triclinic box = (-6.0349274 -7.6089289 -11.459761) to (6.0349274 7.6089289 11.459761) with tilt (0.01401345 0.026261274 -0.0056399118) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458264 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020345266 estimated relative force accuracy = 6.1269164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.030792936 -2.7423702 13669.145 -1035.2103 4773.9825 466.48359 413.91375 -34.580836 -63.24056 13490.398 -1021.6732 4711.5544 460.38351 408.50111 -34.128632 Loop time of 7.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168746 ave 168746 max 168746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168746 Ave neighs/atom = 479.39205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5726.7595787551408648 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 -6.0364369323090310004 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 7.6108320765933008545 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 7.6108320765933008545 z final -11.462627735255724204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 7.6108320765933008545 z final -11.462627735255724204 11.462627735255724204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 7.6108320765933008545 z final -11.462627735255724204 11.462627735255724204 xy final 0.014016955050643202518 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 7.6108320765933008545 z final -11.462627735255724204 11.462627735255724204 xy final 0.014016955050643202518 xz final 0.026267842892965746066 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0364369323090310004 6.0364369323090310004 y final -7.6108320765933008545 7.6108320765933008545 z final -11.462627735255724204 11.462627735255724204 xy final 0.014016955050643202518 xz final 0.026267842892965746066 yz final -0.0056413225192601052296 remap Changing box ... triclinic box = (-6.0364369 -7.6089289 -11.459761) to (6.0364369 7.6089289 11.459761) with tilt (0.01401345 0.026261274 -0.0056399118) triclinic box = (-6.0364369 -7.6108321 -11.459761) to (6.0364369 7.6108321 11.459761) with tilt (0.01401345 0.026261274 -0.0056399118) triclinic box = (-6.0364369 -7.6108321 -11.462628) to (6.0364369 7.6108321 11.462628) with tilt (0.01401345 0.026261274 -0.0056399118) triclinic box = (-6.0364369 -7.6108321 -11.462628) to (6.0364369 7.6108321 11.462628) with tilt (0.014016955 0.026261274 -0.0056399118) triclinic box = (-6.0364369 -7.6108321 -11.462628) to (6.0364369 7.6108321 11.462628) with tilt (0.014016955 0.026267843 -0.0056399118) triclinic box = (-6.0364369 -7.6108321 -11.462628) to (6.0364369 7.6108321 11.462628) with tilt (0.014016955 0.026267843 -0.0056413225) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457048 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020358876 estimated relative force accuracy = 6.1310151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.015593464 -2.7423967 12582.905 -2011.4574 3732.2687 478.33217 416.32453 -43.843408 -63.241171 12418.362 -1985.1541 3683.4628 472.07715 410.88037 -43.270079 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168656 ave 168656 max 168656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168656 Ave neighs/atom = 479.13636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4705.5568751804867134 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 -6.0379464189137594943 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 7.6127352604084030929 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 7.6127352604084030929 z final -11.46549410878292008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 7.6127352604084030929 z final -11.46549410878292008 11.46549410878292008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 7.6127352604084030929 z final -11.46549410878292008 11.46549410878292008 xy final 0.014020460165684622486 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 7.6127352604084030929 z final -11.46549410878292008 11.46549410878292008 xy final 0.014020460165684622486 xz final 0.026274411495839703617 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0379464189137594943 6.0379464189137594943 y final -7.6127352604084030929 7.6127352604084030929 z final -11.46549410878292008 11.46549410878292008 xy final 0.014020460165684622486 xz final 0.026274411495839703617 yz final -0.0056427332025607455576 remap Changing box ... triclinic box = (-6.0379464 -7.6108321 -11.462628) to (6.0379464 7.6108321 11.462628) with tilt (0.014016955 0.026267843 -0.0056413225) triclinic box = (-6.0379464 -7.6127353 -11.462628) to (6.0379464 7.6127353 11.462628) with tilt (0.014016955 0.026267843 -0.0056413225) triclinic box = (-6.0379464 -7.6127353 -11.465494) to (6.0379464 7.6127353 11.465494) with tilt (0.014016955 0.026267843 -0.0056413225) triclinic box = (-6.0379464 -7.6127353 -11.465494) to (6.0379464 7.6127353 11.465494) with tilt (0.01402046 0.026267843 -0.0056413225) triclinic box = (-6.0379464 -7.6127353 -11.465494) to (6.0379464 7.6127353 11.465494) with tilt (0.01402046 0.026274411 -0.0056413225) triclinic box = (-6.0379464 -7.6127353 -11.465494) to (6.0379464 7.6127353 11.465494) with tilt (0.01402046 0.026274411 -0.0056427332) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455832 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020372495 estimated relative force accuracy = 6.1351163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.0020928344 -2.7424175 11498.833 -2985.188 2692.8152 490.25443 418.6012 -53.035714 -63.24165 11348.466 -2946.1515 2657.6019 483.8435 413.12726 -52.34218 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168520 ave 168520 max 168520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168520 Ave neighs/atom = 478.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3686.6388101044644827 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 -6.0394559055184888763 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 7.6146384442235062195 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 7.6146384442235062195 z final -11.468360482310115955 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 7.6146384442235062195 z final -11.468360482310115955 11.468360482310115955 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 7.6146384442235062195 z final -11.468360482310115955 11.468360482310115955 xy final 0.014023965280726044189 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 7.6146384442235062195 z final -11.468360482310115955 11.468360482310115955 xy final 0.014023965280726044189 xz final 0.026280980098713664639 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0394559055184888763 6.0394559055184888763 y final -7.6146384442235062195 7.6146384442235062195 z final -11.468360482310115955 11.468360482310115955 xy final 0.014023965280726044189 xz final 0.026280980098713664639 yz final -0.0056441438858613858856 remap Changing box ... triclinic box = (-6.0394559 -7.6127353 -11.465494) to (6.0394559 7.6127353 11.465494) with tilt (0.01402046 0.026274411 -0.0056427332) triclinic box = (-6.0394559 -7.6146384 -11.465494) to (6.0394559 7.6146384 11.465494) with tilt (0.01402046 0.026274411 -0.0056427332) triclinic box = (-6.0394559 -7.6146384 -11.46836) to (6.0394559 7.6146384 11.46836) with tilt (0.01402046 0.026274411 -0.0056427332) triclinic box = (-6.0394559 -7.6146384 -11.46836) to (6.0394559 7.6146384 11.46836) with tilt (0.014023965 0.026274411 -0.0056427332) triclinic box = (-6.0394559 -7.6146384 -11.46836) to (6.0394559 7.6146384 11.46836) with tilt (0.014023965 0.02628098 -0.0056427332) triclinic box = (-6.0394559 -7.6146384 -11.46836) to (6.0394559 7.6146384 11.46836) with tilt (0.014023965 0.02628098 -0.0056441439) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454616 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020386122 estimated relative force accuracy = 6.1392201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.014813696 -2.7424329 10417.59 -3956.6449 1655.2001 502.15148 421.05062 -62.267788 -63.242005 10281.362 -3904.905 1633.5555 495.58498 415.54465 -61.453529 Loop time of 9.62e-07 on 1 procs for 0 steps with 352 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168382 ave 168382 max 168382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168382 Ave neighs/atom = 478.35795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2670.004015380776309 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 -6.0409653921232164819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 7.6165416280386066816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 7.6165416280386066816 z final -11.471226855837310055 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 7.6165416280386066816 z final -11.471226855837310055 11.471226855837310055 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 7.6165416280386066816 z final -11.471226855837310055 11.471226855837310055 xy final 0.014027470395767464156 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 7.6165416280386066816 z final -11.471226855837310055 11.471226855837310055 xy final 0.014027470395767464156 xz final 0.026287548701587622191 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0409653921232164819 6.0409653921232164819 y final -7.6165416280386066816 7.6165416280386066816 z final -11.471226855837310055 11.471226855837310055 xy final 0.014027470395767464156 xz final 0.026287548701587622191 yz final -0.0056455545691620253462 remap Changing box ... triclinic box = (-6.0409654 -7.6146384 -11.46836) to (6.0409654 7.6146384 11.46836) with tilt (0.014023965 0.02628098 -0.0056441439) triclinic box = (-6.0409654 -7.6165416 -11.46836) to (6.0409654 7.6165416 11.46836) with tilt (0.014023965 0.02628098 -0.0056441439) triclinic box = (-6.0409654 -7.6165416 -11.471227) to (6.0409654 7.6165416 11.471227) with tilt (0.014023965 0.02628098 -0.0056441439) triclinic box = (-6.0409654 -7.6165416 -11.471227) to (6.0409654 7.6165416 11.471227) with tilt (0.01402747 0.02628098 -0.0056441439) triclinic box = (-6.0409654 -7.6165416 -11.471227) to (6.0409654 7.6165416 11.471227) with tilt (0.01402747 0.026287549 -0.0056441439) triclinic box = (-6.0409654 -7.6165416 -11.471227) to (6.0409654 7.6165416 11.471227) with tilt (0.01402747 0.026287549 -0.0056455546) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.294534 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020399758 estimated relative force accuracy = 6.1433264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.029968529 -2.7424426 9338.6015 -4925.6317 619.94079 514.12056 423.38461 -71.403024 -63.24223 9216.4831 -4861.2205 611.83399 507.39754 417.84812 -70.469305 Loop time of 6.71e-07 on 1 procs for 0 steps with 352 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168270 ave 168270 max 168270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168270 Ave neighs/atom = 478.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1655.698848016528018 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 -6.0424748787279449758 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 7.6184448118537098082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 7.6184448118537098082 z final -11.474093229364507707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 7.6184448118537098082 z final -11.474093229364507707 11.474093229364507707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 7.6184448118537098082 z final -11.474093229364507707 11.474093229364507707 xy final 0.014030975510808885859 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 7.6184448118537098082 z final -11.474093229364507707 11.474093229364507707 xy final 0.014030975510808885859 xz final 0.026294117304461583212 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0424748787279449758 6.0424748787279449758 y final -7.6184448118537098082 7.6184448118537098082 z final -11.474093229364507707 11.474093229364507707 xy final 0.014030975510808885859 xz final 0.026294117304461583212 yz final -0.0056469652524626665416 remap Changing box ... triclinic box = (-6.0424749 -7.6165416 -11.471227) to (6.0424749 7.6165416 11.471227) with tilt (0.01402747 0.026287549 -0.0056455546) triclinic box = (-6.0424749 -7.6184448 -11.471227) to (6.0424749 7.6184448 11.471227) with tilt (0.01402747 0.026287549 -0.0056455546) triclinic box = (-6.0424749 -7.6184448 -11.474093) to (6.0424749 7.6184448 11.474093) with tilt (0.01402747 0.026287549 -0.0056455546) triclinic box = (-6.0424749 -7.6184448 -11.474093) to (6.0424749 7.6184448 11.474093) with tilt (0.014030976 0.026287549 -0.0056455546) triclinic box = (-6.0424749 -7.6184448 -11.474093) to (6.0424749 7.6184448 11.474093) with tilt (0.014030976 0.026294117 -0.0056455546) triclinic box = (-6.0424749 -7.6184448 -11.474093) to (6.0424749 7.6184448 11.474093) with tilt (0.014030976 0.026294117 -0.0056469653) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452185 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020413402 estimated relative force accuracy = 6.1474352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.045153928 -2.7424446 8262.2072 -5891.7496 -412.26902 525.82555 425.89864 -80.553596 -63.242276 8154.1645 -5814.7047 -406.87789 518.94947 420.32928 -79.500218 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168144 ave 168144 max 168144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168144 Ave neighs/atom = 477.68182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 644.19396864535906388 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 -6.0439843653326725814 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final 0.014034480625850305827 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final 0.014034480625850305827 xz final 0.026300685907335540764 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final 0.014034480625850305827 xz final 0.026300685907335540764 yz final -0.0056483759357633060022 remap Changing box ... triclinic box = (-6.0439844 -7.6184448 -11.474093) to (6.0439844 7.6184448 11.474093) with tilt (0.014030976 0.026294117 -0.0056469653) triclinic box = (-6.0439844 -7.620348 -11.474093) to (6.0439844 7.620348 11.474093) with tilt (0.014030976 0.026294117 -0.0056469653) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014030976 0.026294117 -0.0056469653) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014034481 0.026294117 -0.0056469653) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014034481 0.026300686 -0.0056469653) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014034481 0.026300686 -0.0056483759) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450969 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020427054 estimated relative force accuracy = 6.1515467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.060338115 -2.7424418 7188.4987 -6855.3651 -1443.231 537.53373 428.64245 -89.862518 -63.24221 7094.4966 -6765.7193 -1424.3583 530.50455 423.03721 -88.68741 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 477.33523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 365.19364994944425007 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 -6.0454938519374019634 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 7.622251179483913397 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 7.622251179483913397 z final -11.479825976418897682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 7.622251179483913397 z final -11.479825976418897682 11.479825976418897682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 7.622251179483913397 z final -11.479825976418897682 11.479825976418897682 xy final 0.014037985740891727529 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 7.622251179483913397 z final -11.479825976418897682 11.479825976418897682 xy final 0.014037985740891727529 xz final 0.026307254510209501785 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0454938519374019634 6.0454938519374019634 y final -7.622251179483913397 7.622251179483913397 z final -11.479825976418897682 11.479825976418897682 xy final 0.014037985740891727529 xz final 0.026307254510209501785 yz final -0.0056497866190639463302 remap Changing box ... triclinic box = (-6.0454939 -7.620348 -11.47696) to (6.0454939 7.620348 11.47696) with tilt (0.014034481 0.026300686 -0.0056483759) triclinic box = (-6.0454939 -7.6222512 -11.47696) to (6.0454939 7.6222512 11.47696) with tilt (0.014034481 0.026300686 -0.0056483759) triclinic box = (-6.0454939 -7.6222512 -11.479826) to (6.0454939 7.6222512 11.479826) with tilt (0.014034481 0.026300686 -0.0056483759) triclinic box = (-6.0454939 -7.6222512 -11.479826) to (6.0454939 7.6222512 11.479826) with tilt (0.014037986 0.026300686 -0.0056483759) triclinic box = (-6.0454939 -7.6222512 -11.479826) to (6.0454939 7.6222512 11.479826) with tilt (0.014037986 0.026307255 -0.0056483759) triclinic box = (-6.0454939 -7.6222512 -11.479826) to (6.0454939 7.6222512 11.479826) with tilt (0.014037986 0.026307255 -0.0056497866) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29449753 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020440715 estimated relative force accuracy = 6.1556606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.075520808 -2.7424346 6117.2782 -7817.0686 -2472.5951 549.5706 431.08362 -99.034061 -63.242045 6037.2842 -7714.8468 -2440.2616 542.38401 425.44645 -97.739019 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167894 ave 167894 max 167894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167894 Ave neighs/atom = 476.97159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 7.6241543632990165236 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 7.6241543632990165236 z final -11.482692349946095334 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 7.6241543632990165236 z final -11.482692349946095334 11.482692349946095334 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 7.6241543632990165236 z final -11.482692349946095334 11.482692349946095334 xy final 0.014041490855933150966 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 7.6241543632990165236 z final -11.482692349946095334 11.482692349946095334 xy final 0.014041490855933150966 xz final 0.026313823113083466276 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0470033385421304573 6.0470033385421304573 y final -7.6241543632990165236 7.6241543632990165236 z final -11.482692349946095334 11.482692349946095334 xy final 0.014041490855933150966 xz final 0.026313823113083466276 yz final -0.0056511973023645866582 remap Changing box ... triclinic box = (-6.0470033 -7.6222512 -11.479826) to (6.0470033 7.6222512 11.479826) with tilt (0.014037986 0.026307255 -0.0056497866) triclinic box = (-6.0470033 -7.6241544 -11.479826) to (6.0470033 7.6241544 11.479826) with tilt (0.014037986 0.026307255 -0.0056497866) triclinic box = (-6.0470033 -7.6241544 -11.482692) to (6.0470033 7.6241544 11.482692) with tilt (0.014037986 0.026307255 -0.0056497866) triclinic box = (-6.0470033 -7.6241544 -11.482692) to (6.0470033 7.6241544 11.482692) with tilt (0.014041491 0.026307255 -0.0056497866) triclinic box = (-6.0470033 -7.6241544 -11.482692) to (6.0470033 7.6241544 11.482692) with tilt (0.014041491 0.026313823 -0.0056497866) triclinic box = (-6.0470033 -7.6241544 -11.482692) to (6.0470033 7.6241544 11.482692) with tilt (0.014041491 0.026313823 -0.0056511973) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448538 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020454384 estimated relative force accuracy = 6.1597771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.090703203 -2.7424197 5048.4972 -8776.0935 -3498.6423 561.46775 433.63494 -108.13557 -63.241702 4982.4793 -8661.3309 -3452.8915 554.12559 427.96441 -106.72151 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167752 ave 167752 max 167752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167752 Ave neighs/atom = 476.56818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 7.6260575471141169857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 7.6260575471141169857 z final -11.485558723473289433 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 7.6260575471141169857 z final -11.485558723473289433 11.485558723473289433 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 7.6260575471141169857 z final -11.485558723473289433 11.485558723473289433 xy final 0.014044995970974569199 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 7.6260575471141169857 z final -11.485558723473289433 11.485558723473289433 xy final 0.014044995970974569199 xz final 0.026320391715957420359 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0485128251468580629 6.0485128251468580629 y final -7.6260575471141169857 7.6260575471141169857 z final -11.485558723473289433 11.485558723473289433 xy final 0.014044995970974569199 xz final 0.026320391715957420359 yz final -0.0056526079856652261188 remap Changing box ... triclinic box = (-6.0485128 -7.6241544 -11.482692) to (6.0485128 7.6241544 11.482692) with tilt (0.014041491 0.026313823 -0.0056511973) triclinic box = (-6.0485128 -7.6260575 -11.482692) to (6.0485128 7.6260575 11.482692) with tilt (0.014041491 0.026313823 -0.0056511973) triclinic box = (-6.0485128 -7.6260575 -11.485559) to (6.0485128 7.6260575 11.485559) with tilt (0.014041491 0.026313823 -0.0056511973) triclinic box = (-6.0485128 -7.6260575 -11.485559) to (6.0485128 7.6260575 11.485559) with tilt (0.014044996 0.026313823 -0.0056511973) triclinic box = (-6.0485128 -7.6260575 -11.485559) to (6.0485128 7.6260575 11.485559) with tilt (0.014044996 0.026320392 -0.0056511973) triclinic box = (-6.0485128 -7.6260575 -11.485559) to (6.0485128 7.6260575 11.485559) with tilt (0.014044996 0.026320392 -0.005652608) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447322 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020468062 estimated relative force accuracy = 6.1638961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.10588405 -2.7424007 3982.0367 -9733.4106 -4522.9194 573.33903 436.24069 -117.23054 -63.241264 3929.9647 -9606.1294 -4463.7744 565.84163 430.53608 -115.69755 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167664 ave 167664 max 167664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167664 Ave neighs/atom = 476.31818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 7.6279607309292201123 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 7.6279607309292201123 z final -11.488425097000485309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 7.6279607309292201123 z final -11.488425097000485309 11.488425097000485309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 7.6279607309292201123 z final -11.488425097000485309 11.488425097000485309 xy final 0.014048501086015990902 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 7.6279607309292201123 z final -11.488425097000485309 11.488425097000485309 xy final 0.014048501086015990902 xz final 0.02632696031883138138 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0500223117515874449 6.0500223117515874449 y final -7.6279607309292201123 7.6279607309292201123 z final -11.488425097000485309 11.488425097000485309 xy final 0.014048501086015990902 xz final 0.02632696031883138138 yz final -0.0056540186689658673141 remap Changing box ... triclinic box = (-6.0500223 -7.6260575 -11.485559) to (6.0500223 7.6260575 11.485559) with tilt (0.014044996 0.026320392 -0.005652608) triclinic box = (-6.0500223 -7.6279607 -11.485559) to (6.0500223 7.6279607 11.485559) with tilt (0.014044996 0.026320392 -0.005652608) triclinic box = (-6.0500223 -7.6279607 -11.488425) to (6.0500223 7.6279607 11.488425) with tilt (0.014044996 0.026320392 -0.005652608) triclinic box = (-6.0500223 -7.6279607 -11.488425) to (6.0500223 7.6279607 11.488425) with tilt (0.014048501 0.026320392 -0.005652608) triclinic box = (-6.0500223 -7.6279607 -11.488425) to (6.0500223 7.6279607 11.488425) with tilt (0.014048501 0.02632696 -0.005652608) triclinic box = (-6.0500223 -7.6279607 -11.488425) to (6.0500223 7.6279607 11.488425) with tilt (0.014048501 0.02632696 -0.0056540187) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446107 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020481748 estimated relative force accuracy = 6.1680177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.12106499 -2.7423768 2917.7828 -10688.31 -5545.3895 585.18238 438.76894 -126.34194 -63.240712 2879.6278 -10548.542 -5472.8739 577.5301 433.03128 -124.6898 Loop time of 7.52e-07 on 1 procs for 0 steps with 352 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167558 ave 167558 max 167558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167558 Ave neighs/atom = 476.01705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 7.6298639147443223507 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 7.6298639147443223507 z final -11.491291470527682961 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 7.6298639147443223507 z final -11.491291470527682961 11.491291470527682961 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 7.6298639147443223507 z final -11.491291470527682961 11.491291470527682961 xy final 0.014052006201057414339 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 7.6298639147443223507 z final -11.491291470527682961 11.491291470527682961 xy final 0.014052006201057414339 xz final 0.026333528921705345871 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0515317983563159387 6.0515317983563159387 y final -7.6298639147443223507 7.6298639147443223507 z final -11.491291470527682961 11.491291470527682961 xy final 0.014052006201057414339 xz final 0.026333528921705345871 yz final -0.0056554293522665076421 remap Changing box ... triclinic box = (-6.0515318 -7.6279607 -11.488425) to (6.0515318 7.6279607 11.488425) with tilt (0.014048501 0.02632696 -0.0056540187) triclinic box = (-6.0515318 -7.6298639 -11.488425) to (6.0515318 7.6298639 11.488425) with tilt (0.014048501 0.02632696 -0.0056540187) triclinic box = (-6.0515318 -7.6298639 -11.491291) to (6.0515318 7.6298639 11.491291) with tilt (0.014048501 0.02632696 -0.0056540187) triclinic box = (-6.0515318 -7.6298639 -11.491291) to (6.0515318 7.6298639 11.491291) with tilt (0.014052006 0.02632696 -0.0056540187) triclinic box = (-6.0515318 -7.6298639 -11.491291) to (6.0515318 7.6298639 11.491291) with tilt (0.014052006 0.026333529 -0.0056540187) triclinic box = (-6.0515318 -7.6298639 -11.491291) to (6.0515318 7.6298639 11.491291) with tilt (0.014052006 0.026333529 -0.0056554294) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29444891 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020495443 estimated relative force accuracy = 6.1721418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.13623664 -2.742345 1856.2062 -11640.285 -6564.8327 596.8885 440.94169 -135.19979 -63.239978 1831.9331 -11488.068 -6478.9862 589.08315 435.17561 -133.43182 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167434 ave 167434 max 167434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167434 Ave neighs/atom = 475.66477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 7.631767098559423701 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 7.631767098559423701 z final -11.49415784405487706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 7.631767098559423701 z final -11.49415784405487706 11.49415784405487706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 7.631767098559423701 z final -11.49415784405487706 11.49415784405487706 xy final 0.014055511316098832572 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 7.631767098559423701 z final -11.49415784405487706 11.49415784405487706 xy final 0.014055511316098832572 xz final 0.026340097524579299954 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0530412849610435444 6.0530412849610435444 y final -7.631767098559423701 7.631767098559423701 z final -11.49415784405487706 11.49415784405487706 xy final 0.014055511316098832572 xz final 0.026340097524579299954 yz final -0.0056568400355671471028 remap Changing box ... triclinic box = (-6.0530413 -7.6298639 -11.491291) to (6.0530413 7.6298639 11.491291) with tilt (0.014052006 0.026333529 -0.0056554294) triclinic box = (-6.0530413 -7.6317671 -11.491291) to (6.0530413 7.6317671 11.491291) with tilt (0.014052006 0.026333529 -0.0056554294) triclinic box = (-6.0530413 -7.6317671 -11.494158) to (6.0530413 7.6317671 11.494158) with tilt (0.014052006 0.026333529 -0.0056554294) triclinic box = (-6.0530413 -7.6317671 -11.494158) to (6.0530413 7.6317671 11.494158) with tilt (0.014055511 0.026333529 -0.0056554294) triclinic box = (-6.0530413 -7.6317671 -11.494158) to (6.0530413 7.6317671 11.494158) with tilt (0.014055511 0.026340098 -0.0056554294) triclinic box = (-6.0530413 -7.6317671 -11.494158) to (6.0530413 7.6317671 11.494158) with tilt (0.014055511 0.026340098 -0.00565684) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29443676 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020509146 estimated relative force accuracy = 6.1762685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.15141438 -2.742308 797.43453 -12590.39 -7582.5704 608.75096 443.15486 -144.50934 -63.239124 787.00669 -12425.749 -7483.4152 600.79048 437.35984 -142.61963 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167318 ave 167318 max 167318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167318 Ave neighs/atom = 475.33523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 7.6336702823745268276 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 7.6336702823745268276 z final -11.497024217582072936 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 7.6336702823745268276 z final -11.497024217582072936 11.497024217582072936 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 7.6336702823745268276 z final -11.497024217582072936 11.497024217582072936 xy final 0.014059016431140256009 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 7.6336702823745268276 z final -11.497024217582072936 11.497024217582072936 xy final 0.014059016431140256009 xz final 0.026346666127453264444 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0545507715657729264 6.0545507715657729264 y final -7.6336702823745268276 7.6336702823745268276 z final -11.497024217582072936 11.497024217582072936 xy final 0.014059016431140256009 xz final 0.026346666127453264444 yz final -0.0056582507188677874307 remap Changing box ... triclinic box = (-6.0545508 -7.6317671 -11.494158) to (6.0545508 7.6317671 11.494158) with tilt (0.014055511 0.026340098 -0.00565684) triclinic box = (-6.0545508 -7.6336703 -11.494158) to (6.0545508 7.6336703 11.494158) with tilt (0.014055511 0.026340098 -0.00565684) triclinic box = (-6.0545508 -7.6336703 -11.497024) to (6.0545508 7.6336703 11.497024) with tilt (0.014055511 0.026340098 -0.00565684) triclinic box = (-6.0545508 -7.6336703 -11.497024) to (6.0545508 7.6336703 11.497024) with tilt (0.014059016 0.026340098 -0.00565684) triclinic box = (-6.0545508 -7.6336703 -11.497024) to (6.0545508 7.6336703 11.497024) with tilt (0.014059016 0.026346666 -0.00565684) triclinic box = (-6.0545508 -7.6336703 -11.497024) to (6.0545508 7.6336703 11.497024) with tilt (0.014059016 0.026346666 -0.0056582507) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442461 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020522858 estimated relative force accuracy = 6.1803977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.16659286 -2.742266 -259.30436 -13538.193 -8598.2362 620.63092 445.69786 -153.52801 -63.238157 -255.9135 -13361.158 -8485.7993 612.5151 439.86959 -151.52037 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167184 ave 167184 max 167184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167184 Ave neighs/atom = 474.95455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 7.6355734661896272897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 7.6355734661896272897 z final -11.499890591109267035 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 7.6355734661896272897 z final -11.499890591109267035 11.499890591109267035 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 7.6355734661896272897 z final -11.499890591109267035 11.499890591109267035 xy final 0.014062521546181674242 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 7.6355734661896272897 z final -11.499890591109267035 11.499890591109267035 xy final 0.014062521546181674242 xz final 0.026353234730327218527 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0560602581705005321 6.0560602581705005321 y final -7.6355734661896272897 7.6355734661896272897 z final -11.499890591109267035 11.499890591109267035 xy final 0.014062521546181674242 xz final 0.026353234730327218527 yz final -0.0056596614021684268914 remap Changing box ... triclinic box = (-6.0560603 -7.6336703 -11.497024) to (6.0560603 7.6336703 11.497024) with tilt (0.014059016 0.026346666 -0.0056582507) triclinic box = (-6.0560603 -7.6355735 -11.497024) to (6.0560603 7.6355735 11.497024) with tilt (0.014059016 0.026346666 -0.0056582507) triclinic box = (-6.0560603 -7.6355735 -11.499891) to (6.0560603 7.6355735 11.499891) with tilt (0.014059016 0.026346666 -0.0056582507) triclinic box = (-6.0560603 -7.6355735 -11.499891) to (6.0560603 7.6355735 11.499891) with tilt (0.014062522 0.026346666 -0.0056582507) triclinic box = (-6.0560603 -7.6355735 -11.499891) to (6.0560603 7.6355735 11.499891) with tilt (0.014062522 0.026353235 -0.0056582507) triclinic box = (-6.0560603 -7.6355735 -11.499891) to (6.0560603 7.6355735 11.499891) with tilt (0.014062522 0.026353235 -0.0056596614) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441245 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020536578 estimated relative force accuracy = 6.1845294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.1817688 -2.7422184 -1313.5475 -14483.441 -9612.0706 632.45886 448.02186 -162.53614 -63.237059 -1296.3706 -14294.045 -9486.3761 624.18837 442.1632 -160.4107 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167070 ave 167070 max 167070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167070 Ave neighs/atom = 474.63068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 7.6374766500047304163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 7.6374766500047304163 z final -11.502756964636464687 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 7.6374766500047304163 z final -11.502756964636464687 11.502756964636464687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 7.6374766500047304163 z final -11.502756964636464687 11.502756964636464687 xy final 0.01406602666122309768 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 7.6374766500047304163 z final -11.502756964636464687 11.502756964636464687 xy final 0.01406602666122309768 xz final 0.026359803333201183018 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0575697447752290259 6.0575697447752290259 y final -7.6374766500047304163 7.6374766500047304163 z final -11.502756964636464687 11.502756964636464687 xy final 0.01406602666122309768 xz final 0.026359803333201183018 yz final -0.0056610720854690680867 remap Changing box ... triclinic box = (-6.0575697 -7.6355735 -11.499891) to (6.0575697 7.6355735 11.499891) with tilt (0.014062522 0.026353235 -0.0056596614) triclinic box = (-6.0575697 -7.6374767 -11.499891) to (6.0575697 7.6374767 11.499891) with tilt (0.014062522 0.026353235 -0.0056596614) triclinic box = (-6.0575697 -7.6374767 -11.502757) to (6.0575697 7.6374767 11.502757) with tilt (0.014062522 0.026353235 -0.0056596614) triclinic box = (-6.0575697 -7.6374767 -11.502757) to (6.0575697 7.6374767 11.502757) with tilt (0.014066027 0.026353235 -0.0056596614) triclinic box = (-6.0575697 -7.6374767 -11.502757) to (6.0575697 7.6374767 11.502757) with tilt (0.014066027 0.026359803 -0.0056596614) triclinic box = (-6.0575697 -7.6374767 -11.502757) to (6.0575697 7.6374767 11.502757) with tilt (0.014066027 0.026359803 -0.0056610721) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944003 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020550306 estimated relative force accuracy = 6.1886637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.19694372 -2.742166 -2365.557 -15426.81 -10624.042 644.18313 450.61982 -171.63107 -63.235851 -2334.6233 -15225.078 -10485.114 635.75932 444.72719 -169.38669 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166964 ave 166964 max 166964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166964 Ave neighs/atom = 474.32955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 7.6393798338198326547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 7.6393798338198326547 z final -11.505623338163660563 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 7.6393798338198326547 z final -11.505623338163660563 11.505623338163660563 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 7.6393798338198326547 z final -11.505623338163660563 11.505623338163660563 xy final 0.014069531776264519382 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 7.6393798338198326547 z final -11.505623338163660563 11.505623338163660563 xy final 0.014069531776264519382 xz final 0.026366371936075144039 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0590792313799584079 6.0590792313799584079 y final -7.6393798338198326547 7.6393798338198326547 z final -11.505623338163660563 11.505623338163660563 xy final 0.014069531776264519382 xz final 0.026366371936075144039 yz final -0.0056624827687697084147 remap Changing box ... triclinic box = (-6.0590792 -7.6374767 -11.502757) to (6.0590792 7.6374767 11.502757) with tilt (0.014066027 0.026359803 -0.0056610721) triclinic box = (-6.0590792 -7.6393798 -11.502757) to (6.0590792 7.6393798 11.502757) with tilt (0.014066027 0.026359803 -0.0056610721) triclinic box = (-6.0590792 -7.6393798 -11.505623) to (6.0590792 7.6393798 11.505623) with tilt (0.014066027 0.026359803 -0.0056610721) triclinic box = (-6.0590792 -7.6393798 -11.505623) to (6.0590792 7.6393798 11.505623) with tilt (0.014069532 0.026359803 -0.0056610721) triclinic box = (-6.0590792 -7.6393798 -11.505623) to (6.0590792 7.6393798 11.505623) with tilt (0.014069532 0.026366372 -0.0056610721) triclinic box = (-6.0590792 -7.6393798 -11.505623) to (6.0590792 7.6393798 11.505623) with tilt (0.014069532 0.026366372 -0.0056624828) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29438815 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020564043 estimated relative force accuracy = 6.1928005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.21211858 -2.7421082 -3415.2067 -16367.609 -11634.241 655.97423 453.09196 -180.56648 -63.234518 -3370.5469 -16153.575 -11482.103 647.39623 447.16699 -178.20526 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166824 ave 166824 max 166824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166824 Ave neighs/atom = 473.93182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 7.641283017634934005 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 7.641283017634934005 z final -11.508489711690854662 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 7.641283017634934005 z final -11.508489711690854662 11.508489711690854662 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 7.641283017634934005 z final -11.508489711690854662 11.508489711690854662 xy final 0.01407303689130593935 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 7.641283017634934005 z final -11.508489711690854662 11.508489711690854662 xy final 0.01407303689130593935 xz final 0.026372940538949101591 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0605887179846860136 6.0605887179846860136 y final -7.641283017634934005 7.641283017634934005 z final -11.508489711690854662 11.508489711690854662 xy final 0.01407303689130593935 xz final 0.026372940538949101591 yz final -0.0056638934520703478753 remap Changing box ... triclinic box = (-6.0605887 -7.6393798 -11.505623) to (6.0605887 7.6393798 11.505623) with tilt (0.014069532 0.026366372 -0.0056624828) triclinic box = (-6.0605887 -7.641283 -11.505623) to (6.0605887 7.641283 11.505623) with tilt (0.014069532 0.026366372 -0.0056624828) triclinic box = (-6.0605887 -7.641283 -11.50849) to (6.0605887 7.641283 11.50849) with tilt (0.014069532 0.026366372 -0.0056624828) triclinic box = (-6.0605887 -7.641283 -11.50849) to (6.0605887 7.641283 11.50849) with tilt (0.014073037 0.026366372 -0.0056624828) triclinic box = (-6.0605887 -7.641283 -11.50849) to (6.0605887 7.641283 11.50849) with tilt (0.014073037 0.026372941 -0.0056624828) triclinic box = (-6.0605887 -7.641283 -11.50849) to (6.0605887 7.641283 11.50849) with tilt (0.014073037 0.026372941 -0.0056638935) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.294376 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020577789 estimated relative force accuracy = 6.1969399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.22729219 -2.7420429 -4462.1627 -17306.072 -12641.249 667.70767 455.71839 -189.66496 -63.233011 -4403.8122 -17079.765 -12475.943 658.97623 449.75909 -187.18476 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166734 ave 166734 max 166734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166734 Ave neighs/atom = 473.67614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 7.6431862014500371316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 7.6431862014500371316 z final -11.511356085218052314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 7.6431862014500371316 z final -11.511356085218052314 11.511356085218052314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 7.6431862014500371316 z final -11.511356085218052314 11.511356085218052314 xy final 0.014076542006347361052 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 7.6431862014500371316 z final -11.511356085218052314 11.511356085218052314 xy final 0.014076542006347361052 xz final 0.026379509141823062612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0620982045894145074 6.0620982045894145074 y final -7.6431862014500371316 7.6431862014500371316 z final -11.511356085218052314 11.511356085218052314 xy final 0.014076542006347361052 xz final 0.026379509141823062612 yz final -0.0056653041353709882033 remap Changing box ... triclinic box = (-6.0620982 -7.641283 -11.50849) to (6.0620982 7.641283 11.50849) with tilt (0.014073037 0.026372941 -0.0056638935) triclinic box = (-6.0620982 -7.6431862 -11.50849) to (6.0620982 7.6431862 11.50849) with tilt (0.014073037 0.026372941 -0.0056638935) triclinic box = (-6.0620982 -7.6431862 -11.511356) to (6.0620982 7.6431862 11.511356) with tilt (0.014073037 0.026372941 -0.0056638935) triclinic box = (-6.0620982 -7.6431862 -11.511356) to (6.0620982 7.6431862 11.511356) with tilt (0.014076542 0.026372941 -0.0056638935) triclinic box = (-6.0620982 -7.6431862 -11.511356) to (6.0620982 7.6431862 11.511356) with tilt (0.014076542 0.026379509 -0.0056638935) triclinic box = (-6.0620982 -7.6431862 -11.511356) to (6.0620982 7.6431862 11.511356) with tilt (0.014076542 0.026379509 -0.0056653041) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436385 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020591542 estimated relative force accuracy = 6.2010818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.24246538 -2.7419734 -5506.5984 -18242.542 -13647.239 679.69578 458.47712 -198.51306 -63.231409 -5434.5901 -18003.989 -13468.777 670.80758 452.48174 -195.91716 Loop time of 7.92e-07 on 1 procs for 0 steps with 352 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166612 ave 166612 max 166612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166612 Ave neighs/atom = 473.32955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 7.6450893852651393701 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 7.6450893852651393701 z final -11.51422245874524819 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 7.6450893852651393701 z final -11.51422245874524819 11.51422245874524819 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 7.6450893852651393701 z final -11.51422245874524819 11.51422245874524819 xy final 0.014080047121388782755 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 7.6450893852651393701 z final -11.51422245874524819 11.51422245874524819 xy final 0.014080047121388782755 xz final 0.026386077744697023634 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636076911941438894 6.0636076911941438894 y final -7.6450893852651393701 7.6450893852651393701 z final -11.51422245874524819 11.51422245874524819 xy final 0.014080047121388782755 xz final 0.026386077744697023634 yz final -0.0056667148186716293987 remap Changing box ... triclinic box = (-6.0636077 -7.6431862 -11.511356) to (6.0636077 7.6431862 11.511356) with tilt (0.014076542 0.026379509 -0.0056653041) triclinic box = (-6.0636077 -7.6450894 -11.511356) to (6.0636077 7.6450894 11.511356) with tilt (0.014076542 0.026379509 -0.0056653041) triclinic box = (-6.0636077 -7.6450894 -11.514222) to (6.0636077 7.6450894 11.514222) with tilt (0.014076542 0.026379509 -0.0056653041) triclinic box = (-6.0636077 -7.6450894 -11.514222) to (6.0636077 7.6450894 11.514222) with tilt (0.014080047 0.026379509 -0.0056653041) triclinic box = (-6.0636077 -7.6450894 -11.514222) to (6.0636077 7.6450894 11.514222) with tilt (0.014080047 0.026386078 -0.0056653041) triclinic box = (-6.0636077 -7.6450894 -11.514222) to (6.0636077 7.6450894 11.514222) with tilt (0.014080047 0.026386078 -0.0056667148) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2943517 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020605305 estimated relative force accuracy = 6.2052263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.25763725 -2.7418973 -6548.7202 -19176.494 -14650.622 691.66228 460.63505 -207.45619 -63.229654 -6463.0843 -18925.728 -14459.04 682.61759 454.61145 -204.74334 Loop time of 1.012e-06 on 1 procs for 0 steps with 352 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166482 ave 166482 max 166482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166482 Ave neighs/atom = 472.96023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 7.6469925690802407203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 7.6469925690802407203 z final -11.517088832272442289 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 7.6469925690802407203 z final -11.517088832272442289 11.517088832272442289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 7.6469925690802407203 z final -11.517088832272442289 11.517088832272442289 xy final 0.014083552236430202723 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 7.6469925690802407203 z final -11.517088832272442289 11.517088832272442289 xy final 0.014083552236430202723 xz final 0.026392646347570981186 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065117177798871495 6.065117177798871495 y final -7.6469925690802407203 7.6469925690802407203 z final -11.517088832272442289 11.517088832272442289 xy final 0.014083552236430202723 xz final 0.026392646347570981186 yz final -0.0056681255019722688593 remap Changing box ... triclinic box = (-6.0651172 -7.6450894 -11.514222) to (6.0651172 7.6450894 11.514222) with tilt (0.014080047 0.026386078 -0.0056667148) triclinic box = (-6.0651172 -7.6469926 -11.514222) to (6.0651172 7.6469926 11.514222) with tilt (0.014080047 0.026386078 -0.0056667148) triclinic box = (-6.0651172 -7.6469926 -11.517089) to (6.0651172 7.6469926 11.517089) with tilt (0.014080047 0.026386078 -0.0056667148) triclinic box = (-6.0651172 -7.6469926 -11.517089) to (6.0651172 7.6469926 11.517089) with tilt (0.014083552 0.026386078 -0.0056667148) triclinic box = (-6.0651172 -7.6469926 -11.517089) to (6.0651172 7.6469926 11.517089) with tilt (0.014083552 0.026392646 -0.0056667148) triclinic box = (-6.0651172 -7.6469926 -11.517089) to (6.0651172 7.6469926 11.517089) with tilt (0.014083552 0.026392646 -0.0056681255) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29433956 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020619075 estimated relative force accuracy = 6.2093733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.27280872 -2.7418156 -7588.3795 -20108.064 -15652.067 703.64985 462.86042 -216.45466 -63.22777 -7489.1483 -19845.116 -15447.389 694.44841 456.80771 -213.62414 Loop time of 9.21e-07 on 1 procs for 0 steps with 352 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166360 ave 166360 max 166360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166360 Ave neighs/atom = 472.61364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 7.6488957528953429588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 7.6488957528953429588 z final -11.519955205799639941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 7.6488957528953429588 z final -11.519955205799639941 11.519955205799639941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 7.6488957528953429588 z final -11.519955205799639941 11.519955205799639941 xy final 0.014087057351471624425 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 7.6488957528953429588 z final -11.519955205799639941 11.519955205799639941 xy final 0.014087057351471624425 xz final 0.026399214950444942207 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666266644035999889 6.0666266644035999889 y final -7.6488957528953429588 7.6488957528953429588 z final -11.519955205799639941 11.519955205799639941 xy final 0.014087057351471624425 xz final 0.026399214950444942207 yz final -0.0056695361852729091873 remap Changing box ... triclinic box = (-6.0666267 -7.6469926 -11.517089) to (6.0666267 7.6469926 11.517089) with tilt (0.014083552 0.026392646 -0.0056681255) triclinic box = (-6.0666267 -7.6488958 -11.517089) to (6.0666267 7.6488958 11.517089) with tilt (0.014083552 0.026392646 -0.0056681255) triclinic box = (-6.0666267 -7.6488958 -11.519955) to (6.0666267 7.6488958 11.519955) with tilt (0.014083552 0.026392646 -0.0056681255) triclinic box = (-6.0666267 -7.6488958 -11.519955) to (6.0666267 7.6488958 11.519955) with tilt (0.014087057 0.026392646 -0.0056681255) triclinic box = (-6.0666267 -7.6488958 -11.519955) to (6.0666267 7.6488958 11.519955) with tilt (0.014087057 0.026399215 -0.0056681255) triclinic box = (-6.0666267 -7.6488958 -11.519955) to (6.0666267 7.6488958 11.519955) with tilt (0.014087057 0.026399215 -0.0056695362) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29432741 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020632855 estimated relative force accuracy = 6.2135229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.28796639 -2.7417291 -8626.0032 -21037.582 -16651.605 715.44438 465.34391 -225.50114 -63.225775 -8513.2032 -20762.479 -16433.857 706.0887 459.25874 -222.55232 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166228 ave 166228 max 166228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166228 Ave neighs/atom = 472.23864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 7.650798936710444309 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 7.650798936710444309 z final -11.522821579326834041 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 7.650798936710444309 z final -11.522821579326834041 11.522821579326834041 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 7.650798936710444309 z final -11.522821579326834041 11.522821579326834041 xy final 0.014090562466513044393 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 7.650798936710444309 z final -11.522821579326834041 11.522821579326834041 xy final 0.014090562466513044393 xz final 0.026405783553318899759 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0681361510083275945 6.0681361510083275945 y final -7.650798936710444309 7.650798936710444309 z final -11.522821579326834041 11.522821579326834041 xy final 0.014090562466513044393 xz final 0.026405783553318899759 yz final -0.0056709468685735486479 remap Changing box ... triclinic box = (-6.0681362 -7.6488958 -11.519955) to (6.0681362 7.6488958 11.519955) with tilt (0.014087057 0.026399215 -0.0056695362) triclinic box = (-6.0681362 -7.6507989 -11.519955) to (6.0681362 7.6507989 11.519955) with tilt (0.014087057 0.026399215 -0.0056695362) triclinic box = (-6.0681362 -7.6507989 -11.522822) to (6.0681362 7.6507989 11.522822) with tilt (0.014087057 0.026399215 -0.0056695362) triclinic box = (-6.0681362 -7.6507989 -11.522822) to (6.0681362 7.6507989 11.522822) with tilt (0.014090562 0.026399215 -0.0056695362) triclinic box = (-6.0681362 -7.6507989 -11.522822) to (6.0681362 7.6507989 11.522822) with tilt (0.014090562 0.026405784 -0.0056695362) triclinic box = (-6.0681362 -7.6507989 -11.522822) to (6.0681362 7.6507989 11.522822) with tilt (0.014090562 0.026405784 -0.0056709469) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29431526 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020646642 estimated relative force accuracy = 6.217675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0.30312794 -2.7416371 -9661.2588 -21964.937 -17649.236 727.21111 467.72753 -234.48676 -63.223654 -9534.9211 -21677.708 -17418.442 717.70156 461.61118 -231.42044 Loop time of 7.51e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166106 ave 166106 max 166106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166106 Ave neighs/atom = 471.89205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" 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 365.19364994944425007 found at scale 1.0009999999999998899 at step number 4 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 -6.0439843653326725814 $(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 -6.0439843653326725814 6.0439843653326725814 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 -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 $(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 -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 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 -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 $(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 -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 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 -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final 0.014034480625850305827 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final 0.014034480625850305827 xz final 0.026300685907335540764 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0439843653326725814 6.0439843653326725814 y final -7.6203479956688102703 7.6203479956688102703 z final -11.476959602891701806 11.476959602891701806 xy final 0.014034480625850305827 xz final 0.026300685907335540764 yz final -0.0056483759357633060022 remap Changing box ... triclinic box = (-6.0439844 -7.6507989 -11.522822) to (6.0439844 7.6507989 11.522822) with tilt (0.014090562 0.026405784 -0.0056709469) triclinic box = (-6.0439844 -7.620348 -11.522822) to (6.0439844 7.620348 11.522822) with tilt (0.014090562 0.026405784 -0.0056709469) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014090562 0.026405784 -0.0056709469) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014034481 0.026405784 -0.0056709469) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014034481 0.026300686 -0.0056709469) triclinic box = (-6.0439844 -7.620348 -11.47696) to (6.0439844 7.620348 11.47696) with tilt (0.014034481 0.026300686 -0.0056483759) # 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) = 0.29450969 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020427054 estimated relative force accuracy = 6.1515467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2511 0 -2.7424418 7188.4987 -6855.3651 -1443.231 537.53373 428.64245 -89.862518 -63.24221 7094.4966 -6765.7193 -1424.3583 530.50455 423.03721 -88.68741 2550 0 -2.7426283 -11.32208 15.960227 2.1610615 20.562281 163.82533 -6.5697265 -63.246512 -11.174024 15.75152 2.1328019 20.293394 161.68303 -6.483816 Loop time of 0.513359 on 1 procs for 39 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2422099812553 -63.2465115414607 -63.2465115414607 Force two-norm initial, final = 611.68448 5.4773375 Force max component initial, final = 437.44997 5.2590209 Final line search alpha, max atom move = 7.4277134e-08 3.90625e-07 Iterations, force evaluations = 39 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20996 | 0.20996 | 0.20996 | 0.0 | 40.90 Bond | 0.003274 | 0.003274 | 0.003274 | 0.0 | 0.64 Kspace | 0.10523 | 0.10523 | 0.10523 | 0.0 | 20.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011046 | 0.00011046 | 0.00011046 | 0.0 | 0.02 Other | | 0.1932 | | | 37.64 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 477.33523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450834 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020435968 estimated relative force accuracy = 6.1542312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2550 0.20089919 -2.7426283 -12.714413 14.102902 1.5752659 19.982271 164.06101 -6.2734796 -63.246512 -12.54815 13.918482 1.5546665 19.720968 161.91563 -6.1914429 2636 0.0022509485 -2.7427781 7891.2509 -1860.1346 2195.5526 405.06731 368.25065 -38.6358 -63.249966 7788.0591 -1835.8101 2166.842 399.77036 363.43514 -38.13057 Loop time of 0.438849 on 1 procs for 86 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2465115444815 -63.2499653159437 -63.2499661137615 Force two-norm initial, final = 55.315904 0.22715038 Force max component initial, final = 4.6328455 0.051908106 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 86 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29048 | 0.29048 | 0.29048 | 0.0 | 66.19 Bond | 0.003859 | 0.003859 | 0.003859 | 0.0 | 0.88 Kspace | 0.14154 | 0.14154 | 0.14154 | 0.0 | 32.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008414 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168054 ave 168054 max 168054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168054 Ave neighs/atom = 477.42614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 7 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.0641220950660965627 variable xhi_orig string $(xhi) variable xhi_orig string 6.0641220950660965627 variable ylo_orig string $(ylo) variable ylo_orig string -7.5955457280645273244 variable yhi_orig string $(yhi) variable yhi_orig string 7.5955457280645273244 variable zlo_orig string $(zlo) variable zlo_orig string -11.469302790276032056 variable zhi_orig string $(zhi) variable zhi_orig string 11.469302790276032056 variable xy_orig string $(xy) variable xy_orig string 0.019657938944406871951 variable xz_orig string $(xz) variable xz_orig string 0.032422257013392720426 variable yz_orig string $(yz) variable yz_orig string -0.0065037976799016414611 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 -6.033801484590766151 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 7.5575679994242044302 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 7.5575679994242044302 z final -11.411956276324652038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 7.5575679994242044302 z final -11.411956276324652038 11.411956276324652038 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 7.5575679994242044302 z final -11.411956276324652038 11.411956276324652038 xy final 0.019559649249684837174 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 7.5575679994242044302 z final -11.411956276324652038 11.411956276324652038 xy final 0.019559649249684837174 xz final 0.03226014572832575783 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.033801484590766151 6.033801484590766151 y final -7.5575679994242044302 7.5575679994242044302 z final -11.411956276324652038 11.411956276324652038 xy final 0.019559649249684837174 xz final 0.03226014572832575783 yz final -0.0064712786915021329112 remap Changing box ... triclinic box = (-6.0338015 -7.5955457 -11.469303) to (6.0338015 7.5955457 11.469303) with tilt (0.019657939 0.032422257 -0.0065037977) triclinic box = (-6.0338015 -7.557568 -11.469303) to (6.0338015 7.557568 11.469303) with tilt (0.019657939 0.032422257 -0.0065037977) triclinic box = (-6.0338015 -7.557568 -11.411956) to (6.0338015 7.557568 11.411956) with tilt (0.019657939 0.032422257 -0.0065037977) triclinic box = (-6.0338015 -7.557568 -11.411956) to (6.0338015 7.557568 11.411956) with tilt (0.019559649 0.032422257 -0.0065037977) triclinic box = (-6.0338015 -7.557568 -11.411956) to (6.0338015 7.557568 11.411956) with tilt (0.019559649 0.032260146 -0.0065037977) triclinic box = (-6.0338015 -7.557568 -11.411956) to (6.0338015 7.557568 11.411956) with tilt (0.019559649 0.032260146 -0.0064712787) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29475185 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020164147 estimated relative force accuracy = 6.0723731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.30342031 -2.7413622 29894.29 17835.491 23347.559 162.53551 320.30686 147.57622 -63.217314 29503.371 17602.261 23042.25 160.41007 316.11829 145.64641 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170666 ave 170666 max 170666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170666 Ave neighs/atom = 484.84659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23382.627045455497864 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 -6.0353175151145324051 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 7.5594668858562208413 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 7.5594668858562208413 z final -11.414823602022220683 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 7.5594668858562208413 z final -11.414823602022220683 11.414823602022220683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 7.5594668858562208413 z final -11.414823602022220683 11.414823602022220683 xy final 0.019564563734420937352 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 7.5594668858562208413 z final -11.414823602022220683 11.414823602022220683 xy final 0.019564563734420937352 xz final 0.032268251292579104572 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0353175151145324051 6.0353175151145324051 y final -7.5594668858562208413 7.5594668858562208413 z final -11.414823602022220683 11.414823602022220683 xy final 0.019564563734420937352 xz final 0.032268251292579104572 yz final -0.0064729046409221085989 remap Changing box ... triclinic box = (-6.0353175 -7.557568 -11.411956) to (6.0353175 7.557568 11.411956) with tilt (0.019559649 0.032260146 -0.0064712787) triclinic box = (-6.0353175 -7.5594669 -11.411956) to (6.0353175 7.5594669 11.411956) with tilt (0.019559649 0.032260146 -0.0064712787) triclinic box = (-6.0353175 -7.5594669 -11.414824) to (6.0353175 7.5594669 11.414824) with tilt (0.019559649 0.032260146 -0.0064712787) triclinic box = (-6.0353175 -7.5594669 -11.414824) to (6.0353175 7.5594669 11.414824) with tilt (0.019564564 0.032260146 -0.0064712787) triclinic box = (-6.0353175 -7.5594669 -11.414824) to (6.0353175 7.5594669 11.414824) with tilt (0.019564564 0.032268251 -0.0064712787) triclinic box = (-6.0353175 -7.5594669 -11.414824) to (6.0353175 7.5594669 11.414824) with tilt (0.019564564 0.032268251 -0.0064729046) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29473967 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020177658 estimated relative force accuracy = 6.0764418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.28826264 -2.7414889 28769.403 16827.114 22267.769 174.98739 322.9657 138.08376 -63.220236 28393.194 16607.07 21976.579 172.69913 318.74236 136.27807 Loop time of 8.12e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170506 ave 170506 max 170506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170506 Ave neighs/atom = 484.39205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22325.614129146637424 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 -6.0368335456382995474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 7.5613657722882372525 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 7.5613657722882372525 z final -11.417690927719791105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 7.5613657722882372525 z final -11.417690927719791105 11.417690927719791105 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 7.5613657722882372525 z final -11.417690927719791105 11.417690927719791105 xy final 0.019569478219157040999 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 7.5613657722882372525 z final -11.417690927719791105 11.417690927719791105 xy final 0.019569478219157040999 xz final 0.032276356856832458253 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0368335456382995474 6.0368335456382995474 y final -7.5613657722882372525 7.5613657722882372525 z final -11.417690927719791105 11.417690927719791105 xy final 0.019569478219157040999 xz final 0.032276356856832458253 yz final -0.0064745305903420842866 remap Changing box ... triclinic box = (-6.0368335 -7.5594669 -11.414824) to (6.0368335 7.5594669 11.414824) with tilt (0.019564564 0.032268251 -0.0064729046) triclinic box = (-6.0368335 -7.5613658 -11.414824) to (6.0368335 7.5613658 11.414824) with tilt (0.019564564 0.032268251 -0.0064729046) triclinic box = (-6.0368335 -7.5613658 -11.417691) to (6.0368335 7.5613658 11.417691) with tilt (0.019564564 0.032268251 -0.0064729046) triclinic box = (-6.0368335 -7.5613658 -11.417691) to (6.0368335 7.5613658 11.417691) with tilt (0.019569478 0.032268251 -0.0064729046) triclinic box = (-6.0368335 -7.5613658 -11.417691) to (6.0368335 7.5613658 11.417691) with tilt (0.019569478 0.032276357 -0.0064729046) triclinic box = (-6.0368335 -7.5613658 -11.417691) to (6.0368335 7.5613658 11.417691) with tilt (0.019569478 0.032276357 -0.0064745306) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29472749 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020191177 estimated relative force accuracy = 6.0805131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.27310512 -2.741607 27647.432 15821.424 21191.96 187.29801 325.45755 128.77157 -63.222961 27285.894 15614.531 20914.839 184.84876 321.20163 127.08766 Loop time of 7.92e-07 on 1 procs for 0 steps with 352 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170378 ave 170378 max 170378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170378 Ave neighs/atom = 484.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21271.754557951880997 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 -6.0383495761620658016 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 7.5632646587202536637 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 7.5632646587202536637 z final -11.420558253417359751 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 7.5632646587202536637 z final -11.420558253417359751 11.420558253417359751 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 7.5632646587202536637 z final -11.420558253417359751 11.420558253417359751 xy final 0.019574392703893144646 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 7.5632646587202536637 z final -11.420558253417359751 11.420558253417359751 xy final 0.019574392703893144646 xz final 0.032284462421085804995 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0383495761620658016 6.0383495761620658016 y final -7.5632646587202536637 7.5632646587202536637 z final -11.420558253417359751 11.420558253417359751 xy final 0.019574392703893144646 xz final 0.032284462421085804995 yz final -0.0064761565397620599743 remap Changing box ... triclinic box = (-6.0383496 -7.5613658 -11.417691) to (6.0383496 7.5613658 11.417691) with tilt (0.019569478 0.032276357 -0.0064745306) triclinic box = (-6.0383496 -7.5632647 -11.417691) to (6.0383496 7.5632647 11.417691) with tilt (0.019569478 0.032276357 -0.0064745306) triclinic box = (-6.0383496 -7.5632647 -11.420558) to (6.0383496 7.5632647 11.420558) with tilt (0.019569478 0.032276357 -0.0064745306) triclinic box = (-6.0383496 -7.5632647 -11.420558) to (6.0383496 7.5632647 11.420558) with tilt (0.019574393 0.032276357 -0.0064745306) triclinic box = (-6.0383496 -7.5632647 -11.420558) to (6.0383496 7.5632647 11.420558) with tilt (0.019574393 0.032284462 -0.0064745306) triclinic box = (-6.0383496 -7.5632647 -11.420558) to (6.0383496 7.5632647 11.420558) with tilt (0.019574393 0.032284462 -0.0064761565) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29471531 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020204705 estimated relative force accuracy = 6.0845869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.25794853 -2.7417219 26527.564 14818.123 20117.12 199.58169 328.0202 119.31689 -63.22561 26180.67 14624.351 19854.054 196.97181 323.73076 117.75661 Loop time of 7.72e-07 on 1 procs for 0 steps with 352 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170216 ave 170216 max 170216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170216 Ave neighs/atom = 483.56818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20219.691609337216505 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 -6.0398656066858320557 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 7.5651635451522691866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 7.5651635451522691866 z final -11.423425579114928397 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 7.5651635451522691866 z final -11.423425579114928397 11.423425579114928397 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 7.5651635451522691866 z final -11.423425579114928397 11.423425579114928397 xy final 0.019579307188629244824 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 7.5651635451522691866 z final -11.423425579114928397 11.423425579114928397 xy final 0.019579307188629244824 xz final 0.032292567985339151737 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0398656066858320557 6.0398656066858320557 y final -7.5651635451522691866 7.5651635451522691866 z final -11.423425579114928397 11.423425579114928397 xy final 0.019579307188629244824 xz final 0.032292567985339151737 yz final -0.0064777824891820347947 remap Changing box ... triclinic box = (-6.0398656 -7.5632647 -11.420558) to (6.0398656 7.5632647 11.420558) with tilt (0.019574393 0.032284462 -0.0064761565) triclinic box = (-6.0398656 -7.5651635 -11.420558) to (6.0398656 7.5651635 11.420558) with tilt (0.019574393 0.032284462 -0.0064761565) triclinic box = (-6.0398656 -7.5651635 -11.423426) to (6.0398656 7.5651635 11.423426) with tilt (0.019574393 0.032284462 -0.0064761565) triclinic box = (-6.0398656 -7.5651635 -11.423426) to (6.0398656 7.5651635 11.423426) with tilt (0.019579307 0.032284462 -0.0064761565) triclinic box = (-6.0398656 -7.5651635 -11.423426) to (6.0398656 7.5651635 11.423426) with tilt (0.019579307 0.032292568 -0.0064761565) triclinic box = (-6.0398656 -7.5651635 -11.423426) to (6.0398656 7.5651635 11.423426) with tilt (0.019579307 0.032292568 -0.0064777825) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29470313 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020218241 estimated relative force accuracy = 6.0886632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.24279265 -2.7418317 25410.442 13817.574 19043.852 211.84952 330.31024 109.91233 -63.228141 25078.157 13636.885 18794.82 209.07922 325.99086 108.47504 Loop time of 7.31e-07 on 1 procs for 0 steps with 352 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170086 ave 170086 max 170086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170086 Ave neighs/atom = 483.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19169.953874923197873 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 -6.0413816372095983098 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 7.5670624315842847096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 7.5670624315842847096 z final -11.426292904812497042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 7.5670624315842847096 z final -11.426292904812497042 11.426292904812497042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 7.5670624315842847096 z final -11.426292904812497042 11.426292904812497042 xy final 0.019584221673365345001 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 7.5670624315842847096 z final -11.426292904812497042 11.426292904812497042 xy final 0.019584221673365345001 xz final 0.032300673549592498479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0413816372095983098 6.0413816372095983098 y final -7.5670624315842847096 7.5670624315842847096 z final -11.426292904812497042 11.426292904812497042 xy final 0.019584221673365345001 xz final 0.032300673549592498479 yz final -0.0064794084386020104824 remap Changing box ... triclinic box = (-6.0413816 -7.5651635 -11.423426) to (6.0413816 7.5651635 11.423426) with tilt (0.019579307 0.032292568 -0.0064777825) triclinic box = (-6.0413816 -7.5670624 -11.423426) to (6.0413816 7.5670624 11.423426) with tilt (0.019579307 0.032292568 -0.0064777825) triclinic box = (-6.0413816 -7.5670624 -11.426293) to (6.0413816 7.5670624 11.426293) with tilt (0.019579307 0.032292568 -0.0064777825) triclinic box = (-6.0413816 -7.5670624 -11.426293) to (6.0413816 7.5670624 11.426293) with tilt (0.019584222 0.032292568 -0.0064777825) triclinic box = (-6.0413816 -7.5670624 -11.426293) to (6.0413816 7.5670624 11.426293) with tilt (0.019584222 0.032300674 -0.0064777825) triclinic box = (-6.0413816 -7.5670624 -11.426293) to (6.0413816 7.5670624 11.426293) with tilt (0.019584222 0.032300674 -0.0064794084) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29469095 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020231785 estimated relative force accuracy = 6.0927421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.2276389 -2.7419353 24296.068 12819.251 17973.178 224.06093 332.56608 100.45306 -63.230531 23978.355 12651.617 17738.147 221.13094 328.2172 99.139458 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169954 ave 169954 max 169954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169954 Ave neighs/atom = 482.82386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18122.706271356724756 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 -6.0428976677333654521 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 7.568961318016302009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 7.568961318016302009 z final -11.429160230510065688 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 7.568961318016302009 z final -11.429160230510065688 11.429160230510065688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 7.568961318016302009 z final -11.429160230510065688 11.429160230510065688 xy final 0.019589136158101448648 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 7.568961318016302009 z final -11.429160230510065688 11.429160230510065688 xy final 0.019589136158101448648 xz final 0.032308779113845845221 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0428976677333654521 6.0428976677333654521 y final -7.568961318016302009 7.568961318016302009 z final -11.429160230510065688 11.429160230510065688 xy final 0.019589136158101448648 xz final 0.032308779113845845221 yz final -0.0064810343880219861701 remap Changing box ... triclinic box = (-6.0428977 -7.5670624 -11.426293) to (6.0428977 7.5670624 11.426293) with tilt (0.019584222 0.032300674 -0.0064794084) triclinic box = (-6.0428977 -7.5689613 -11.426293) to (6.0428977 7.5689613 11.426293) with tilt (0.019584222 0.032300674 -0.0064794084) triclinic box = (-6.0428977 -7.5689613 -11.42916) to (6.0428977 7.5689613 11.42916) with tilt (0.019584222 0.032300674 -0.0064794084) triclinic box = (-6.0428977 -7.5689613 -11.42916) to (6.0428977 7.5689613 11.42916) with tilt (0.019589136 0.032300674 -0.0064794084) triclinic box = (-6.0428977 -7.5689613 -11.42916) to (6.0428977 7.5689613 11.42916) with tilt (0.019589136 0.032308779 -0.0064794084) triclinic box = (-6.0428977 -7.5689613 -11.42916) to (6.0428977 7.5689613 11.42916) with tilt (0.019589136 0.032308779 -0.0064810344) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29467877 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020245338 estimated relative force accuracy = 6.0968235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.21248446 -2.7420329 23184.441 11823.667 16904.664 236.27445 334.93475 91.166709 -63.23278 22881.265 11669.052 16683.606 233.18475 330.5549 89.974546 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169832 ave 169832 max 169832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169832 Ave neighs/atom = 482.47727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17077.974174000304629 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 -6.0444136982571317063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 7.570860204448317532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 7.570860204448317532 z final -11.43202755620763611 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 7.570860204448317532 z final -11.43202755620763611 11.43202755620763611 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 7.570860204448317532 z final -11.43202755620763611 11.43202755620763611 xy final 0.019594050642837548826 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 7.570860204448317532 z final -11.43202755620763611 11.43202755620763611 xy final 0.019594050642837548826 xz final 0.032316884678099191963 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0444136982571317063 6.0444136982571317063 y final -7.570860204448317532 7.570860204448317532 z final -11.43202755620763611 11.43202755620763611 xy final 0.019594050642837548826 xz final 0.032316884678099191963 yz final -0.0064826603374419609904 remap Changing box ... triclinic box = (-6.0444137 -7.5689613 -11.42916) to (6.0444137 7.5689613 11.42916) with tilt (0.019589136 0.032308779 -0.0064810344) triclinic box = (-6.0444137 -7.5708602 -11.42916) to (6.0444137 7.5708602 11.42916) with tilt (0.019589136 0.032308779 -0.0064810344) triclinic box = (-6.0444137 -7.5708602 -11.432028) to (6.0444137 7.5708602 11.432028) with tilt (0.019589136 0.032308779 -0.0064810344) triclinic box = (-6.0444137 -7.5708602 -11.432028) to (6.0444137 7.5708602 11.432028) with tilt (0.019594051 0.032308779 -0.0064810344) triclinic box = (-6.0444137 -7.5708602 -11.432028) to (6.0444137 7.5708602 11.432028) with tilt (0.019594051 0.032316885 -0.0064810344) triclinic box = (-6.0444137 -7.5708602 -11.432028) to (6.0444137 7.5708602 11.432028) with tilt (0.019594051 0.032316885 -0.0064826603) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946666 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000202589 estimated relative force accuracy = 6.1009075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.19733164 -2.7421244 22075.446 10830.698 15838.457 248.56173 337.3599 81.822912 -63.234891 21786.771 10689.068 15631.342 245.31136 332.94833 80.752936 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169698 ave 169698 max 169698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169698 Ave neighs/atom = 482.09659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16035.726734004392711 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 -6.0459297287808979604 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 7.5727590908803339431 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 7.5727590908803339431 z final -11.434894881905204755 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 7.5727590908803339431 z final -11.434894881905204755 11.434894881905204755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 7.5727590908803339431 z final -11.434894881905204755 11.434894881905204755 xy final 0.019598965127573652473 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 7.5727590908803339431 z final -11.434894881905204755 11.434894881905204755 xy final 0.019598965127573652473 xz final 0.032324990242352545644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0459297287808979604 6.0459297287808979604 y final -7.5727590908803339431 7.5727590908803339431 z final -11.434894881905204755 11.434894881905204755 xy final 0.019598965127573652473 xz final 0.032324990242352545644 yz final -0.0064842862868619366781 remap Changing box ... triclinic box = (-6.0459297 -7.5708602 -11.432028) to (6.0459297 7.5708602 11.432028) with tilt (0.019594051 0.032316885 -0.0064826603) triclinic box = (-6.0459297 -7.5727591 -11.432028) to (6.0459297 7.5727591 11.432028) with tilt (0.019594051 0.032316885 -0.0064826603) triclinic box = (-6.0459297 -7.5727591 -11.434895) to (6.0459297 7.5727591 11.434895) with tilt (0.019594051 0.032316885 -0.0064826603) triclinic box = (-6.0459297 -7.5727591 -11.434895) to (6.0459297 7.5727591 11.434895) with tilt (0.019598965 0.032316885 -0.0064826603) triclinic box = (-6.0459297 -7.5727591 -11.434895) to (6.0459297 7.5727591 11.434895) with tilt (0.019598965 0.03232499 -0.0064826603) triclinic box = (-6.0459297 -7.5727591 -11.434895) to (6.0459297 7.5727591 11.434895) with tilt (0.019598965 0.03232499 -0.0064842863) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465442 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002027247 estimated relative force accuracy = 6.1049941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.18217995 -2.7422095 20968.859 9839.9016 14775.405 260.76071 339.36149 72.712597 -63.236853 20694.655 9711.2279 14582.191 257.35081 334.92375 71.761754 Loop time of 7.81e-07 on 1 procs for 0 steps with 352 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169572 ave 169572 max 169572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169572 Ave neighs/atom = 481.73864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14996.024563308681536 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 -6.0474457593046642145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 7.5746579773123494661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 7.5746579773123494661 z final -11.437762207602773401 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 7.5746579773123494661 z final -11.437762207602773401 11.437762207602773401 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 7.5746579773123494661 z final -11.437762207602773401 11.437762207602773401 xy final 0.01960387961230975265 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 7.5746579773123494661 z final -11.437762207602773401 11.437762207602773401 xy final 0.01960387961230975265 xz final 0.032333095806605892386 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0474457593046642145 6.0474457593046642145 y final -7.5746579773123494661 7.5746579773123494661 z final -11.437762207602773401 11.437762207602773401 xy final 0.01960387961230975265 xz final 0.032333095806605892386 yz final -0.0064859122362819114985 remap Changing box ... triclinic box = (-6.0474458 -7.5727591 -11.434895) to (6.0474458 7.5727591 11.434895) with tilt (0.019598965 0.03232499 -0.0064842863) triclinic box = (-6.0474458 -7.574658 -11.434895) to (6.0474458 7.574658 11.434895) with tilt (0.019598965 0.03232499 -0.0064842863) triclinic box = (-6.0474458 -7.574658 -11.437762) to (6.0474458 7.574658 11.437762) with tilt (0.019598965 0.03232499 -0.0064842863) triclinic box = (-6.0474458 -7.574658 -11.437762) to (6.0474458 7.574658 11.437762) with tilt (0.01960388 0.03232499 -0.0064842863) triclinic box = (-6.0474458 -7.574658 -11.437762) to (6.0474458 7.574658 11.437762) with tilt (0.01960388 0.032333096 -0.0064842863) triclinic box = (-6.0474458 -7.574658 -11.437762) to (6.0474458 7.574658 11.437762) with tilt (0.01960388 0.032333096 -0.0064859122) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464224 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020286048 estimated relative force accuracy = 6.1090832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.16702898 -2.742289 19864.891 8851.5337 13714.671 272.84151 341.56946 63.230312 -63.238687 19605.123 8735.7845 13535.328 269.27364 337.10285 62.403466 Loop time of 8.01e-07 on 1 procs for 0 steps with 352 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169440 ave 169440 max 169440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169440 Ave neighs/atom = 481.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13958.745424362619815 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 -6.0489617898284313569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 7.5765568637443667654 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 7.5765568637443667654 z final -11.440629533300342047 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 7.5765568637443667654 z final -11.440629533300342047 11.440629533300342047 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 7.5765568637443667654 z final -11.440629533300342047 11.440629533300342047 xy final 0.019608794097045856297 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 7.5765568637443667654 z final -11.440629533300342047 11.440629533300342047 xy final 0.019608794097045856297 xz final 0.032341201370859239128 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0489617898284313569 6.0489617898284313569 y final -7.5765568637443667654 7.5765568637443667654 z final -11.440629533300342047 11.440629533300342047 xy final 0.019608794097045856297 xz final 0.032341201370859239128 yz final -0.0064875381857018880535 remap Changing box ... triclinic box = (-6.0489618 -7.574658 -11.437762) to (6.0489618 7.574658 11.437762) with tilt (0.01960388 0.032333096 -0.0064859122) triclinic box = (-6.0489618 -7.5765569 -11.437762) to (6.0489618 7.5765569 11.437762) with tilt (0.01960388 0.032333096 -0.0064859122) triclinic box = (-6.0489618 -7.5765569 -11.44063) to (6.0489618 7.5765569 11.44063) with tilt (0.01960388 0.032333096 -0.0064859122) triclinic box = (-6.0489618 -7.5765569 -11.44063) to (6.0489618 7.5765569 11.44063) with tilt (0.019608794 0.032333096 -0.0064859122) triclinic box = (-6.0489618 -7.5765569 -11.44063) to (6.0489618 7.5765569 11.44063) with tilt (0.019608794 0.032341201 -0.0064859122) triclinic box = (-6.0489618 -7.5765569 -11.44063) to (6.0489618 7.5765569 11.44063) with tilt (0.019608794 0.032341201 -0.0064875382) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463007 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020299635 estimated relative force accuracy = 6.1131748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.15187866 -2.7423626 18763.563 7865.6931 12656.176 284.97157 344.18741 53.922389 -63.240384 18518.197 7762.8355 12490.675 281.24507 339.68656 53.21726 Loop time of 9.01e-07 on 1 procs for 0 steps with 352 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169294 ave 169294 max 169294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169294 Ave neighs/atom = 480.94886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12923.902347201270459 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 -6.050477820352197611 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 7.5784557501763822884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 7.5784557501763822884 z final -11.443496858997910692 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 7.5784557501763822884 z final -11.443496858997910692 11.443496858997910692 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 7.5784557501763822884 z final -11.443496858997910692 11.443496858997910692 xy final 0.019613708581781956475 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 7.5784557501763822884 z final -11.443496858997910692 11.443496858997910692 xy final 0.019613708581781956475 xz final 0.03234930693511258587 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.050477820352197611 6.050477820352197611 y final -7.5784557501763822884 7.5784557501763822884 z final -11.443496858997910692 11.443496858997910692 xy final 0.019613708581781956475 xz final 0.03234930693511258587 yz final -0.0064891641351218628739 remap Changing box ... triclinic box = (-6.0504778 -7.5765569 -11.44063) to (6.0504778 7.5765569 11.44063) with tilt (0.019608794 0.032341201 -0.0064875382) triclinic box = (-6.0504778 -7.5784558 -11.44063) to (6.0504778 7.5784558 11.44063) with tilt (0.019608794 0.032341201 -0.0064875382) triclinic box = (-6.0504778 -7.5784558 -11.443497) to (6.0504778 7.5784558 11.443497) with tilt (0.019608794 0.032341201 -0.0064875382) triclinic box = (-6.0504778 -7.5784558 -11.443497) to (6.0504778 7.5784558 11.443497) with tilt (0.019613709 0.032341201 -0.0064875382) triclinic box = (-6.0504778 -7.5784558 -11.443497) to (6.0504778 7.5784558 11.443497) with tilt (0.019613709 0.032349307 -0.0064875382) triclinic box = (-6.0504778 -7.5784558 -11.443497) to (6.0504778 7.5784558 11.443497) with tilt (0.019613709 0.032349307 -0.0064891641) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461789 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002031323 estimated relative force accuracy = 6.117269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.13672939 -2.7424294 17665.312 6882.1695 11600.288 297.01062 346.96066 44.46296 -63.241924 17434.308 6792.1732 11448.594 293.12669 342.42355 43.881529 Loop time of 7.22e-07 on 1 procs for 0 steps with 352 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169156 ave 169156 max 169156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169156 Ave neighs/atom = 480.55682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11891.691777301160982 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 -6.0519938508759647533 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 7.5803546366083986996 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 7.5803546366083986996 z final -11.446364184695479338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 7.5803546366083986996 z final -11.446364184695479338 11.446364184695479338 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 7.5803546366083986996 z final -11.446364184695479338 11.446364184695479338 xy final 0.019618623066518056652 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 7.5803546366083986996 z final -11.446364184695479338 11.446364184695479338 xy final 0.019618623066518056652 xz final 0.032357412499365932612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0519938508759647533 6.0519938508759647533 y final -7.5803546366083986996 7.5803546366083986996 z final -11.446364184695479338 11.446364184695479338 xy final 0.019618623066518056652 xz final 0.032357412499365932612 yz final -0.0064907900845418385616 remap Changing box ... triclinic box = (-6.0519939 -7.5784558 -11.443497) to (6.0519939 7.5784558 11.443497) with tilt (0.019613709 0.032349307 -0.0064891641) triclinic box = (-6.0519939 -7.5803546 -11.443497) to (6.0519939 7.5803546 11.443497) with tilt (0.019613709 0.032349307 -0.0064891641) triclinic box = (-6.0519939 -7.5803546 -11.446364) to (6.0519939 7.5803546 11.446364) with tilt (0.019613709 0.032349307 -0.0064891641) triclinic box = (-6.0519939 -7.5803546 -11.446364) to (6.0519939 7.5803546 11.446364) with tilt (0.019618623 0.032349307 -0.0064891641) triclinic box = (-6.0519939 -7.5803546 -11.446364) to (6.0519939 7.5803546 11.446364) with tilt (0.019618623 0.032357412 -0.0064891641) triclinic box = (-6.0519939 -7.5803546 -11.446364) to (6.0519939 7.5803546 11.446364) with tilt (0.019618623 0.032357412 -0.0064907901) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460572 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020326834 estimated relative force accuracy = 6.1213657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.12158133 -2.7424928 16568.86 5901.0399 10545.598 309.17541 349.44611 35.049463 -63.243386 16352.194 5823.8735 10407.696 305.1324 344.8765 34.591131 Loop time of 7.62e-07 on 1 procs for 0 steps with 352 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169020 ave 169020 max 169020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169020 Ave neighs/atom = 480.17045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10861.254452536417375 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 -6.0535098813997310074 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 7.5822535230404142226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 7.5822535230404142226 z final -11.449231510393047984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 7.5822535230404142226 z final -11.449231510393047984 11.449231510393047984 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 7.5822535230404142226 z final -11.449231510393047984 11.449231510393047984 xy final 0.019623537551254160299 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 7.5822535230404142226 z final -11.449231510393047984 11.449231510393047984 xy final 0.019623537551254160299 xz final 0.032365518063619279354 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0535098813997310074 6.0535098813997310074 y final -7.5822535230404142226 7.5822535230404142226 z final -11.449231510393047984 11.449231510393047984 xy final 0.019623537551254160299 xz final 0.032365518063619279354 yz final -0.0064924160339618133819 remap Changing box ... triclinic box = (-6.0535099 -7.5803546 -11.446364) to (6.0535099 7.5803546 11.446364) with tilt (0.019618623 0.032357412 -0.0064907901) triclinic box = (-6.0535099 -7.5822535 -11.446364) to (6.0535099 7.5822535 11.446364) with tilt (0.019618623 0.032357412 -0.0064907901) triclinic box = (-6.0535099 -7.5822535 -11.449232) to (6.0535099 7.5822535 11.449232) with tilt (0.019618623 0.032357412 -0.0064907901) triclinic box = (-6.0535099 -7.5822535 -11.449232) to (6.0535099 7.5822535 11.449232) with tilt (0.019623538 0.032357412 -0.0064907901) triclinic box = (-6.0535099 -7.5822535 -11.449232) to (6.0535099 7.5822535 11.449232) with tilt (0.019623538 0.032365518 -0.0064907901) triclinic box = (-6.0535099 -7.5822535 -11.449232) to (6.0535099 7.5822535 11.449232) with tilt (0.019623538 0.032365518 -0.006492416) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459354 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020340446 estimated relative force accuracy = 6.125465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.10644151 -2.7425495 15475.197 4922.317 9493.521 321.32182 351.89391 25.667038 -63.244695 15272.832 4857.9491 9369.3767 317.11998 347.29229 25.331397 Loop time of 7.82e-07 on 1 procs for 0 steps with 352 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168898 ave 168898 max 168898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168898 Ave neighs/atom = 479.82386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9833.3859144072612253 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 -6.0550259119234981497 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 7.5841524094724306337 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 7.5841524094724306337 z final -11.452098836090618406 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 7.5841524094724306337 z final -11.452098836090618406 11.452098836090618406 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 7.5841524094724306337 z final -11.452098836090618406 11.452098836090618406 xy final 0.019628452035990263946 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 7.5841524094724306337 z final -11.452098836090618406 11.452098836090618406 xy final 0.019628452035990263946 xz final 0.032373623627872633035 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0550259119234981497 6.0550259119234981497 y final -7.5841524094724306337 7.5841524094724306337 z final -11.452098836090618406 11.452098836090618406 xy final 0.019628452035990263946 xz final 0.032373623627872633035 yz final -0.0064940419833817890696 remap Changing box ... triclinic box = (-6.0550259 -7.5822535 -11.449232) to (6.0550259 7.5822535 11.449232) with tilt (0.019623538 0.032365518 -0.006492416) triclinic box = (-6.0550259 -7.5841524 -11.449232) to (6.0550259 7.5841524 11.449232) with tilt (0.019623538 0.032365518 -0.006492416) triclinic box = (-6.0550259 -7.5841524 -11.452099) to (6.0550259 7.5841524 11.452099) with tilt (0.019623538 0.032365518 -0.006492416) triclinic box = (-6.0550259 -7.5841524 -11.452099) to (6.0550259 7.5841524 11.452099) with tilt (0.019628452 0.032365518 -0.006492416) triclinic box = (-6.0550259 -7.5841524 -11.452099) to (6.0550259 7.5841524 11.452099) with tilt (0.019628452 0.032373624 -0.006492416) triclinic box = (-6.0550259 -7.5841524 -11.452099) to (6.0550259 7.5841524 11.452099) with tilt (0.019628452 0.032373624 -0.006494042) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458137 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020354067 estimated relative force accuracy = 6.1295668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.091294722 -2.742599 14384.13 3946.1887 8444.7248 333.21137 354.23188 16.308911 -63.245836 14196.033 3894.5854 8334.2954 328.85405 349.59968 16.095644 Loop time of 1.002e-06 on 1 procs for 0 steps with 352 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168804 ave 168804 max 168804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168804 Ave neighs/atom = 479.55682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8808.3044884697173984 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 -6.0565419424472644039 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 7.5860512959044470449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 7.5860512959044470449 z final -11.454966161788187051 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 7.5860512959044470449 z final -11.454966161788187051 11.454966161788187051 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 7.5860512959044470449 z final -11.454966161788187051 11.454966161788187051 xy final 0.019633366520726364124 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 7.5860512959044470449 z final -11.454966161788187051 11.454966161788187051 xy final 0.019633366520726364124 xz final 0.032381729192125979777 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0565419424472644039 6.0565419424472644039 y final -7.5860512959044470449 7.5860512959044470449 z final -11.454966161788187051 11.454966161788187051 xy final 0.019633366520726364124 xz final 0.032381729192125979777 yz final -0.0064956679328017647573 remap Changing box ... triclinic box = (-6.0565419 -7.5841524 -11.452099) to (6.0565419 7.5841524 11.452099) with tilt (0.019628452 0.032373624 -0.006494042) triclinic box = (-6.0565419 -7.5860513 -11.452099) to (6.0565419 7.5860513 11.452099) with tilt (0.019628452 0.032373624 -0.006494042) triclinic box = (-6.0565419 -7.5860513 -11.454966) to (6.0565419 7.5860513 11.454966) with tilt (0.019628452 0.032373624 -0.006494042) triclinic box = (-6.0565419 -7.5860513 -11.454966) to (6.0565419 7.5860513 11.454966) with tilt (0.019633367 0.032373624 -0.006494042) triclinic box = (-6.0565419 -7.5860513 -11.454966) to (6.0565419 7.5860513 11.454966) with tilt (0.019633367 0.032381729 -0.006494042) triclinic box = (-6.0565419 -7.5860513 -11.454966) to (6.0565419 7.5860513 11.454966) with tilt (0.019633367 0.032381729 -0.0064956679) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2945692 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020367696 estimated relative force accuracy = 6.1336711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.076149382 -2.7426443 13295.64 2972.4523 7397.0108 345.16473 356.56057 7.3024928 -63.246879 13121.776 2933.5823 7300.2821 340.6511 351.89793 7.2070001 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168684 ave 168684 max 168684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168684 Ave neighs/atom = 479.21591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7785.2135735013689555 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 -6.058057972971030658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 7.5879501823364625679 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 7.5879501823364625679 z final -11.457833487485755697 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 7.5879501823364625679 z final -11.457833487485755697 11.457833487485755697 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 7.5879501823364625679 z final -11.457833487485755697 11.457833487485755697 xy final 0.019638281005462464301 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 7.5879501823364625679 z final -11.457833487485755697 11.457833487485755697 xy final 0.019638281005462464301 xz final 0.032389834756379326519 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.058057972971030658 6.058057972971030658 y final -7.5879501823364625679 7.5879501823364625679 z final -11.457833487485755697 11.457833487485755697 xy final 0.019638281005462464301 xz final 0.032389834756379326519 yz final -0.0064972938822217395777 remap Changing box ... triclinic box = (-6.058058 -7.5860513 -11.454966) to (6.058058 7.5860513 11.454966) with tilt (0.019633367 0.032381729 -0.0064956679) triclinic box = (-6.058058 -7.5879502 -11.454966) to (6.058058 7.5879502 11.454966) with tilt (0.019633367 0.032381729 -0.0064956679) triclinic box = (-6.058058 -7.5879502 -11.457833) to (6.058058 7.5879502 11.457833) with tilt (0.019633367 0.032381729 -0.0064956679) triclinic box = (-6.058058 -7.5879502 -11.457833) to (6.058058 7.5879502 11.457833) with tilt (0.019638281 0.032381729 -0.0064956679) triclinic box = (-6.058058 -7.5879502 -11.457833) to (6.058058 7.5879502 11.457833) with tilt (0.019638281 0.032389835 -0.0064956679) triclinic box = (-6.058058 -7.5879502 -11.457833) to (6.058058 7.5879502 11.457833) with tilt (0.019638281 0.032389835 -0.0064972939) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455702 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020381333 estimated relative force accuracy = 6.137778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.061004662 -2.7426819 12209.757 2001.1927 6352.6875 357.16839 359.00337 -1.9011082 -63.247748 12050.094 1975.0236 6269.6151 352.4978 354.30878 -1.8762479 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168540 ave 168540 max 168540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168540 Ave neighs/atom = 478.80682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6764.9107583837776474 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 -6.0595740034947969122 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 7.5898490687684789791 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 7.5898490687684789791 z final -11.460700813183324343 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 7.5898490687684789791 z final -11.460700813183324343 11.460700813183324343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 7.5898490687684789791 z final -11.460700813183324343 11.460700813183324343 xy final 0.019643195490198567948 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 7.5898490687684789791 z final -11.460700813183324343 11.460700813183324343 xy final 0.019643195490198567948 xz final 0.032397940320632673261 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0595740034947969122 6.0595740034947969122 y final -7.5898490687684789791 7.5898490687684789791 z final -11.460700813183324343 11.460700813183324343 xy final 0.019643195490198567948 xz final 0.032397940320632673261 yz final -0.0064989198316417152654 remap Changing box ... triclinic box = (-6.059574 -7.5879502 -11.457833) to (6.059574 7.5879502 11.457833) with tilt (0.019638281 0.032389835 -0.0064972939) triclinic box = (-6.059574 -7.5898491 -11.457833) to (6.059574 7.5898491 11.457833) with tilt (0.019638281 0.032389835 -0.0064972939) triclinic box = (-6.059574 -7.5898491 -11.460701) to (6.059574 7.5898491 11.460701) with tilt (0.019638281 0.032389835 -0.0064972939) triclinic box = (-6.059574 -7.5898491 -11.460701) to (6.059574 7.5898491 11.460701) with tilt (0.019643195 0.032389835 -0.0064972939) triclinic box = (-6.059574 -7.5898491 -11.460701) to (6.059574 7.5898491 11.460701) with tilt (0.019643195 0.03239794 -0.0064972939) triclinic box = (-6.059574 -7.5898491 -11.460701) to (6.059574 7.5898491 11.460701) with tilt (0.019643195 0.03239794 -0.0064989198) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454485 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002039498 estimated relative force accuracy = 6.1418875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.045860808 -2.7427136 11126.658 1032.3026 5310.5748 369.23673 361.27174 -10.9879 -63.248478 10981.157 1018.8035 5241.1299 364.40832 356.54749 -10.844214 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168428 ave 168428 max 168428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168428 Ave neighs/atom = 478.48864 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5747.0302681684261188 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 -6.0610900340185640545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 7.5917479552004953902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 7.5917479552004953902 z final -11.463568138880894764 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 7.5917479552004953902 z final -11.463568138880894764 11.463568138880894764 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 7.5917479552004953902 z final -11.463568138880894764 11.463568138880894764 xy final 0.019648109974934668126 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 7.5917479552004953902 z final -11.463568138880894764 11.463568138880894764 xy final 0.019648109974934668126 xz final 0.032406045884886026942 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0610900340185640545 6.0610900340185640545 y final -7.5917479552004953902 7.5917479552004953902 z final -11.463568138880894764 11.463568138880894764 xy final 0.019648109974934668126 xz final 0.032406045884886026942 yz final -0.0065005457810616909531 remap Changing box ... triclinic box = (-6.06109 -7.5898491 -11.460701) to (6.06109 7.5898491 11.460701) with tilt (0.019643195 0.03239794 -0.0064989198) triclinic box = (-6.06109 -7.591748 -11.460701) to (6.06109 7.591748 11.460701) with tilt (0.019643195 0.03239794 -0.0064989198) triclinic box = (-6.06109 -7.591748 -11.463568) to (6.06109 7.591748 11.463568) with tilt (0.019643195 0.03239794 -0.0064989198) triclinic box = (-6.06109 -7.591748 -11.463568) to (6.06109 7.591748 11.463568) with tilt (0.01964811 0.03239794 -0.0064989198) triclinic box = (-6.06109 -7.591748 -11.463568) to (6.06109 7.591748 11.463568) with tilt (0.01964811 0.032406046 -0.0064989198) triclinic box = (-6.06109 -7.591748 -11.463568) to (6.06109 7.591748 11.463568) with tilt (0.01964811 0.032406046 -0.0065005458) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453268 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020408634 estimated relative force accuracy = 6.1459995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.030706152 -2.7427399 10045.784 65.961451 4270.4818 381.09592 363.48975 -20.287857 -63.249084 9914.4178 65.098891 4214.6378 376.11243 358.73649 -20.022558 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168312 ave 168312 max 168312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168312 Ave neighs/atom = 478.15909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4731.3848334159565638 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 -6.0626060645423303086 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 7.5936468416325118014 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 7.5936468416325118014 z final -11.46643546457846341 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 7.5936468416325118014 z final -11.46643546457846341 11.46643546457846341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 7.5936468416325118014 z final -11.46643546457846341 11.46643546457846341 xy final 0.019653024459670771773 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 7.5936468416325118014 z final -11.46643546457846341 11.46643546457846341 xy final 0.019653024459670771773 xz final 0.032414151449139373684 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0626060645423303086 6.0626060645423303086 y final -7.5936468416325118014 7.5936468416325118014 z final -11.46643546457846341 11.46643546457846341 xy final 0.019653024459670771773 xz final 0.032414151449139373684 yz final -0.0065021717304816666408 remap Changing box ... triclinic box = (-6.0626061 -7.591748 -11.463568) to (6.0626061 7.591748 11.463568) with tilt (0.01964811 0.032406046 -0.0065005458) triclinic box = (-6.0626061 -7.5936468 -11.463568) to (6.0626061 7.5936468 11.463568) with tilt (0.01964811 0.032406046 -0.0065005458) triclinic box = (-6.0626061 -7.5936468 -11.466435) to (6.0626061 7.5936468 11.466435) with tilt (0.01964811 0.032406046 -0.0065005458) triclinic box = (-6.0626061 -7.5936468 -11.466435) to (6.0626061 7.5936468 11.466435) with tilt (0.019653024 0.032406046 -0.0065005458) triclinic box = (-6.0626061 -7.5936468 -11.466435) to (6.0626061 7.5936468 11.466435) with tilt (0.019653024 0.032414151 -0.0065005458) triclinic box = (-6.0626061 -7.5936468 -11.466435) to (6.0626061 7.5936468 11.466435) with tilt (0.019653024 0.032414151 -0.0065021717) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452051 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020422297 estimated relative force accuracy = 6.1501141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.015564491 -2.7427617 8967.3009 -898.26744 3232.0433 393.03722 365.70837 -29.475149 -63.249587 8850.0379 -886.52104 3189.7787 387.89757 360.9261 -29.089711 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168158 ave 168158 max 168158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168158 Ave neighs/atom = 477.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3717.7651936484012367 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 -6.0641220950660965627 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 7.5955457280645273244 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 7.5955457280645273244 z final -11.469302790276032056 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 7.5955457280645273244 z final -11.469302790276032056 11.469302790276032056 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 7.5955457280645273244 z final -11.469302790276032056 11.469302790276032056 xy final 0.019657938944406871951 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 7.5955457280645273244 z final -11.469302790276032056 11.469302790276032056 xy final 0.019657938944406871951 xz final 0.032422257013392720426 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0641220950660965627 6.0641220950660965627 y final -7.5955457280645273244 7.5955457280645273244 z final -11.469302790276032056 11.469302790276032056 xy final 0.019657938944406871951 xz final 0.032422257013392720426 yz final -0.0065037976799016414611 remap Changing box ... triclinic box = (-6.0641221 -7.5936468 -11.466435) to (6.0641221 7.5936468 11.466435) with tilt (0.019653024 0.032414151 -0.0065021717) triclinic box = (-6.0641221 -7.5955457 -11.466435) to (6.0641221 7.5955457 11.466435) with tilt (0.019653024 0.032414151 -0.0065021717) triclinic box = (-6.0641221 -7.5955457 -11.469303) to (6.0641221 7.5955457 11.469303) with tilt (0.019653024 0.032414151 -0.0065021717) triclinic box = (-6.0641221 -7.5955457 -11.469303) to (6.0641221 7.5955457 11.469303) with tilt (0.019657939 0.032414151 -0.0065021717) triclinic box = (-6.0641221 -7.5955457 -11.469303) to (6.0641221 7.5955457 11.469303) with tilt (0.019657939 0.032422257 -0.0065021717) triclinic box = (-6.0641221 -7.5955457 -11.469303) to (6.0641221 7.5955457 11.469303) with tilt (0.019657939 0.032422257 -0.0065037977) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450834 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020435968 estimated relative force accuracy = 6.1542312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.0022509485 -2.7427781 7891.2509 -1860.1346 2195.5526 405.06731 368.25065 -38.6358 -63.249966 7788.0591 -1835.8101 2166.842 399.77036 363.43514 -38.13057 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168062 ave 168062 max 168062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168062 Ave neighs/atom = 477.44886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2706.3636620129273069 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 -6.065638125589863705 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 7.5974446144965437355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 7.5974446144965437355 z final -11.472170115973602478 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 7.5974446144965437355 z final -11.472170115973602478 11.472170115973602478 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 7.5974446144965437355 z final -11.472170115973602478 11.472170115973602478 xy final 0.019662853429142975598 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 7.5974446144965437355 z final -11.472170115973602478 11.472170115973602478 xy final 0.019662853429142975598 xz final 0.032430362577646074107 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.065638125589863705 6.065638125589863705 y final -7.5974446144965437355 7.5974446144965437355 z final -11.472170115973602478 11.472170115973602478 xy final 0.019662853429142975598 xz final 0.032430362577646074107 yz final -0.0065054236293216171488 remap Changing box ... triclinic box = (-6.0656381 -7.5955457 -11.469303) to (6.0656381 7.5955457 11.469303) with tilt (0.019657939 0.032422257 -0.0065037977) triclinic box = (-6.0656381 -7.5974446 -11.469303) to (6.0656381 7.5974446 11.469303) with tilt (0.019657939 0.032422257 -0.0065037977) triclinic box = (-6.0656381 -7.5974446 -11.47217) to (6.0656381 7.5974446 11.47217) with tilt (0.019657939 0.032422257 -0.0065037977) triclinic box = (-6.0656381 -7.5974446 -11.47217) to (6.0656381 7.5974446 11.47217) with tilt (0.019662853 0.032422257 -0.0065037977) triclinic box = (-6.0656381 -7.5974446 -11.47217) to (6.0656381 7.5974446 11.47217) with tilt (0.019662853 0.032430363 -0.0065037977) triclinic box = (-6.0656381 -7.5974446 -11.47217) to (6.0656381 7.5974446 11.47217) with tilt (0.019662853 0.032430363 -0.0065054236) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29449617 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020449648 estimated relative force accuracy = 6.1583508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.014831792 -2.7427861 6817.7897 -2819.5004 1163.017 416.96387 370.62651 -47.622012 -63.250151 6728.6353 -2782.6306 1147.8086 411.51135 365.77993 -46.999272 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 337.8% 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 | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167958 ave 167958 max 167958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167958 Ave neighs/atom = 477.15341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1697.9377599173740236 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 -6.067154156113629071 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 7.5993435009285592585 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 7.5993435009285592585 z final -11.475037441671169347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 7.5993435009285592585 z final -11.475037441671169347 11.475037441671169347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 7.5993435009285592585 z final -11.475037441671169347 11.475037441671169347 xy final 0.019667767913879075775 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 7.5993435009285592585 z final -11.475037441671169347 11.475037441671169347 xy final 0.019667767913879075775 xz final 0.03243846814189941391 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.067154156113629071 6.067154156113629071 y final -7.5993435009285592585 7.5993435009285592585 z final -11.475037441671169347 11.475037441671169347 xy final 0.019667767913879075775 xz final 0.03243846814189941391 yz final -0.0065070495787415919692 remap Changing box ... triclinic box = (-6.0671542 -7.5974446 -11.47217) to (6.0671542 7.5974446 11.47217) with tilt (0.019662853 0.032430363 -0.0065054236) triclinic box = (-6.0671542 -7.5993435 -11.47217) to (6.0671542 7.5993435 11.47217) with tilt (0.019662853 0.032430363 -0.0065054236) triclinic box = (-6.0671542 -7.5993435 -11.475037) to (6.0671542 7.5993435 11.475037) with tilt (0.019662853 0.032430363 -0.0065054236) triclinic box = (-6.0671542 -7.5993435 -11.475037) to (6.0671542 7.5993435 11.475037) with tilt (0.019667768 0.032430363 -0.0065054236) triclinic box = (-6.0671542 -7.5993435 -11.475037) to (6.0671542 7.5993435 11.475037) with tilt (0.019667768 0.032438468 -0.0065054236) triclinic box = (-6.0671542 -7.5993435 -11.475037) to (6.0671542 7.5993435 11.475037) with tilt (0.019667768 0.032438468 -0.0065070496) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448401 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020463337 estimated relative force accuracy = 6.162473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.029856609 -2.7427905 5746.8161 -3776.4686 131.15065 428.96485 373.07224 -56.701876 -63.250251 5671.6665 -3727.0847 129.43563 423.35539 368.19367 -55.9604 Loop time of 6.71e-07 on 1 procs for 0 steps with 352 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167856 ave 167856 max 167856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167856 Ave neighs/atom = 476.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 691.33912811965058154 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 -6.0686701866373962133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final 0.019672682398615175953 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final 0.019672682398615175953 xz final 0.032446573706152767591 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final 0.019672682398615175953 xz final 0.032446573706152767591 yz final -0.0065086755281615676569 remap Changing box ... triclinic box = (-6.0686702 -7.5993435 -11.475037) to (6.0686702 7.5993435 11.475037) with tilt (0.019667768 0.032438468 -0.0065070496) triclinic box = (-6.0686702 -7.6012424 -11.475037) to (6.0686702 7.6012424 11.475037) with tilt (0.019667768 0.032438468 -0.0065070496) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019667768 0.032438468 -0.0065070496) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019672682 0.032438468 -0.0065070496) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019672682 0.032446574 -0.0065070496) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019672682 0.032446574 -0.0065086755) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447184 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020477033 estimated relative force accuracy = 6.1665978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.044994839 -2.7427902 4678.3849 -4731.2417 -899.29647 440.9469 375.41674 -65.838162 -63.250244 4617.207 -4669.3725 -887.53661 435.18076 370.50752 -64.977214 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167732 ave 167732 max 167732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167732 Ave neighs/atom = 476.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 313.23405291967958419 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 -6.0701862171611615793 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 7.6031412737925911927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 7.6031412737925911927 z final -11.480772093066306638 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 7.6031412737925911927 z final -11.480772093066306638 11.480772093066306638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 7.6031412737925911927 z final -11.480772093066306638 11.480772093066306638 xy final 0.01967759688335127613 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 7.6031412737925911927 z final -11.480772093066306638 11.480772093066306638 xy final 0.01967759688335127613 xz final 0.032454679270406107394 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0701862171611615793 6.0701862171611615793 y final -7.6031412737925911927 7.6031412737925911927 z final -11.480772093066306638 11.480772093066306638 xy final 0.01967759688335127613 xz final 0.032454679270406107394 yz final -0.0065103014775815424772 remap Changing box ... triclinic box = (-6.0701862 -7.6012424 -11.477905) to (6.0701862 7.6012424 11.477905) with tilt (0.019672682 0.032446574 -0.0065086755) triclinic box = (-6.0701862 -7.6031413 -11.477905) to (6.0701862 7.6031413 11.477905) with tilt (0.019672682 0.032446574 -0.0065086755) triclinic box = (-6.0701862 -7.6031413 -11.480772) to (6.0701862 7.6031413 11.480772) with tilt (0.019672682 0.032446574 -0.0065086755) triclinic box = (-6.0701862 -7.6031413 -11.480772) to (6.0701862 7.6031413 11.480772) with tilt (0.019677597 0.032446574 -0.0065086755) triclinic box = (-6.0701862 -7.6031413 -11.480772) to (6.0701862 7.6031413 11.480772) with tilt (0.019677597 0.032454679 -0.0065086755) triclinic box = (-6.0701862 -7.6031413 -11.480772) to (6.0701862 7.6031413 11.480772) with tilt (0.019677597 0.032454679 -0.0065103015) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29445967 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020490739 estimated relative force accuracy = 6.1707251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.060132188 -2.7427814 3612.3913 -5683.3648 -1925.8458 452.89505 378.12263 -75.208292 -63.250043 3565.1531 -5609.045 -1900.662 446.97266 373.17802 -74.224813 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167634 ave 167634 max 167634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167634 Ave neighs/atom = 476.23295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 7.6050401602246076038 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 7.6050401602246076038 z final -11.48363941876387706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 7.6050401602246076038 z final -11.48363941876387706 11.48363941876387706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 7.6050401602246076038 z final -11.48363941876387706 11.48363941876387706 xy final 0.019682511368087379777 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 7.6050401602246076038 z final -11.48363941876387706 11.48363941876387706 xy final 0.019682511368087379777 xz final 0.032462784834659461075 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0717022476849287216 6.0717022476849287216 y final -7.6050401602246076038 7.6050401602246076038 z final -11.48363941876387706 11.48363941876387706 xy final 0.019682511368087379777 xz final 0.032462784834659461075 yz final -0.0065119274270015181649 remap Changing box ... triclinic box = (-6.0717022 -7.6031413 -11.480772) to (6.0717022 7.6031413 11.480772) with tilt (0.019677597 0.032454679 -0.0065103015) triclinic box = (-6.0717022 -7.6050402 -11.480772) to (6.0717022 7.6050402 11.480772) with tilt (0.019677597 0.032454679 -0.0065103015) triclinic box = (-6.0717022 -7.6050402 -11.483639) to (6.0717022 7.6050402 11.483639) with tilt (0.019677597 0.032454679 -0.0065103015) triclinic box = (-6.0717022 -7.6050402 -11.483639) to (6.0717022 7.6050402 11.483639) with tilt (0.019682511 0.032454679 -0.0065103015) triclinic box = (-6.0717022 -7.6050402 -11.483639) to (6.0717022 7.6050402 11.483639) with tilt (0.019682511 0.032462785 -0.0065103015) triclinic box = (-6.0717022 -7.6050402 -11.483639) to (6.0717022 7.6050402 11.483639) with tilt (0.019682511 0.032462785 -0.0065119274) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944475 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020504452 estimated relative force accuracy = 6.1748549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.075268854 -2.7427685 2548.9129 -6633.1952 -2951.3547 464.70147 380.90423 -84.519934 -63.249744 2515.5815 -6546.4547 -2912.7606 458.62469 375.92325 -83.41469 Loop time of 5.51e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167528 ave 167528 max 167528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167528 Ave neighs/atom = 475.93182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 7.6069390466566249032 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 7.6069390466566249032 z final -11.486506744461447482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 7.6069390466566249032 z final -11.486506744461447482 11.486506744461447482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 7.6069390466566249032 z final -11.486506744461447482 11.486506744461447482 xy final 0.019687425852823483424 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 7.6069390466566249032 z final -11.486506744461447482 11.486506744461447482 xy final 0.019687425852823483424 xz final 0.032470890398912814756 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0732182782086958639 6.0732182782086958639 y final -7.6069390466566249032 7.6069390466566249032 z final -11.486506744461447482 11.486506744461447482 xy final 0.019687425852823483424 xz final 0.032470890398912814756 yz final -0.00651355337642149472 remap Changing box ... triclinic box = (-6.0732183 -7.6050402 -11.483639) to (6.0732183 7.6050402 11.483639) with tilt (0.019682511 0.032462785 -0.0065119274) triclinic box = (-6.0732183 -7.606939 -11.483639) to (6.0732183 7.606939 11.483639) with tilt (0.019682511 0.032462785 -0.0065119274) triclinic box = (-6.0732183 -7.606939 -11.486507) to (6.0732183 7.606939 11.486507) with tilt (0.019682511 0.032462785 -0.0065119274) triclinic box = (-6.0732183 -7.606939 -11.486507) to (6.0732183 7.606939 11.486507) with tilt (0.019687426 0.032462785 -0.0065119274) triclinic box = (-6.0732183 -7.606939 -11.486507) to (6.0732183 7.606939 11.486507) with tilt (0.019687426 0.03247089 -0.0065119274) triclinic box = (-6.0732183 -7.606939 -11.486507) to (6.0732183 7.606939 11.486507) with tilt (0.019687426 0.03247089 -0.0065135534) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29443534 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020518174 estimated relative force accuracy = 6.1789873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.090404431 -2.742751 1487.7169 -7580.8618 -3975.2534 476.58872 383.37907 -93.644739 -63.249341 1468.2624 -7481.7289 -3923.2701 470.3565 378.36572 -92.420172 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167390 ave 167390 max 167390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167390 Ave neighs/atom = 475.53977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 7.608837933088639538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 7.608837933088639538 z final -11.489374070159014352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 7.608837933088639538 z final -11.489374070159014352 11.489374070159014352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 7.608837933088639538 z final -11.489374070159014352 11.489374070159014352 xy final 0.019692340337559583602 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 7.608837933088639538 z final -11.489374070159014352 11.489374070159014352 xy final 0.019692340337559583602 xz final 0.032478995963166154559 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.074734308732462118 6.074734308732462118 y final -7.608837933088639538 7.608837933088639538 z final -11.489374070159014352 11.489374070159014352 xy final 0.019692340337559583602 xz final 0.032478995963166154559 yz final -0.006515179325841468673 remap Changing box ... triclinic box = (-6.0747343 -7.606939 -11.486507) to (6.0747343 7.606939 11.486507) with tilt (0.019687426 0.03247089 -0.0065135534) triclinic box = (-6.0747343 -7.6088379 -11.486507) to (6.0747343 7.6088379 11.486507) with tilt (0.019687426 0.03247089 -0.0065135534) triclinic box = (-6.0747343 -7.6088379 -11.489374) to (6.0747343 7.6088379 11.489374) with tilt (0.019687426 0.03247089 -0.0065135534) triclinic box = (-6.0747343 -7.6088379 -11.489374) to (6.0747343 7.6088379 11.489374) with tilt (0.01969234 0.03247089 -0.0065135534) triclinic box = (-6.0747343 -7.6088379 -11.489374) to (6.0747343 7.6088379 11.489374) with tilt (0.01969234 0.032478996 -0.0065135534) triclinic box = (-6.0747343 -7.6088379 -11.489374) to (6.0747343 7.6088379 11.489374) with tilt (0.01969234 0.032478996 -0.0065151793) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442317 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020531905 estimated relative force accuracy = 6.1831222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.10553197 -2.7427262 429.0505 -8525.8502 -4996.1581 488.58092 385.721 -102.71965 -63.24877 423.43992 -8414.3599 -4930.8247 482.19187 380.67703 -101.37641 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167286 ave 167286 max 167286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167286 Ave neighs/atom = 475.24432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 7.6107368195206559491 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 7.6107368195206559491 z final -11.492241395856584774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 7.6107368195206559491 z final -11.492241395856584774 11.492241395856584774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 7.6107368195206559491 z final -11.492241395856584774 11.492241395856584774 xy final 0.019697254822295687249 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 7.6107368195206559491 z final -11.492241395856584774 11.492241395856584774 xy final 0.019697254822295687249 xz final 0.03248710152741950824 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762503392562283722 6.0762503392562283722 y final -7.6107368195206559491 7.6107368195206559491 z final -11.492241395856584774 11.492241395856584774 xy final 0.019697254822295687249 xz final 0.03248710152741950824 yz final -0.0065168052752614443607 remap Changing box ... triclinic box = (-6.0762503 -7.6088379 -11.489374) to (6.0762503 7.6088379 11.489374) with tilt (0.01969234 0.032478996 -0.0065151793) triclinic box = (-6.0762503 -7.6107368 -11.489374) to (6.0762503 7.6107368 11.489374) with tilt (0.01969234 0.032478996 -0.0065151793) triclinic box = (-6.0762503 -7.6107368 -11.492241) to (6.0762503 7.6107368 11.492241) with tilt (0.01969234 0.032478996 -0.0065151793) triclinic box = (-6.0762503 -7.6107368 -11.492241) to (6.0762503 7.6107368 11.492241) with tilt (0.019697255 0.032478996 -0.0065151793) triclinic box = (-6.0762503 -7.6107368 -11.492241) to (6.0762503 7.6107368 11.492241) with tilt (0.019697255 0.032487102 -0.0065151793) triclinic box = (-6.0762503 -7.6107368 -11.492241) to (6.0762503 7.6107368 11.492241) with tilt (0.019697255 0.032487102 -0.0065168053) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441101 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020545644 estimated relative force accuracy = 6.1872597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.12066579 -2.742696 -627.2276 -9468.7968 -6014.9795 500.45637 388.18798 -111.75292 -63.248073 -619.02551 -9344.9758 -5936.3232 493.91204 383.11175 -110.29155 Loop time of 5.51e-07 on 1 procs for 0 steps with 352 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167172 ave 167172 max 167172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167172 Ave neighs/atom = 474.92045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 7.6126357059526732485 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 7.6126357059526732485 z final -11.495108721554153419 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 7.6126357059526732485 z final -11.495108721554153419 11.495108721554153419 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 7.6126357059526732485 z final -11.495108721554153419 11.495108721554153419 xy final 0.019702169307031787426 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 7.6126357059526732485 z final -11.495108721554153419 11.495108721554153419 xy final 0.019702169307031787426 xz final 0.032495207091672854982 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0777663697799955145 6.0777663697799955145 y final -7.6126357059526732485 7.6126357059526732485 z final -11.495108721554153419 11.495108721554153419 xy final 0.019702169307031787426 xz final 0.032495207091672854982 yz final -0.0065184312246814209157 remap Changing box ... triclinic box = (-6.0777664 -7.6107368 -11.492241) to (6.0777664 7.6107368 11.492241) with tilt (0.019697255 0.032487102 -0.0065168053) triclinic box = (-6.0777664 -7.6126357 -11.492241) to (6.0777664 7.6126357 11.492241) with tilt (0.019697255 0.032487102 -0.0065168053) triclinic box = (-6.0777664 -7.6126357 -11.495109) to (6.0777664 7.6126357 11.495109) with tilt (0.019697255 0.032487102 -0.0065168053) triclinic box = (-6.0777664 -7.6126357 -11.495109) to (6.0777664 7.6126357 11.495109) with tilt (0.019702169 0.032487102 -0.0065168053) triclinic box = (-6.0777664 -7.6126357 -11.495109) to (6.0777664 7.6126357 11.495109) with tilt (0.019702169 0.032495207 -0.0065168053) triclinic box = (-6.0777664 -7.6126357 -11.495109) to (6.0777664 7.6126357 11.495109) with tilt (0.019702169 0.032495207 -0.0065184312) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439885 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020559392 estimated relative force accuracy = 6.1913998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.13579933 -2.7426591 -1680.6731 -10409.662 -7031.0133 512.49809 390.75957 -120.83335 -63.247222 -1658.6954 -10273.537 -6939.0707 505.79629 385.64971 -119.25325 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167044 ave 167044 max 167044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167044 Ave neighs/atom = 474.55682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 7.6145345923846878833 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 7.6145345923846878833 z final -11.497976047251722065 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 7.6145345923846878833 z final -11.497976047251722065 11.497976047251722065 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 7.6145345923846878833 z final -11.497976047251722065 11.497976047251722065 xy final 0.019707083791767887604 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 7.6145345923846878833 z final -11.497976047251722065 11.497976047251722065 xy final 0.019707083791767887604 xz final 0.032503312655926201724 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0792824003037617686 6.0792824003037617686 y final -7.6145345923846878833 7.6145345923846878833 z final -11.497976047251722065 11.497976047251722065 xy final 0.019707083791767887604 xz final 0.032503312655926201724 yz final -0.0065200571741013948687 remap Changing box ... triclinic box = (-6.0792824 -7.6126357 -11.495109) to (6.0792824 7.6126357 11.495109) with tilt (0.019702169 0.032495207 -0.0065184312) triclinic box = (-6.0792824 -7.6145346 -11.495109) to (6.0792824 7.6145346 11.495109) with tilt (0.019702169 0.032495207 -0.0065184312) triclinic box = (-6.0792824 -7.6145346 -11.497976) to (6.0792824 7.6145346 11.497976) with tilt (0.019702169 0.032495207 -0.0065184312) triclinic box = (-6.0792824 -7.6145346 -11.497976) to (6.0792824 7.6145346 11.497976) with tilt (0.019707084 0.032495207 -0.0065184312) triclinic box = (-6.0792824 -7.6145346 -11.497976) to (6.0792824 7.6145346 11.497976) with tilt (0.019707084 0.032503313 -0.0065184312) triclinic box = (-6.0792824 -7.6145346 -11.497976) to (6.0792824 7.6145346 11.497976) with tilt (0.019707084 0.032503313 -0.0065200572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29438668 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020573148 estimated relative force accuracy = 6.1955424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.15093163 -2.7426178 -2731.9511 -11348.19 -8045.7031 524.57447 392.93439 -129.81099 -63.246269 -2696.2261 -11199.793 -7940.4916 517.71475 387.79609 -128.11349 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166910 ave 166910 max 166910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166910 Ave neighs/atom = 474.17614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 7.6164334788167051826 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 7.6164334788167051826 z final -11.50084337294929071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 7.6164334788167051826 z final -11.50084337294929071 11.50084337294929071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 7.6164334788167051826 z final -11.50084337294929071 11.50084337294929071 xy final 0.019711998276503991251 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 7.6164334788167051826 z final -11.50084337294929071 11.50084337294929071 xy final 0.019711998276503991251 xz final 0.032511418220179548466 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0807984308275289109 6.0807984308275289109 y final -7.6164334788167051826 7.6164334788167051826 z final -11.50084337294929071 11.50084337294929071 xy final 0.019711998276503991251 xz final 0.032511418220179548466 yz final -0.0065216831235213714238 remap Changing box ... triclinic box = (-6.0807984 -7.6145346 -11.497976) to (6.0807984 7.6145346 11.497976) with tilt (0.019707084 0.032503313 -0.0065200572) triclinic box = (-6.0807984 -7.6164335 -11.497976) to (6.0807984 7.6164335 11.497976) with tilt (0.019707084 0.032503313 -0.0065200572) triclinic box = (-6.0807984 -7.6164335 -11.500843) to (6.0807984 7.6164335 11.500843) with tilt (0.019707084 0.032503313 -0.0065200572) triclinic box = (-6.0807984 -7.6164335 -11.500843) to (6.0807984 7.6164335 11.500843) with tilt (0.019711998 0.032503313 -0.0065200572) triclinic box = (-6.0807984 -7.6164335 -11.500843) to (6.0807984 7.6164335 11.500843) with tilt (0.019711998 0.032511418 -0.0065200572) triclinic box = (-6.0807984 -7.6164335 -11.500843) to (6.0807984 7.6164335 11.500843) with tilt (0.019711998 0.032511418 -0.0065216831) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437452 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020586912 estimated relative force accuracy = 6.1996875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.16606295 -2.7425691 -3780.6649 -12283.911 -9057.5267 536.61471 395.18501 -138.88769 -63.245146 -3731.2262 -12123.277 -8939.0838 529.59754 390.01728 -137.07149 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166794 ave 166794 max 166794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166794 Ave neighs/atom = 473.84659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 7.6183323652487198174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 7.6183323652487198174 z final -11.503710698646859356 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 7.6183323652487198174 z final -11.503710698646859356 11.503710698646859356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 7.6183323652487198174 z final -11.503710698646859356 11.503710698646859356 xy final 0.019716912761240091428 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 7.6183323652487198174 z final -11.503710698646859356 11.503710698646859356 xy final 0.019716912761240091428 xz final 0.032519523784432895208 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823144613512942769 6.0823144613512942769 y final -7.6183323652487198174 7.6183323652487198174 z final -11.503710698646859356 11.503710698646859356 xy final 0.019716912761240091428 xz final 0.032519523784432895208 yz final -0.0065233090729413453768 remap Changing box ... triclinic box = (-6.0823145 -7.6164335 -11.500843) to (6.0823145 7.6164335 11.500843) with tilt (0.019711998 0.032511418 -0.0065216831) triclinic box = (-6.0823145 -7.6183324 -11.500843) to (6.0823145 7.6183324 11.500843) with tilt (0.019711998 0.032511418 -0.0065216831) triclinic box = (-6.0823145 -7.6183324 -11.503711) to (6.0823145 7.6183324 11.503711) with tilt (0.019711998 0.032511418 -0.0065216831) triclinic box = (-6.0823145 -7.6183324 -11.503711) to (6.0823145 7.6183324 11.503711) with tilt (0.019716913 0.032511418 -0.0065216831) triclinic box = (-6.0823145 -7.6183324 -11.503711) to (6.0823145 7.6183324 11.503711) with tilt (0.019716913 0.032519524 -0.0065216831) triclinic box = (-6.0823145 -7.6183324 -11.503711) to (6.0823145 7.6183324 11.503711) with tilt (0.019716913 0.032519524 -0.0065233091) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436236 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020600685 estimated relative force accuracy = 6.2038352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.18119326 -2.7425168 -4827.2464 -13217.507 -10068.582 548.60466 397.57806 -147.92816 -63.24394 -4764.1218 -13044.665 -9936.9176 541.4307 392.37903 -145.99374 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166662 ave 166662 max 166662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166662 Ave neighs/atom = 473.47159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 7.6202312516807371168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 7.6202312516807371168 z final -11.506578024344428002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 7.6202312516807371168 z final -11.506578024344428002 11.506578024344428002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 7.6202312516807371168 z final -11.506578024344428002 11.506578024344428002 xy final 0.019721827245976195075 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 7.6202312516807371168 z final -11.506578024344428002 11.506578024344428002 xy final 0.019721827245976195075 xz final 0.032527629348686248889 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0838304918750614192 6.0838304918750614192 y final -7.6202312516807371168 7.6202312516807371168 z final -11.506578024344428002 11.506578024344428002 xy final 0.019721827245976195075 xz final 0.032527629348686248889 yz final -0.0065249350223613219318 remap Changing box ... triclinic box = (-6.0838305 -7.6183324 -11.503711) to (6.0838305 7.6183324 11.503711) with tilt (0.019716913 0.032519524 -0.0065233091) triclinic box = (-6.0838305 -7.6202313 -11.503711) to (6.0838305 7.6202313 11.503711) with tilt (0.019716913 0.032519524 -0.0065233091) triclinic box = (-6.0838305 -7.6202313 -11.506578) to (6.0838305 7.6202313 11.506578) with tilt (0.019716913 0.032519524 -0.0065233091) triclinic box = (-6.0838305 -7.6202313 -11.506578) to (6.0838305 7.6202313 11.506578) with tilt (0.019721827 0.032519524 -0.0065233091) triclinic box = (-6.0838305 -7.6202313 -11.506578) to (6.0838305 7.6202313 11.506578) with tilt (0.019721827 0.032527629 -0.0065233091) triclinic box = (-6.0838305 -7.6202313 -11.506578) to (6.0838305 7.6202313 11.506578) with tilt (0.019721827 0.032527629 -0.006524935) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2943502 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020614467 estimated relative force accuracy = 6.2079854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.19632239 -2.742457 -5871.0654 -14149.036 -11076.163 560.71991 399.97484 -157.1227 -63.242562 -5794.2911 -13964.012 -10931.323 553.38753 394.74448 -155.06805 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166556 ave 166556 max 166556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166556 Ave neighs/atom = 473.17045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 7.6221301381127535279 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 7.6221301381127535279 z final -11.509445350041998424 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 7.6221301381127535279 z final -11.509445350041998424 11.509445350041998424 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 7.6221301381127535279 z final -11.509445350041998424 11.509445350041998424 xy final 0.019726741730712298722 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 7.6221301381127535279 z final -11.509445350041998424 11.509445350041998424 xy final 0.019726741730712298722 xz final 0.032535734912939595631 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0853465223988285615 6.0853465223988285615 y final -7.6221301381127535279 7.6221301381127535279 z final -11.509445350041998424 11.509445350041998424 xy final 0.019726741730712298722 xz final 0.032535734912939595631 yz final -0.0065265609717812976195 remap Changing box ... triclinic box = (-6.0853465 -7.6202313 -11.506578) to (6.0853465 7.6202313 11.506578) with tilt (0.019721827 0.032527629 -0.006524935) triclinic box = (-6.0853465 -7.6221301 -11.506578) to (6.0853465 7.6221301 11.506578) with tilt (0.019721827 0.032527629 -0.006524935) triclinic box = (-6.0853465 -7.6221301 -11.509445) to (6.0853465 7.6221301 11.509445) with tilt (0.019721827 0.032527629 -0.006524935) triclinic box = (-6.0853465 -7.6221301 -11.509445) to (6.0853465 7.6221301 11.509445) with tilt (0.019726742 0.032527629 -0.006524935) triclinic box = (-6.0853465 -7.6221301 -11.509445) to (6.0853465 7.6221301 11.509445) with tilt (0.019726742 0.032535735 -0.006524935) triclinic box = (-6.0853465 -7.6221301 -11.509445) to (6.0853465 7.6221301 11.509445) with tilt (0.019726742 0.032535735 -0.006526561) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29433804 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020628257 estimated relative force accuracy = 6.2121382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.21145113 -2.7423921 -6912.271 -15078.3 -12082.396 573.00977 402.33917 -166.07985 -63.241065 -6821.881 -14881.125 -11924.397 565.51667 397.07789 -163.90806 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166450 ave 166450 max 166450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166450 Ave neighs/atom = 472.86932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 7.6240290245447690509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 7.6240290245447690509 z final -11.512312675739567069 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 7.6240290245447690509 z final -11.512312675739567069 11.512312675739567069 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 7.6240290245447690509 z final -11.512312675739567069 11.512312675739567069 xy final 0.019731656215448395431 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 7.6240290245447690509 z final -11.512312675739567069 11.512312675739567069 xy final 0.019731656215448395431 xz final 0.032543840477192942373 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0868625529225939275 6.0868625529225939275 y final -7.6240290245447690509 7.6240290245447690509 z final -11.512312675739567069 11.512312675739567069 xy final 0.019731656215448395431 xz final 0.032543840477192942373 yz final -0.0065281869212012724399 remap Changing box ... triclinic box = (-6.0868626 -7.6221301 -11.509445) to (6.0868626 7.6221301 11.509445) with tilt (0.019726742 0.032535735 -0.006526561) triclinic box = (-6.0868626 -7.624029 -11.509445) to (6.0868626 7.624029 11.509445) with tilt (0.019726742 0.032535735 -0.006526561) triclinic box = (-6.0868626 -7.624029 -11.512313) to (6.0868626 7.624029 11.512313) with tilt (0.019726742 0.032535735 -0.006526561) triclinic box = (-6.0868626 -7.624029 -11.512313) to (6.0868626 7.624029 11.512313) with tilt (0.019731656 0.032535735 -0.006526561) triclinic box = (-6.0868626 -7.624029 -11.512313) to (6.0868626 7.624029 11.512313) with tilt (0.019731656 0.03254384 -0.006526561) triclinic box = (-6.0868626 -7.624029 -11.512313) to (6.0868626 7.624029 11.512313) with tilt (0.019731656 0.03254384 -0.0065281869) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29432588 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020642055 estimated relative force accuracy = 6.2162935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.22656758 -2.7423229 -7951.7293 -16005.364 -13086.817 584.87026 404.66836 -174.89392 -63.239469 -7847.7467 -15796.066 -12915.684 577.22206 399.37662 -172.60688 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166326 ave 166326 max 166326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166326 Ave neighs/atom = 472.51705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 7.6259279109767854621 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 7.6259279109767854621 z final -11.515180001437135715 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 7.6259279109767854621 z final -11.515180001437135715 11.515180001437135715 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 7.6259279109767854621 z final -11.515180001437135715 11.515180001437135715 xy final 0.019736570700184499078 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 7.6259279109767854621 z final -11.515180001437135715 11.515180001437135715 xy final 0.019736570700184499078 xz final 0.032551946041446289115 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0883785834463610698 6.0883785834463610698 y final -7.6259279109767854621 7.6259279109767854621 z final -11.515180001437135715 11.515180001437135715 xy final 0.019736570700184499078 xz final 0.032551946041446289115 yz final -0.0065298128706212481276 remap Changing box ... triclinic box = (-6.0883786 -7.624029 -11.512313) to (6.0883786 7.624029 11.512313) with tilt (0.019731656 0.03254384 -0.0065281869) triclinic box = (-6.0883786 -7.6259279 -11.512313) to (6.0883786 7.6259279 11.512313) with tilt (0.019731656 0.03254384 -0.0065281869) triclinic box = (-6.0883786 -7.6259279 -11.51518) to (6.0883786 7.6259279 11.51518) with tilt (0.019731656 0.03254384 -0.0065281869) triclinic box = (-6.0883786 -7.6259279 -11.51518) to (6.0883786 7.6259279 11.51518) with tilt (0.019736571 0.03254384 -0.0065281869) triclinic box = (-6.0883786 -7.6259279 -11.51518) to (6.0883786 7.6259279 11.51518) with tilt (0.019736571 0.032551946 -0.0065281869) triclinic box = (-6.0883786 -7.6259279 -11.51518) to (6.0883786 7.6259279 11.51518) with tilt (0.019736571 0.032551946 -0.0065298129) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29431372 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020655862 estimated relative force accuracy = 6.2204514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.24169463 -2.7422479 -8988.8279 -16930.462 -14088.824 596.73868 407.10234 -183.61845 -63.237739 -8871.2834 -16709.067 -13904.588 588.93529 401.77877 -181.21732 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166218 ave 166218 max 166218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166218 Ave neighs/atom = 472.21023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 7.6278267974088018732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 7.6278267974088018732 z final -11.518047327134706137 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 7.6278267974088018732 z final -11.518047327134706137 11.518047327134706137 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 7.6278267974088018732 z final -11.518047327134706137 11.518047327134706137 xy final 0.019741485184920602725 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 7.6278267974088018732 z final -11.518047327134706137 11.518047327134706137 xy final 0.019741485184920602725 xz final 0.032560051605699642796 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0898946139701282121 6.0898946139701282121 y final -7.6278267974088018732 7.6278267974088018732 z final -11.518047327134706137 11.518047327134706137 xy final 0.019741485184920602725 xz final 0.032560051605699642796 yz final -0.0065314388200412238153 remap Changing box ... triclinic box = (-6.0898946 -7.6259279 -11.51518) to (6.0898946 7.6259279 11.51518) with tilt (0.019736571 0.032551946 -0.0065298129) triclinic box = (-6.0898946 -7.6278268 -11.51518) to (6.0898946 7.6278268 11.51518) with tilt (0.019736571 0.032551946 -0.0065298129) triclinic box = (-6.0898946 -7.6278268 -11.518047) to (6.0898946 7.6278268 11.518047) with tilt (0.019736571 0.032551946 -0.0065298129) triclinic box = (-6.0898946 -7.6278268 -11.518047) to (6.0898946 7.6278268 11.518047) with tilt (0.019741485 0.032551946 -0.0065298129) triclinic box = (-6.0898946 -7.6278268 -11.518047) to (6.0898946 7.6278268 11.518047) with tilt (0.019741485 0.032560052 -0.0065298129) triclinic box = (-6.0898946 -7.6278268 -11.518047) to (6.0898946 7.6278268 11.518047) with tilt (0.019741485 0.032560052 -0.0065314388) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29430156 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020669677 estimated relative force accuracy = 6.2246118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.25682069 -2.7421678 -10023.418 -17853.172 -15089.467 608.93195 409.80478 -192.3252 -63.235892 -9892.3446 -17619.711 -14892.146 600.96911 404.44587 -189.81021 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166094 ave 166094 max 166094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166094 Ave neighs/atom = 471.85795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 7.6297256838408173962 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 7.6297256838408173962 z final -11.520914652832273006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 7.6297256838408173962 z final -11.520914652832273006 11.520914652832273006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 7.6297256838408173962 z final -11.520914652832273006 11.520914652832273006 xy final 0.019746399669656702902 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 7.6297256838408173962 z final -11.520914652832273006 11.520914652832273006 xy final 0.019746399669656702902 xz final 0.032568157169952982599 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091410644493893578 6.091410644493893578 y final -7.6297256838408173962 7.6297256838408173962 z final -11.520914652832273006 11.520914652832273006 xy final 0.019746399669656702902 xz final 0.032568157169952982599 yz final -0.0065330647694611986356 remap Changing box ... triclinic box = (-6.0914106 -7.6278268 -11.518047) to (6.0914106 7.6278268 11.518047) with tilt (0.019741485 0.032560052 -0.0065314388) triclinic box = (-6.0914106 -7.6297257 -11.518047) to (6.0914106 7.6297257 11.518047) with tilt (0.019741485 0.032560052 -0.0065314388) triclinic box = (-6.0914106 -7.6297257 -11.520915) to (6.0914106 7.6297257 11.520915) with tilt (0.019741485 0.032560052 -0.0065314388) triclinic box = (-6.0914106 -7.6297257 -11.520915) to (6.0914106 7.6297257 11.520915) with tilt (0.0197464 0.032560052 -0.0065314388) triclinic box = (-6.0914106 -7.6297257 -11.520915) to (6.0914106 7.6297257 11.520915) with tilt (0.0197464 0.032568157 -0.0065314388) triclinic box = (-6.0914106 -7.6297257 -11.520915) to (6.0914106 7.6297257 11.520915) with tilt (0.0197464 0.032568157 -0.0065330648) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2942894 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020683501 estimated relative force accuracy = 6.2287748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.27194669 -2.7420828 -11055.931 -18773.972 -16088 620.77042 412.23991 -201.44146 -63.233931 -10911.356 -18528.47 -15877.622 612.65277 406.84916 -198.80727 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165962 ave 165962 max 165962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165962 Ave neighs/atom = 471.48295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 7.6316245702728338074 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 7.6316245702728338074 z final -11.523781978529843428 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 7.6316245702728338074 z final -11.523781978529843428 11.523781978529843428 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 7.6316245702728338074 z final -11.523781978529843428 11.523781978529843428 xy final 0.019751314154392806549 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 7.6316245702728338074 z final -11.523781978529843428 11.523781978529843428 xy final 0.019751314154392806549 xz final 0.03257626273420633628 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0929266750176607204 6.0929266750176607204 y final -7.6316245702728338074 7.6316245702728338074 z final -11.523781978529843428 11.523781978529843428 xy final 0.019751314154392806549 xz final 0.03257626273420633628 yz final -0.0065346907188811743233 remap Changing box ... triclinic box = (-6.0929267 -7.6297257 -11.520915) to (6.0929267 7.6297257 11.520915) with tilt (0.0197464 0.032568157 -0.0065330648) triclinic box = (-6.0929267 -7.6316246 -11.520915) to (6.0929267 7.6316246 11.520915) with tilt (0.0197464 0.032568157 -0.0065330648) triclinic box = (-6.0929267 -7.6316246 -11.523782) to (6.0929267 7.6316246 11.523782) with tilt (0.0197464 0.032568157 -0.0065330648) triclinic box = (-6.0929267 -7.6316246 -11.523782) to (6.0929267 7.6316246 11.523782) with tilt (0.019751314 0.032568157 -0.0065330648) triclinic box = (-6.0929267 -7.6316246 -11.523782) to (6.0929267 7.6316246 11.523782) with tilt (0.019751314 0.032576263 -0.0065330648) triclinic box = (-6.0929267 -7.6316246 -11.523782) to (6.0929267 7.6316246 11.523782) with tilt (0.019751314 0.032576263 -0.0065346907) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29427725 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020697333 estimated relative force accuracy = 6.2329403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.28707096 -2.7419913 -12085.996 -19692.434 -17084.063 632.42951 414.6013 -210.28562 -63.231823 -11927.951 -19434.922 -16860.659 624.1594 409.17967 -207.53578 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165854 ave 165854 max 165854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165854 Ave neighs/atom = 471.17614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 7.6335234567048493304 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 7.6335234567048493304 z final -11.526649304227410298 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 7.6335234567048493304 z final -11.526649304227410298 11.526649304227410298 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 7.6335234567048493304 z final -11.526649304227410298 11.526649304227410298 xy final 0.019756228639128903257 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 7.6335234567048493304 z final -11.526649304227410298 11.526649304227410298 xy final 0.019756228639128903257 xz final 0.032584368298459683022 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0944427055414260863 6.0944427055414260863 y final -7.6335234567048493304 7.6335234567048493304 z final -11.526649304227410298 11.526649304227410298 xy final 0.019756228639128903257 xz final 0.032584368298459683022 yz final -0.0065363166683011491437 remap Changing box ... triclinic box = (-6.0944427 -7.6316246 -11.523782) to (6.0944427 7.6316246 11.523782) with tilt (0.019751314 0.032576263 -0.0065346907) triclinic box = (-6.0944427 -7.6335235 -11.523782) to (6.0944427 7.6335235 11.523782) with tilt (0.019751314 0.032576263 -0.0065346907) triclinic box = (-6.0944427 -7.6335235 -11.526649) to (6.0944427 7.6335235 11.526649) with tilt (0.019751314 0.032576263 -0.0065346907) triclinic box = (-6.0944427 -7.6335235 -11.526649) to (6.0944427 7.6335235 11.526649) with tilt (0.019756229 0.032576263 -0.0065346907) triclinic box = (-6.0944427 -7.6335235 -11.526649) to (6.0944427 7.6335235 11.526649) with tilt (0.019756229 0.032584368 -0.0065346907) triclinic box = (-6.0944427 -7.6335235 -11.526649) to (6.0944427 7.6335235 11.526649) with tilt (0.019756229 0.032584368 -0.0065363167) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29426509 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020711174 estimated relative force accuracy = 6.2371084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0.3021943 -2.7418946 -13113.683 -20608.575 -18078.481 644.18156 416.96077 -219.3532 -63.229593 -12942.198 -20339.083 -17842.073 635.75777 411.50829 -216.48478 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165762 ave 165762 max 165762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165762 Ave neighs/atom = 470.91477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 313.23405291967958419 found at scale 1.0007500000000000284 at step number 3 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 -6.0686701866373962133 $(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 -6.0686701866373962133 6.0686701866373962133 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 -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 $(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 -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 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 -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 $(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 -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 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 -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final 0.019672682398615175953 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final 0.019672682398615175953 xz final 0.032446573706152767591 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0686701866373962133 6.0686701866373962133 y final -7.6012423873605756697 7.6012423873605756697 z final -11.477904767368739769 11.477904767368739769 xy final 0.019672682398615175953 xz final 0.032446573706152767591 yz final -0.0065086755281615676569 remap Changing box ... triclinic box = (-6.0686702 -7.6335235 -11.526649) to (6.0686702 7.6335235 11.526649) with tilt (0.019756229 0.032584368 -0.0065363167) triclinic box = (-6.0686702 -7.6012424 -11.526649) to (6.0686702 7.6012424 11.526649) with tilt (0.019756229 0.032584368 -0.0065363167) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019756229 0.032584368 -0.0065363167) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019672682 0.032584368 -0.0065363167) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019672682 0.032446574 -0.0065363167) triclinic box = (-6.0686702 -7.6012424 -11.477905) to (6.0686702 7.6012424 11.477905) with tilt (0.019672682 0.032446574 -0.0065086755) # 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) = 0.29447184 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020477033 estimated relative force accuracy = 6.1665978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2636 0 -2.7427902 4678.3849 -4731.2417 -899.29647 440.9469 375.41674 -65.838162 -63.250244 4617.207 -4669.3725 -887.53661 435.18076 370.50752 -64.977214 2661 0 -2.7428735 -32.677246 37.556469 6.2915635 34.091491 169.6306 -7.6077985 -63.252167 -32.249935 37.065353 6.2092904 33.645685 167.41239 -7.5083134 Loop time of 0.289408 on 1 procs for 25 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2502444112673 -63.2521671133445 -63.2521671133445 Force two-norm initial, final = 410.11079 6.4763772 Force max component initial, final = 288.53625 5.475275 Final line search alpha, max atom move = 7.1343448e-08 3.90625e-07 Iterations, force evaluations = 25 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12011 | 0.12011 | 0.12011 | 0.0 | 41.50 Bond | 0.0018062 | 0.0018062 | 0.0018062 | 0.0 | 0.62 Kspace | 0.059752 | 0.059752 | 0.059752 | 0.0 | 20.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088144 | 0.00088144 | 0.00088144 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1596e-05 | 6.1596e-05 | 6.1596e-05 | 0.0 | 0.02 Other | | 0.1068 | | | 36.90 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167732 ave 167732 max 167732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167732 Ave neighs/atom = 476.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446964 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020486078 estimated relative force accuracy = 6.1693216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2661 0.13642581 -2.7428735 -33.764869 36.082031 5.7555115 33.588382 169.86741 -7.3475367 -63.252167 -33.323335 35.610196 5.6802483 33.149156 167.6461 -7.2514549 2741 0.0023659443 -2.7429452 5379.4545 -1211.7651 1647.7492 309.4038 327.93866 -28.174131 -63.253819 5309.1089 -1195.9192 1626.202 305.35781 323.65029 -27.805705 Loop time of 0.405766 on 1 procs for 80 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2521671182339 -63.2538177066364 -63.2538190465172 Force two-norm initial, final = 37.84056 0.21475012 Force max component initial, final = 3.146054 0.054559972 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 80 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26653 | 0.26653 | 0.26653 | 0.0 | 65.69 Bond | 0.0036286 | 0.0036286 | 0.0036286 | 0.0 | 0.89 Kspace | 0.1328 | 0.1328 | 0.1328 | 0.0 | 32.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007996 | | | 0.20 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167826 ave 167826 max 167826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167826 Ave neighs/atom = 476.77841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 8 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.0820303504258346194 variable xhi_orig string $(xhi) variable xhi_orig string 6.0820303504258346194 variable ylo_orig string $(ylo) variable ylo_orig string -7.5841083861394009702 variable yhi_orig string $(yhi) variable yhi_orig string 7.5841083861394009702 variable zlo_orig string $(zlo) variable zlo_orig string -11.473170433754134478 variable zhi_orig string $(zhi) variable zhi_orig string 11.473170433754134478 variable xy_orig string $(xy) variable xy_orig string 0.024206397628778110465 variable xz_orig string $(xz) variable xz_orig string 0.037090325627328876723 variable yz_orig string $(yz) variable yz_orig string -0.0071412552290809876848 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 -6.0516201986737057084 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 7.5461878442087035879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 7.5461878442087035879 z final -11.415804581585364375 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 7.5461878442087035879 z final -11.415804581585364375 11.415804581585364375 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 7.5461878442087035879 z final -11.415804581585364375 11.415804581585364375 xy final 0.024085365640634220225 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 7.5461878442087035879 z final -11.415804581585364375 11.415804581585364375 xy final 0.024085365640634220225 xz final 0.036904873999192233658 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0516201986737057084 6.0516201986737057084 y final -7.5461878442087035879 7.5461878442087035879 z final -11.415804581585364375 11.415804581585364375 xy final 0.024085365640634220225 xz final 0.036904873999192233658 yz final -0.0071055489529355825989 remap Changing box ... triclinic box = (-6.0516202 -7.5841084 -11.47317) to (6.0516202 7.5841084 11.47317) with tilt (0.024206398 0.037090326 -0.0071412552) triclinic box = (-6.0516202 -7.5461878 -11.47317) to (6.0516202 7.5461878 11.47317) with tilt (0.024206398 0.037090326 -0.0071412552) triclinic box = (-6.0516202 -7.5461878 -11.415805) to (6.0516202 7.5461878 11.415805) with tilt (0.024206398 0.037090326 -0.0071412552) triclinic box = (-6.0516202 -7.5461878 -11.415805) to (6.0516202 7.5461878 11.415805) with tilt (0.024085366 0.037090326 -0.0071412552) triclinic box = (-6.0516202 -7.5461878 -11.415805) to (6.0516202 7.5461878 11.415805) with tilt (0.024085366 0.036904874 -0.0071412552) triclinic box = (-6.0516202 -7.5461878 -11.415805) to (6.0516202 7.5461878 11.415805) with tilt (0.024085366 0.036904874 -0.007105549) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29471331 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020213424 estimated relative force accuracy = 6.0872125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.30261965 -2.7416219 27262.739 18309.836 22737.711 63.644096 280.87893 156.99633 -63.223304 26906.231 18070.403 22440.376 62.811839 277.20595 154.94333 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170320 ave 170320 max 170320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170320 Ave neighs/atom = 483.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22472.336822326567926 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 -6.053140706261311621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 7.5480838713052387234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 7.5480838713052387234 z final -11.418672874193802613 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 7.5480838713052387234 z final -11.418672874193802613 11.418672874193802613 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 7.5480838713052387234 z final -11.418672874193802613 11.418672874193802613 xy final 0.024091417240041414216 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 7.5480838713052387234 z final -11.418672874193802613 11.418672874193802613 xy final 0.024091417240041414216 xz final 0.036914146580599063729 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.053140706261311621 6.053140706261311621 y final -7.5480838713052387234 7.5480838713052387234 z final -11.418672874193802613 11.418672874193802613 xy final 0.024091417240041414216 xz final 0.036914146580599063729 yz final -0.0071073342667428525063 remap Changing box ... triclinic box = (-6.0531407 -7.5461878 -11.415805) to (6.0531407 7.5461878 11.415805) with tilt (0.024085366 0.036904874 -0.007105549) triclinic box = (-6.0531407 -7.5480839 -11.415805) to (6.0531407 7.5480839 11.415805) with tilt (0.024085366 0.036904874 -0.007105549) triclinic box = (-6.0531407 -7.5480839 -11.418673) to (6.0531407 7.5480839 11.418673) with tilt (0.024085366 0.036904874 -0.007105549) triclinic box = (-6.0531407 -7.5480839 -11.418673) to (6.0531407 7.5480839 11.418673) with tilt (0.024091417 0.036904874 -0.007105549) triclinic box = (-6.0531407 -7.5480839 -11.418673) to (6.0531407 7.5480839 11.418673) with tilt (0.024091417 0.036914147 -0.007105549) triclinic box = (-6.0531407 -7.5480839 -11.418673) to (6.0531407 7.5480839 11.418673) with tilt (0.024091417 0.036914147 -0.0071073343) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29470112 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020226976 estimated relative force accuracy = 6.0912937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.28750154 -2.741742 26144.127 17310.838 21662.111 75.949379 282.95726 147.63312 -63.226074 25802.247 17084.469 21378.841 74.956209 279.2571 145.70256 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170200 ave 170200 max 170200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170200 Ave neighs/atom = 483.52273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21421.852496383340622 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 -6.0546612138489184218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 7.549979898401773859 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 7.549979898401773859 z final -11.421541166802240852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 7.549979898401773859 z final -11.421541166802240852 11.421541166802240852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 7.549979898401773859 z final -11.421541166802240852 11.421541166802240852 xy final 0.024097468839448611677 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 7.549979898401773859 z final -11.421541166802240852 11.421541166802240852 xy final 0.024097468839448611677 xz final 0.03692341916200590074 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0546612138489184218 6.0546612138489184218 y final -7.549979898401773859 7.549979898401773859 z final -11.421541166802240852 11.421541166802240852 xy final 0.024097468839448611677 xz final 0.03692341916200590074 yz final -0.007109119580550123281 remap Changing box ... triclinic box = (-6.0546612 -7.5480839 -11.418673) to (6.0546612 7.5480839 11.418673) with tilt (0.024091417 0.036914147 -0.0071073343) triclinic box = (-6.0546612 -7.5499799 -11.418673) to (6.0546612 7.5499799 11.418673) with tilt (0.024091417 0.036914147 -0.0071073343) triclinic box = (-6.0546612 -7.5499799 -11.421541) to (6.0546612 7.5499799 11.421541) with tilt (0.024091417 0.036914147 -0.0071073343) triclinic box = (-6.0546612 -7.5499799 -11.421541) to (6.0546612 7.5499799 11.421541) with tilt (0.024097469 0.036914147 -0.0071073343) triclinic box = (-6.0546612 -7.5499799 -11.421541) to (6.0546612 7.5499799 11.421541) with tilt (0.024097469 0.036923419 -0.0071073343) triclinic box = (-6.0546612 -7.5499799 -11.421541) to (6.0546612 7.5499799 11.421541) with tilt (0.024097469 0.036923419 -0.0071091196) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29468893 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020240537 estimated relative force accuracy = 6.0953775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.27239155 -2.7418584 25028.089 16313.914 20587.591 88.365892 285.1685 138.19943 -63.228757 24700.803 16100.582 20318.373 87.210355 281.43943 136.39223 Loop time of 6.71e-07 on 1 procs for 0 steps with 352 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170068 ave 170068 max 170068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170068 Ave neighs/atom = 483.14773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20373.252420286560664 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 -6.0561817214365252227 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 7.5518759254983089946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 7.5518759254983089946 z final -11.424409459410679091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 7.5518759254983089946 z final -11.424409459410679091 11.424409459410679091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 7.5518759254983089946 z final -11.424409459410679091 11.424409459410679091 xy final 0.024103520438855805669 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 7.5518759254983089946 z final -11.424409459410679091 11.424409459410679091 xy final 0.024103520438855805669 xz final 0.036932691743412730812 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0561817214365252227 6.0561817214365252227 y final -7.5518759254983089946 7.5518759254983089946 z final -11.424409459410679091 11.424409459410679091 xy final 0.024103520438855805669 xz final 0.036932691743412730812 yz final -0.0071109048943573940557 remap Changing box ... triclinic box = (-6.0561817 -7.5499799 -11.421541) to (6.0561817 7.5499799 11.421541) with tilt (0.024097469 0.036923419 -0.0071091196) triclinic box = (-6.0561817 -7.5518759 -11.421541) to (6.0561817 7.5518759 11.421541) with tilt (0.024097469 0.036923419 -0.0071091196) triclinic box = (-6.0561817 -7.5518759 -11.424409) to (6.0561817 7.5518759 11.424409) with tilt (0.024097469 0.036923419 -0.0071091196) triclinic box = (-6.0561817 -7.5518759 -11.424409) to (6.0561817 7.5518759 11.424409) with tilt (0.02410352 0.036923419 -0.0071091196) triclinic box = (-6.0561817 -7.5518759 -11.424409) to (6.0561817 7.5518759 11.424409) with tilt (0.02410352 0.036932692 -0.0071091196) triclinic box = (-6.0561817 -7.5518759 -11.424409) to (6.0561817 7.5518759 11.424409) with tilt (0.02410352 0.036932692 -0.0071109049) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29467674 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020254106 estimated relative force accuracy = 6.0994638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.25727682 -2.7419696 23914.48 15319.438 19515.174 100.8389 287.58958 128.8909 -63.231321 23601.756 15119.11 19259.979 99.520253 283.82885 127.20543 Loop time of 5.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169942 ave 169942 max 169942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169942 Ave neighs/atom = 482.78977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19326.948628719688713 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 -6.0577022290241311353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 7.553771952594843242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 7.553771952594843242 z final -11.427277752019117329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 7.553771952594843242 z final -11.427277752019117329 11.427277752019117329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 7.553771952594843242 z final -11.427277752019117329 11.427277752019117329 xy final 0.02410957203826299966 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 7.553771952594843242 z final -11.427277752019117329 11.427277752019117329 xy final 0.02410957203826299966 xz final 0.036941964324819560883 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0577022290241311353 6.0577022290241311353 y final -7.553771952594843242 7.553771952594843242 z final -11.427277752019117329 11.427277752019117329 xy final 0.02410957203826299966 xz final 0.036941964324819560883 yz final -0.0071126902081646639631 remap Changing box ... triclinic box = (-6.0577022 -7.5518759 -11.424409) to (6.0577022 7.5518759 11.424409) with tilt (0.02410352 0.036932692 -0.0071109049) triclinic box = (-6.0577022 -7.553772 -11.424409) to (6.0577022 7.553772 11.424409) with tilt (0.02410352 0.036932692 -0.0071109049) triclinic box = (-6.0577022 -7.553772 -11.427278) to (6.0577022 7.553772 11.427278) with tilt (0.02410352 0.036932692 -0.0071109049) triclinic box = (-6.0577022 -7.553772 -11.427278) to (6.0577022 7.553772 11.427278) with tilt (0.024109572 0.036932692 -0.0071109049) triclinic box = (-6.0577022 -7.553772 -11.427278) to (6.0577022 7.553772 11.427278) with tilt (0.024109572 0.036941964 -0.0071109049) triclinic box = (-6.0577022 -7.553772 -11.427278) to (6.0577022 7.553772 11.427278) with tilt (0.024109572 0.036941964 -0.0071126902) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29466455 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020267683 estimated relative force accuracy = 6.1035527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.24216132 -2.7420741 22803.604 14327.72 18445.339 113.36062 289.82054 119.52076 -63.233731 22505.407 14140.361 18204.134 111.87823 286.03064 117.95782 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169814 ave 169814 max 169814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169814 Ave neighs/atom = 482.42614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18283.300736730005156 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 -6.0592227366117379361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 7.5556679796913783775 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 7.5556679796913783775 z final -11.430146044627555568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 7.5556679796913783775 z final -11.430146044627555568 11.430146044627555568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 7.5556679796913783775 z final -11.430146044627555568 11.430146044627555568 xy final 0.024115623637670190182 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 7.5556679796913783775 z final -11.430146044627555568 11.430146044627555568 xy final 0.024115623637670190182 xz final 0.036951236906226390955 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0592227366117379361 6.0592227366117379361 y final -7.5556679796913783775 7.5556679796913783775 z final -11.430146044627555568 11.430146044627555568 xy final 0.024115623637670190182 xz final 0.036951236906226390955 yz final -0.0071144755219719338704 remap Changing box ... triclinic box = (-6.0592227 -7.553772 -11.427278) to (6.0592227 7.553772 11.427278) with tilt (0.024109572 0.036941964 -0.0071126902) triclinic box = (-6.0592227 -7.555668 -11.427278) to (6.0592227 7.555668 11.427278) with tilt (0.024109572 0.036941964 -0.0071126902) triclinic box = (-6.0592227 -7.555668 -11.430146) to (6.0592227 7.555668 11.430146) with tilt (0.024109572 0.036941964 -0.0071126902) triclinic box = (-6.0592227 -7.555668 -11.430146) to (6.0592227 7.555668 11.430146) with tilt (0.024115624 0.036941964 -0.0071126902) triclinic box = (-6.0592227 -7.555668 -11.430146) to (6.0592227 7.555668 11.430146) with tilt (0.024115624 0.036951237 -0.0071126902) triclinic box = (-6.0592227 -7.555668 -11.430146) to (6.0592227 7.555668 11.430146) with tilt (0.024115624 0.036951237 -0.0071144755) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465237 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020281269 estimated relative force accuracy = 6.1076441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.2270467 -2.7421726 21695.334 13338.604 17377.806 125.77099 291.92165 110.06633 -63.236003 21411.63 13164.178 17150.561 124.12632 288.10426 108.62702 Loop time of 7.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169696 ave 169696 max 169696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169696 Ave neighs/atom = 482.09091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17242.123375940100232 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 -6.060743244199344737 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 7.5575640067879135131 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 7.5575640067879135131 z final -11.433014337235995583 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 7.5575640067879135131 z final -11.433014337235995583 11.433014337235995583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 7.5575640067879135131 z final -11.433014337235995583 11.433014337235995583 xy final 0.024121675237077387643 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 7.5575640067879135131 z final -11.433014337235995583 11.433014337235995583 xy final 0.024121675237077387643 xz final 0.036960509487633227965 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.060743244199344737 6.060743244199344737 y final -7.5575640067879135131 7.5575640067879135131 z final -11.433014337235995583 11.433014337235995583 xy final 0.024121675237077387643 xz final 0.036960509487633227965 yz final -0.0071162608357792046451 remap Changing box ... triclinic box = (-6.0607432 -7.555668 -11.430146) to (6.0607432 7.555668 11.430146) with tilt (0.024115624 0.036951237 -0.0071144755) triclinic box = (-6.0607432 -7.557564 -11.430146) to (6.0607432 7.557564 11.430146) with tilt (0.024115624 0.036951237 -0.0071144755) triclinic box = (-6.0607432 -7.557564 -11.433014) to (6.0607432 7.557564 11.433014) with tilt (0.024115624 0.036951237 -0.0071144755) triclinic box = (-6.0607432 -7.557564 -11.433014) to (6.0607432 7.557564 11.433014) with tilt (0.024121675 0.036951237 -0.0071144755) triclinic box = (-6.0607432 -7.557564 -11.433014) to (6.0607432 7.557564 11.433014) with tilt (0.024121675 0.036960509 -0.0071144755) triclinic box = (-6.0607432 -7.557564 -11.433014) to (6.0607432 7.557564 11.433014) with tilt (0.024121675 0.036960509 -0.0071162608) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464018 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020294864 estimated relative force accuracy = 6.111738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.21193366 -2.7422654 20589.704 12351.734 16312.692 138.1369 294.3288 100.89877 -63.238143 20320.458 12190.214 16099.376 136.33052 290.47994 99.57934 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169582 ave 169582 max 169582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169582 Ave neighs/atom = 481.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16203.349091219119146 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 -6.0622637517869506496 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 7.5594600338844477605 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 7.5594600338844477605 z final -11.435882629844433822 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 7.5594600338844477605 z final -11.435882629844433822 11.435882629844433822 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 7.5594600338844477605 z final -11.435882629844433822 11.435882629844433822 xy final 0.024127726836484581635 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 7.5594600338844477605 z final -11.435882629844433822 11.435882629844433822 xy final 0.024127726836484581635 xz final 0.036969782069040058037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0622637517869506496 6.0622637517869506496 y final -7.5594600338844477605 7.5594600338844477605 z final -11.435882629844433822 11.435882629844433822 xy final 0.024127726836484581635 xz final 0.036969782069040058037 yz final -0.0071180461495864745525 remap Changing box ... triclinic box = (-6.0622638 -7.557564 -11.433014) to (6.0622638 7.557564 11.433014) with tilt (0.024121675 0.036960509 -0.0071162608) triclinic box = (-6.0622638 -7.55946 -11.433014) to (6.0622638 7.55946 11.433014) with tilt (0.024121675 0.036960509 -0.0071162608) triclinic box = (-6.0622638 -7.55946 -11.435883) to (6.0622638 7.55946 11.435883) with tilt (0.024121675 0.036960509 -0.0071162608) triclinic box = (-6.0622638 -7.55946 -11.435883) to (6.0622638 7.55946 11.435883) with tilt (0.024127727 0.036960509 -0.0071162608) triclinic box = (-6.0622638 -7.55946 -11.435883) to (6.0622638 7.55946 11.435883) with tilt (0.024127727 0.036969782 -0.0071162608) triclinic box = (-6.0622638 -7.55946 -11.435883) to (6.0622638 7.55946 11.435883) with tilt (0.024127727 0.036969782 -0.0071180461) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.294628 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020308467 estimated relative force accuracy = 6.1158346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.19682179 -2.7423514 19486.712 11367.548 15250.425 150.61402 296.71164 91.622359 -63.240126 19231.889 11218.898 15050.999 148.64448 292.83162 90.424238 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169444 ave 169444 max 169444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169444 Ave neighs/atom = 481.375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15167.261893753409822 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 -6.0637842593745574504 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 7.5613560609809828961 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 7.5613560609809828961 z final -11.438750922452872061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 7.5613560609809828961 z final -11.438750922452872061 11.438750922452872061 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 7.5613560609809828961 z final -11.438750922452872061 11.438750922452872061 xy final 0.024133778435891775627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 7.5613560609809828961 z final -11.438750922452872061 11.438750922452872061 xy final 0.024133778435891775627 xz final 0.036979054650446888108 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0637842593745574504 6.0637842593745574504 y final -7.5613560609809828961 7.5613560609809828961 z final -11.438750922452872061 11.438750922452872061 xy final 0.024133778435891775627 xz final 0.036979054650446888108 yz final -0.0071198314633937444598 remap Changing box ... triclinic box = (-6.0637843 -7.55946 -11.435883) to (6.0637843 7.55946 11.435883) with tilt (0.024127727 0.036969782 -0.0071180461) triclinic box = (-6.0637843 -7.5613561 -11.435883) to (6.0637843 7.5613561 11.435883) with tilt (0.024127727 0.036969782 -0.0071180461) triclinic box = (-6.0637843 -7.5613561 -11.438751) to (6.0637843 7.5613561 11.438751) with tilt (0.024127727 0.036969782 -0.0071180461) triclinic box = (-6.0637843 -7.5613561 -11.438751) to (6.0637843 7.5613561 11.438751) with tilt (0.024133778 0.036969782 -0.0071180461) triclinic box = (-6.0637843 -7.5613561 -11.438751) to (6.0637843 7.5613561 11.438751) with tilt (0.024133778 0.036979055 -0.0071180461) triclinic box = (-6.0637843 -7.5613561 -11.438751) to (6.0637843 7.5613561 11.438751) with tilt (0.024133778 0.036979055 -0.0071198315) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461581 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020322079 estimated relative force accuracy = 6.1199336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.18170976 -2.742432 18386.482 10385.476 14190.262 162.87926 298.96055 82.356297 -63.241984 18146.047 10249.668 14004.7 160.74933 295.05112 81.279346 Loop time of 5.51e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169322 ave 169322 max 169322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169322 Ave neighs/atom = 481.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14133.471661649748057 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 -6.0653047669621633631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 7.5632520880775171435 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 7.5632520880775171435 z final -11.4416192150613103 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 7.5632520880775171435 z final -11.4416192150613103 11.4416192150613103 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 7.5632520880775171435 z final -11.4416192150613103 11.4416192150613103 xy final 0.024139830035298969618 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 7.5632520880775171435 z final -11.4416192150613103 11.4416192150613103 xy final 0.024139830035298969618 xz final 0.03698832723185371818 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0653047669621633631 6.0653047669621633631 y final -7.5632520880775171435 7.5632520880775171435 z final -11.4416192150613103 11.4416192150613103 xy final 0.024139830035298969618 xz final 0.03698832723185371818 yz final -0.0071216167772010143672 remap Changing box ... triclinic box = (-6.0653048 -7.5613561 -11.438751) to (6.0653048 7.5613561 11.438751) with tilt (0.024133778 0.036979055 -0.0071198315) triclinic box = (-6.0653048 -7.5632521 -11.438751) to (6.0653048 7.5632521 11.438751) with tilt (0.024133778 0.036979055 -0.0071198315) triclinic box = (-6.0653048 -7.5632521 -11.441619) to (6.0653048 7.5632521 11.441619) with tilt (0.024133778 0.036979055 -0.0071198315) triclinic box = (-6.0653048 -7.5632521 -11.441619) to (6.0653048 7.5632521 11.441619) with tilt (0.02413983 0.036979055 -0.0071198315) triclinic box = (-6.0653048 -7.5632521 -11.441619) to (6.0653048 7.5632521 11.441619) with tilt (0.02413983 0.036988327 -0.0071198315) triclinic box = (-6.0653048 -7.5632521 -11.441619) to (6.0653048 7.5632521 11.441619) with tilt (0.02413983 0.036988327 -0.0071216168) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29460363 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020335699 estimated relative force accuracy = 6.1240353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.16659866 -2.742505 17288.765 9405.7929 13133.722 175.14034 301.72814 72.807299 -63.243669 17062.684 9282.7959 12961.976 172.85008 297.78252 71.855217 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169178 ave 169178 max 169178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169178 Ave neighs/atom = 480.61932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13102.485306651647988 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 -6.0668252745497701639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 7.5651481151740531672 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 7.5651481151740531672 z final -11.444487507669750315 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 7.5651481151740531672 z final -11.444487507669750315 11.444487507669750315 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 7.5651481151740531672 z final -11.444487507669750315 11.444487507669750315 xy final 0.024145881634706167079 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 7.5651481151740531672 z final -11.444487507669750315 11.444487507669750315 xy final 0.024145881634706167079 xz final 0.03699759981326055519 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0668252745497701639 6.0668252745497701639 y final -7.5651481151740531672 7.5651481151740531672 z final -11.444487507669750315 11.444487507669750315 xy final 0.024145881634706167079 xz final 0.03699759981326055519 yz final -0.0071234020910082860092 remap Changing box ... triclinic box = (-6.0668253 -7.5632521 -11.441619) to (6.0668253 7.5632521 11.441619) with tilt (0.02413983 0.036988327 -0.0071216168) triclinic box = (-6.0668253 -7.5651481 -11.441619) to (6.0668253 7.5651481 11.441619) with tilt (0.02413983 0.036988327 -0.0071216168) triclinic box = (-6.0668253 -7.5651481 -11.444488) to (6.0668253 7.5651481 11.444488) with tilt (0.02413983 0.036988327 -0.0071216168) triclinic box = (-6.0668253 -7.5651481 -11.444488) to (6.0668253 7.5651481 11.444488) with tilt (0.024145882 0.036988327 -0.0071216168) triclinic box = (-6.0668253 -7.5651481 -11.444488) to (6.0668253 7.5651481 11.444488) with tilt (0.024145882 0.0369976 -0.0071216168) triclinic box = (-6.0668253 -7.5651481 -11.444488) to (6.0668253 7.5651481 11.444488) with tilt (0.024145882 0.0369976 -0.0071234021) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459144 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020349327 estimated relative force accuracy = 6.1281394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.15148943 -2.7425746 16193.359 8428.6831 12077.819 187.39257 304.32982 63.419307 -63.245273 15981.603 8318.4635 11919.881 184.94209 300.35018 62.58999 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169060 ave 169060 max 169060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169060 Ave neighs/atom = 480.28409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12073.31586511495334 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 -6.0683457821373769647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 7.5670441422705874146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 7.5670441422705874146 z final -11.447355800278188553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 7.5670441422705874146 z final -11.447355800278188553 11.447355800278188553 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 7.5670441422705874146 z final -11.447355800278188553 11.447355800278188553 xy final 0.024151933234113361071 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 7.5670441422705874146 z final -11.447355800278188553 11.447355800278188553 xy final 0.024151933234113361071 xz final 0.037006872394667385262 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0683457821373769647 6.0683457821373769647 y final -7.5670441422705874146 7.5670441422705874146 z final -11.447355800278188553 11.447355800278188553 xy final 0.024151933234113361071 xz final 0.037006872394667385262 yz final -0.0071251874048155559166 remap Changing box ... triclinic box = (-6.0683458 -7.5651481 -11.444488) to (6.0683458 7.5651481 11.444488) with tilt (0.024145882 0.0369976 -0.0071234021) triclinic box = (-6.0683458 -7.5670441 -11.444488) to (6.0683458 7.5670441 11.444488) with tilt (0.024145882 0.0369976 -0.0071234021) triclinic box = (-6.0683458 -7.5670441 -11.447356) to (6.0683458 7.5670441 11.447356) with tilt (0.024145882 0.0369976 -0.0071234021) triclinic box = (-6.0683458 -7.5670441 -11.447356) to (6.0683458 7.5670441 11.447356) with tilt (0.024151933 0.0369976 -0.0071234021) triclinic box = (-6.0683458 -7.5670441 -11.447356) to (6.0683458 7.5670441 11.447356) with tilt (0.024151933 0.037006872 -0.0071234021) triclinic box = (-6.0683458 -7.5670441 -11.447356) to (6.0683458 7.5670441 11.447356) with tilt (0.024151933 0.037006872 -0.0071251874) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457926 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020362964 estimated relative force accuracy = 6.1322462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.13637994 -2.7426385 15100.514 7454.0438 11023.995 199.70174 306.90753 54.0332 -63.246747 14903.049 7356.5692 10879.837 197.0903 302.89419 53.326622 Loop time of 5.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168912 ave 168912 max 168912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168912 Ave neighs/atom = 479.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11046.485008586227195 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 -6.0698662897249828774 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 7.5689401693671225502 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 7.5689401693671225502 z final -11.450224092886626792 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 7.5689401693671225502 z final -11.450224092886626792 11.450224092886626792 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 7.5689401693671225502 z final -11.450224092886626792 11.450224092886626792 xy final 0.024157984833520555062 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 7.5689401693671225502 z final -11.450224092886626792 11.450224092886626792 xy final 0.024157984833520555062 xz final 0.037016144976074222273 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0698662897249828774 6.0698662897249828774 y final -7.5689401693671225502 7.5689401693671225502 z final -11.450224092886626792 11.450224092886626792 xy final 0.024157984833520555062 xz final 0.037016144976074222273 yz final -0.0071269727186228258239 remap Changing box ... triclinic box = (-6.0698663 -7.5670441 -11.447356) to (6.0698663 7.5670441 11.447356) with tilt (0.024151933 0.037006872 -0.0071251874) triclinic box = (-6.0698663 -7.5689402 -11.447356) to (6.0698663 7.5689402 11.447356) with tilt (0.024151933 0.037006872 -0.0071251874) triclinic box = (-6.0698663 -7.5689402 -11.450224) to (6.0698663 7.5689402 11.450224) with tilt (0.024151933 0.037006872 -0.0071251874) triclinic box = (-6.0698663 -7.5689402 -11.450224) to (6.0698663 7.5689402 11.450224) with tilt (0.024157985 0.037006872 -0.0071251874) triclinic box = (-6.0698663 -7.5689402 -11.450224) to (6.0698663 7.5689402 11.450224) with tilt (0.024157985 0.037016145 -0.0071251874) triclinic box = (-6.0698663 -7.5689402 -11.450224) to (6.0698663 7.5689402 11.450224) with tilt (0.024157985 0.037016145 -0.0071269727) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456708 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002037661 estimated relative force accuracy = 6.1363554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.12127215 -2.7426955 14010.315 6481.6038 9973.4251 211.89896 309.21116 44.869368 -63.248062 13827.106 6396.8456 9843.0053 209.12802 305.16769 44.282624 Loop time of 5.9e-07 on 1 procs for 0 steps with 352 atoms 169.5% 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 | | 5.9e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168794 ave 168794 max 168794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168794 Ave neighs/atom = 479.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10022.319061597625478 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 -6.07138679731258879 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 7.5708361964636567976 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 7.5708361964636567976 z final -11.453092385495065031 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 7.5708361964636567976 z final -11.453092385495065031 11.453092385495065031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 7.5708361964636567976 z final -11.453092385495065031 11.453092385495065031 xy final 0.024164036432927749054 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 7.5708361964636567976 z final -11.453092385495065031 11.453092385495065031 xy final 0.024164036432927749054 xz final 0.037025417557481052344 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.07138679731258879 6.07138679731258879 y final -7.5708361964636567976 7.5708361964636567976 z final -11.453092385495065031 11.453092385495065031 xy final 0.024164036432927749054 xz final 0.037025417557481052344 yz final -0.0071287580324300957313 remap Changing box ... triclinic box = (-6.0713868 -7.5689402 -11.450224) to (6.0713868 7.5689402 11.450224) with tilt (0.024157985 0.037016145 -0.0071269727) triclinic box = (-6.0713868 -7.5708362 -11.450224) to (6.0713868 7.5708362 11.450224) with tilt (0.024157985 0.037016145 -0.0071269727) triclinic box = (-6.0713868 -7.5708362 -11.453092) to (6.0713868 7.5708362 11.453092) with tilt (0.024157985 0.037016145 -0.0071269727) triclinic box = (-6.0713868 -7.5708362 -11.453092) to (6.0713868 7.5708362 11.453092) with tilt (0.024164036 0.037016145 -0.0071269727) triclinic box = (-6.0713868 -7.5708362 -11.453092) to (6.0713868 7.5708362 11.453092) with tilt (0.024164036 0.037025418 -0.0071269727) triclinic box = (-6.0713868 -7.5708362 -11.453092) to (6.0713868 7.5708362 11.453092) with tilt (0.024164036 0.037025418 -0.007128758) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29455489 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020390263 estimated relative force accuracy = 6.1404673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.10616448 -2.7427475 12922.529 5511.8544 8924.27 224.20421 311.40625 35.719313 -63.249261 12753.544 5439.7774 8807.5697 221.27236 307.33407 35.252221 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168670 ave 168670 max 168670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168670 Ave neighs/atom = 479.17614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9000.2971178283769405 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 -6.072907304900196479 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 7.5727322235601919331 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 7.5727322235601919331 z final -11.45596067810350327 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 7.5727322235601919331 z final -11.45596067810350327 11.45596067810350327 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 7.5727322235601919331 z final -11.45596067810350327 11.45596067810350327 xy final 0.024170088032334943046 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 7.5727322235601919331 z final -11.45596067810350327 11.45596067810350327 xy final 0.024170088032334943046 xz final 0.037034690138887882416 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.072907304900196479 6.072907304900196479 y final -7.5727322235601919331 7.5727322235601919331 z final -11.45596067810350327 11.45596067810350327 xy final 0.024170088032334943046 xz final 0.037034690138887882416 yz final -0.007130543346237366506 remap Changing box ... triclinic box = (-6.0729073 -7.5708362 -11.453092) to (6.0729073 7.5708362 11.453092) with tilt (0.024164036 0.037025418 -0.007128758) triclinic box = (-6.0729073 -7.5727322 -11.453092) to (6.0729073 7.5727322 11.453092) with tilt (0.024164036 0.037025418 -0.007128758) triclinic box = (-6.0729073 -7.5727322 -11.455961) to (6.0729073 7.5727322 11.455961) with tilt (0.024164036 0.037025418 -0.007128758) triclinic box = (-6.0729073 -7.5727322 -11.455961) to (6.0729073 7.5727322 11.455961) with tilt (0.024170088 0.037025418 -0.007128758) triclinic box = (-6.0729073 -7.5727322 -11.455961) to (6.0729073 7.5727322 11.455961) with tilt (0.024170088 0.03703469 -0.007128758) triclinic box = (-6.0729073 -7.5727322 -11.455961) to (6.0729073 7.5727322 11.455961) with tilt (0.024170088 0.03703469 -0.0071305433) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454271 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020403926 estimated relative force accuracy = 6.1445817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.091058015 -2.7427931 11837.303 4544.2081 7878.2092 236.43945 313.7648 26.577072 -63.250313 11682.51 4484.7847 7775.188 233.34759 309.66178 26.22953 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168520 ave 168520 max 168520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168520 Ave neighs/atom = 478.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7980.8275893012987581 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 -6.0744278124878023917 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 7.5746282506567270687 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 7.5746282506567270687 z final -11.458828970711941508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 7.5746282506567270687 z final -11.458828970711941508 11.458828970711941508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 7.5746282506567270687 z final -11.458828970711941508 11.458828970711941508 xy final 0.024176139631742137037 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 7.5746282506567270687 z final -11.458828970711941508 11.458828970711941508 xy final 0.024176139631742137037 xz final 0.037043962720294719426 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0744278124878023917 6.0744278124878023917 y final -7.5746282506567270687 7.5746282506567270687 z final -11.458828970711941508 11.458828970711941508 xy final 0.024176139631742137037 xz final 0.037043962720294719426 yz final -0.0071323286600446364134 remap Changing box ... triclinic box = (-6.0744278 -7.5727322 -11.455961) to (6.0744278 7.5727322 11.455961) with tilt (0.024170088 0.03703469 -0.0071305433) triclinic box = (-6.0744278 -7.5746283 -11.455961) to (6.0744278 7.5746283 11.455961) with tilt (0.024170088 0.03703469 -0.0071305433) triclinic box = (-6.0744278 -7.5746283 -11.458829) to (6.0744278 7.5746283 11.458829) with tilt (0.024170088 0.03703469 -0.0071305433) triclinic box = (-6.0744278 -7.5746283 -11.458829) to (6.0744278 7.5746283 11.458829) with tilt (0.02417614 0.03703469 -0.0071305433) triclinic box = (-6.0744278 -7.5746283 -11.458829) to (6.0744278 7.5746283 11.458829) with tilt (0.02417614 0.037043963 -0.0071305433) triclinic box = (-6.0744278 -7.5746283 -11.458829) to (6.0744278 7.5746283 11.458829) with tilt (0.02417614 0.037043963 -0.0071323287) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453053 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020417597 estimated relative force accuracy = 6.1486986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.075951691 -2.7428335 10754.716 3578.7889 6833.9672 248.6959 316.30949 17.366616 -63.251243 10614.079 3531.9901 6744.6013 245.44377 312.1732 17.139518 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168404 ave 168404 max 168404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168404 Ave neighs/atom = 478.42045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6963.5569215034502122 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 -6.0759483200754091925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 7.5765242777532613161 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 7.5765242777532613161 z final -11.461697263320379747 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 7.5765242777532613161 z final -11.461697263320379747 11.461697263320379747 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 7.5765242777532613161 z final -11.461697263320379747 11.461697263320379747 xy final 0.024182191231149331029 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 7.5765242777532613161 z final -11.461697263320379747 11.461697263320379747 xy final 0.024182191231149331029 xz final 0.037053235301701549498 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0759483200754091925 6.0759483200754091925 y final -7.5765242777532613161 7.5765242777532613161 z final -11.461697263320379747 11.461697263320379747 xy final 0.024182191231149331029 xz final 0.037053235301701549498 yz final -0.0071341139738519063207 remap Changing box ... triclinic box = (-6.0759483 -7.5746283 -11.458829) to (6.0759483 7.5746283 11.458829) with tilt (0.02417614 0.037043963 -0.0071323287) triclinic box = (-6.0759483 -7.5765243 -11.458829) to (6.0759483 7.5765243 11.458829) with tilt (0.02417614 0.037043963 -0.0071323287) triclinic box = (-6.0759483 -7.5765243 -11.461697) to (6.0759483 7.5765243 11.461697) with tilt (0.02417614 0.037043963 -0.0071323287) triclinic box = (-6.0759483 -7.5765243 -11.461697) to (6.0759483 7.5765243 11.461697) with tilt (0.024182191 0.037043963 -0.0071323287) triclinic box = (-6.0759483 -7.5765243 -11.461697) to (6.0759483 7.5765243 11.461697) with tilt (0.024182191 0.037053235 -0.0071323287) triclinic box = (-6.0759483 -7.5765243 -11.461697) to (6.0759483 7.5765243 11.461697) with tilt (0.024182191 0.037053235 -0.007134114) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451835 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020431276 estimated relative force accuracy = 6.1528181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.060846353 -2.7428665 9674.8361 2616.0621 5792.6385 260.77736 318.62467 8.189726 -63.252005 9548.3209 2581.8525 5716.8897 257.36725 314.4581 8.0826312 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168270 ave 168270 max 168270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168270 Ave neighs/atom = 478.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5949.0210317440869403 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 -6.0774688276630151051 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 7.5784203048497964517 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 7.5784203048497964517 z final -11.464565555928817986 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 7.5784203048497964517 z final -11.464565555928817986 11.464565555928817986 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 7.5784203048497964517 z final -11.464565555928817986 11.464565555928817986 xy final 0.02418824283055652502 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 7.5784203048497964517 z final -11.464565555928817986 11.464565555928817986 xy final 0.02418824283055652502 xz final 0.037062507883108379569 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0774688276630151051 6.0774688276630151051 y final -7.5784203048497964517 7.5784203048497964517 z final -11.464565555928817986 11.464565555928817986 xy final 0.02418824283055652502 xz final 0.037062507883108379569 yz final -0.0071358992876591770954 remap Changing box ... triclinic box = (-6.0774688 -7.5765243 -11.461697) to (6.0774688 7.5765243 11.461697) with tilt (0.024182191 0.037053235 -0.007134114) triclinic box = (-6.0774688 -7.5784203 -11.461697) to (6.0774688 7.5784203 11.461697) with tilt (0.024182191 0.037053235 -0.007134114) triclinic box = (-6.0774688 -7.5784203 -11.464566) to (6.0774688 7.5784203 11.464566) with tilt (0.024182191 0.037053235 -0.007134114) triclinic box = (-6.0774688 -7.5784203 -11.464566) to (6.0774688 7.5784203 11.464566) with tilt (0.024188243 0.037053235 -0.007134114) triclinic box = (-6.0774688 -7.5784203 -11.464566) to (6.0774688 7.5784203 11.464566) with tilt (0.024188243 0.037062508 -0.007134114) triclinic box = (-6.0774688 -7.5784203 -11.464566) to (6.0774688 7.5784203 11.464566) with tilt (0.024188243 0.037062508 -0.0071358993) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450617 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020444964 estimated relative force accuracy = 6.1569401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.045731777 -2.7428952 8597.268 1655.5777 4752.6841 272.93745 320.79953 -0.80823867 -63.252667 8484.8438 1633.9282 4690.5345 269.36832 316.60452 -0.79766955 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168154 ave 168154 max 168154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168154 Ave neighs/atom = 477.71023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4936.4354994227069255 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 -6.078989335250621906 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 7.5803163319463315872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 7.5803163319463315872 z final -11.467433848537258001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 7.5803163319463315872 z final -11.467433848537258001 11.467433848537258001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 7.5803163319463315872 z final -11.467433848537258001 11.467433848537258001 xy final 0.024194294429963722481 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 7.5803163319463315872 z final -11.467433848537258001 11.467433848537258001 xy final 0.024194294429963722481 xz final 0.03707178046451521658 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.078989335250621906 6.078989335250621906 y final -7.5803163319463315872 7.5803163319463315872 z final -11.467433848537258001 11.467433848537258001 xy final 0.024194294429963722481 xz final 0.03707178046451521658 yz final -0.0071376846014664478701 remap Changing box ... triclinic box = (-6.0789893 -7.5784203 -11.464566) to (6.0789893 7.5784203 11.464566) with tilt (0.024188243 0.037062508 -0.0071358993) triclinic box = (-6.0789893 -7.5803163 -11.464566) to (6.0789893 7.5803163 11.464566) with tilt (0.024188243 0.037062508 -0.0071358993) triclinic box = (-6.0789893 -7.5803163 -11.467434) to (6.0789893 7.5803163 11.467434) with tilt (0.024188243 0.037062508 -0.0071358993) triclinic box = (-6.0789893 -7.5803163 -11.467434) to (6.0789893 7.5803163 11.467434) with tilt (0.024194294 0.037062508 -0.0071358993) triclinic box = (-6.0789893 -7.5803163 -11.467434) to (6.0789893 7.5803163 11.467434) with tilt (0.024194294 0.03707178 -0.0071358993) triclinic box = (-6.0789893 -7.5803163 -11.467434) to (6.0789893 7.5803163 11.467434) with tilt (0.024194294 0.03707178 -0.0071376846) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29449399 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002045866 estimated relative force accuracy = 6.1610647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.030636189 -2.7429179 7522.1999 697.48025 3715.3227 284.98288 323.132 -9.9089256 -63.253189 7423.8341 688.35948 3666.7385 281.25623 318.90649 -9.7793492 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168042 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 477.39205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3926.3106707627275682 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 -6.0805098428382287068 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 7.5822123590428667228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 7.5822123590428667228 z final -11.47030214114569624 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 7.5822123590428667228 z final -11.47030214114569624 11.47030214114569624 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 7.5822123590428667228 z final -11.47030214114569624 11.47030214114569624 xy final 0.024200346029370916473 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 7.5822123590428667228 z final -11.47030214114569624 11.47030214114569624 xy final 0.024200346029370916473 xz final 0.037081053045922046651 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0805098428382287068 6.0805098428382287068 y final -7.5822123590428667228 7.5822123590428667228 z final -11.47030214114569624 11.47030214114569624 xy final 0.024200346029370916473 xz final 0.037081053045922046651 yz final -0.0071394699152737177775 remap Changing box ... triclinic box = (-6.0805098 -7.5803163 -11.467434) to (6.0805098 7.5803163 11.467434) with tilt (0.024194294 0.03707178 -0.0071376846) triclinic box = (-6.0805098 -7.5822124 -11.467434) to (6.0805098 7.5822124 11.467434) with tilt (0.024194294 0.03707178 -0.0071376846) triclinic box = (-6.0805098 -7.5822124 -11.470302) to (6.0805098 7.5822124 11.470302) with tilt (0.024194294 0.03707178 -0.0071376846) triclinic box = (-6.0805098 -7.5822124 -11.470302) to (6.0805098 7.5822124 11.470302) with tilt (0.024200346 0.03707178 -0.0071376846) triclinic box = (-6.0805098 -7.5822124 -11.470302) to (6.0805098 7.5822124 11.470302) with tilt (0.024200346 0.037081053 -0.0071376846) triclinic box = (-6.0805098 -7.5822124 -11.470302) to (6.0805098 7.5822124 11.470302) with tilt (0.024200346 0.037081053 -0.0071394699) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448182 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020472365 estimated relative force accuracy = 6.1651919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.015533763 -2.7429338 6449.6487 -258.28924 2680.8983 297.19356 325.5495 -19.011762 -63.253556 6365.3084 -254.91166 2645.8409 293.30723 321.29238 -18.763151 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167924 ave 167924 max 167924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167924 Ave neighs/atom = 477.05682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2918.7458840086574128 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 -6.0820303504258346194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 7.5841083861394009702 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 7.5841083861394009702 z final -11.473170433754134478 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 7.5841083861394009702 z final -11.473170433754134478 11.473170433754134478 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 7.5841083861394009702 z final -11.473170433754134478 11.473170433754134478 xy final 0.024206397628778110465 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 7.5841083861394009702 z final -11.473170433754134478 11.473170433754134478 xy final 0.024206397628778110465 xz final 0.037090325627328876723 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0820303504258346194 6.0820303504258346194 y final -7.5841083861394009702 7.5841083861394009702 z final -11.473170433754134478 11.473170433754134478 xy final 0.024206397628778110465 xz final 0.037090325627328876723 yz final -0.0071412552290809876848 remap Changing box ... triclinic box = (-6.0820304 -7.5822124 -11.470302) to (6.0820304 7.5822124 11.470302) with tilt (0.024200346 0.037081053 -0.0071394699) triclinic box = (-6.0820304 -7.5841084 -11.470302) to (6.0820304 7.5841084 11.470302) with tilt (0.024200346 0.037081053 -0.0071394699) triclinic box = (-6.0820304 -7.5841084 -11.47317) to (6.0820304 7.5841084 11.47317) with tilt (0.024200346 0.037081053 -0.0071394699) triclinic box = (-6.0820304 -7.5841084 -11.47317) to (6.0820304 7.5841084 11.47317) with tilt (0.024206398 0.037081053 -0.0071394699) triclinic box = (-6.0820304 -7.5841084 -11.47317) to (6.0820304 7.5841084 11.47317) with tilt (0.024206398 0.037090326 -0.0071394699) triclinic box = (-6.0820304 -7.5841084 -11.47317) to (6.0820304 7.5841084 11.47317) with tilt (0.024206398 0.037090326 -0.0071412552) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446964 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020486078 estimated relative force accuracy = 6.1693216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.0023659443 -2.7429452 5379.4545 -1211.7651 1647.7492 309.4038 327.93866 -28.174131 -63.253819 5309.1089 -1195.9192 1626.202 305.35781 323.65029 -27.805705 Loop time of 6.02e-07 on 1 procs for 0 steps with 352 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167840 ave 167840 max 167840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167840 Ave neighs/atom = 476.81818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1913.1305694210361708 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 -6.0835508580134414203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 7.5860044132359361058 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 7.5860044132359361058 z final -11.476038726362574494 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 7.5860044132359361058 z final -11.476038726362574494 11.476038726362574494 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 7.5860044132359361058 z final -11.476038726362574494 11.476038726362574494 xy final 0.024212449228185307926 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 7.5860044132359361058 z final -11.476038726362574494 11.476038726362574494 xy final 0.024212449228185307926 xz final 0.037099598208735713734 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0835508580134414203 6.0835508580134414203 y final -7.5860044132359361058 7.5860044132359361058 z final -11.476038726362574494 11.476038726362574494 xy final 0.024212449228185307926 xz final 0.037099598208735713734 yz final -0.0071430405428882584595 remap Changing box ... triclinic box = (-6.0835509 -7.5841084 -11.47317) to (6.0835509 7.5841084 11.47317) with tilt (0.024206398 0.037090326 -0.0071412552) triclinic box = (-6.0835509 -7.5860044 -11.47317) to (6.0835509 7.5860044 11.47317) with tilt (0.024206398 0.037090326 -0.0071412552) triclinic box = (-6.0835509 -7.5860044 -11.476039) to (6.0835509 7.5860044 11.476039) with tilt (0.024206398 0.037090326 -0.0071412552) triclinic box = (-6.0835509 -7.5860044 -11.476039) to (6.0835509 7.5860044 11.476039) with tilt (0.024212449 0.037090326 -0.0071412552) triclinic box = (-6.0835509 -7.5860044 -11.476039) to (6.0835509 7.5860044 11.476039) with tilt (0.024212449 0.037099598 -0.0071412552) triclinic box = (-6.0835509 -7.5860044 -11.476039) to (6.0835509 7.5860044 11.476039) with tilt (0.024212449 0.037099598 -0.0071430405) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29445746 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000204998 estimated relative force accuracy = 6.1734538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.01486034 -2.7429516 4311.8299 -2162.804 616.05096 321.59637 330.39522 -37.522895 -63.253967 4255.4452 -2134.5216 607.99502 317.39094 326.07473 -37.032218 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167732 ave 167732 max 167732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167732 Ave neighs/atom = 476.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 909.63957127395974567 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 -6.0850713656010473329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final 0.024218500827592498448 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final 0.024218500827592498448 xz final 0.037108870790142536866 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final 0.024218500827592498448 xz final 0.037108870790142536866 yz final -0.0071448258566955274995 remap Changing box ... triclinic box = (-6.0850714 -7.5860044 -11.476039) to (6.0850714 7.5860044 11.476039) with tilt (0.024212449 0.037099598 -0.0071430405) triclinic box = (-6.0850714 -7.5879004 -11.476039) to (6.0850714 7.5879004 11.476039) with tilt (0.024212449 0.037099598 -0.0071430405) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024212449 0.037099598 -0.0071430405) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024218501 0.037099598 -0.0071430405) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024218501 0.037108871 -0.0071430405) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024218501 0.037108871 -0.0071448259) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29444529 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002051353 estimated relative force accuracy = 6.1775886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.029768758 -2.742951 3246.681 -3111.5196 -412.39499 333.65078 333.1649 -46.859531 -63.253953 3204.225 -3070.8311 -407.00221 329.28772 328.80819 -46.246761 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167622 ave 167622 max 167622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167622 Ave neighs/atom = 476.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 91.202766055895509112 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 -6.0865918731886541337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 7.5897964674290054887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 7.5897964674290054887 z final -11.481775311579450971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 7.5897964674290054887 z final -11.481775311579450971 11.481775311579450971 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 7.5897964674290054887 z final -11.481775311579450971 11.481775311579450971 xy final 0.024224552426999695909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 7.5897964674290054887 z final -11.481775311579450971 11.481775311579450971 xy final 0.024224552426999695909 xz final 0.037118143371549373877 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865918731886541337 6.0865918731886541337 y final -7.5897964674290054887 7.5897964674290054887 z final -11.481775311579450971 11.481775311579450971 xy final 0.024224552426999695909 xz final 0.037118143371549373877 yz final -0.0071466111705027982742 remap Changing box ... triclinic box = (-6.0865919 -7.5879004 -11.478907) to (6.0865919 7.5879004 11.478907) with tilt (0.024218501 0.037108871 -0.0071448259) triclinic box = (-6.0865919 -7.5897965 -11.478907) to (6.0865919 7.5897965 11.478907) with tilt (0.024218501 0.037108871 -0.0071448259) triclinic box = (-6.0865919 -7.5897965 -11.481775) to (6.0865919 7.5897965 11.481775) with tilt (0.024218501 0.037108871 -0.0071448259) triclinic box = (-6.0865919 -7.5897965 -11.481775) to (6.0865919 7.5897965 11.481775) with tilt (0.024224552 0.037108871 -0.0071448259) triclinic box = (-6.0865919 -7.5897965 -11.481775) to (6.0865919 7.5897965 11.481775) with tilt (0.024224552 0.037118143 -0.0071448259) triclinic box = (-6.0865919 -7.5897965 -11.481775) to (6.0865919 7.5897965 11.481775) with tilt (0.024224552 0.037118143 -0.0071466112) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29443311 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020527269 estimated relative force accuracy = 6.181726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.044867283 -2.7429459 2183.8728 -4058.0775 -1439.4433 345.75799 335.54974 -55.921823 -63.253835 2155.3149 -4005.0111 -1420.6201 341.23661 331.16184 -55.190548 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167494 ave 167494 max 167494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167494 Ave neighs/atom = 475.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 7.5916924945255397361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 7.5916924945255397361 z final -11.484643604187887433 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 7.5916924945255397361 z final -11.484643604187887433 11.484643604187887433 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 7.5916924945255397361 z final -11.484643604187887433 11.484643604187887433 xy final 0.024230604026406886431 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 7.5916924945255397361 z final -11.484643604187887433 11.484643604187887433 xy final 0.024230604026406886431 xz final 0.037127415952956203948 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0881123807762600464 6.0881123807762600464 y final -7.5916924945255397361 7.5916924945255397361 z final -11.484643604187887433 11.484643604187887433 xy final 0.024230604026406886431 xz final 0.037127415952956203948 yz final -0.0071483964843100681816 remap Changing box ... triclinic box = (-6.0881124 -7.5897965 -11.481775) to (6.0881124 7.5897965 11.481775) with tilt (0.024224552 0.037118143 -0.0071466112) triclinic box = (-6.0881124 -7.5916925 -11.481775) to (6.0881124 7.5916925 11.481775) with tilt (0.024224552 0.037118143 -0.0071466112) triclinic box = (-6.0881124 -7.5916925 -11.484644) to (6.0881124 7.5916925 11.484644) with tilt (0.024224552 0.037118143 -0.0071466112) triclinic box = (-6.0881124 -7.5916925 -11.484644) to (6.0881124 7.5916925 11.484644) with tilt (0.024230604 0.037118143 -0.0071466112) triclinic box = (-6.0881124 -7.5916925 -11.484644) to (6.0881124 7.5916925 11.484644) with tilt (0.024230604 0.037127416 -0.0071466112) triclinic box = (-6.0881124 -7.5916925 -11.484644) to (6.0881124 7.5916925 11.484644) with tilt (0.024230604 0.037127416 -0.0071483965) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442094 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020541016 estimated relative force accuracy = 6.1858659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.059965788 -2.7429338 1123.9522 -5001.9383 -2464.0344 358.04955 338.28599 -64.722751 -63.253556 1109.2546 -4936.5293 -2431.8129 353.36743 333.86231 -63.876389 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167358 ave 167358 max 167358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167358 Ave neighs/atom = 475.44886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 7.5935885216220748717 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 7.5935885216220748717 z final -11.487511896796327449 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 7.5935885216220748717 z final -11.487511896796327449 11.487511896796327449 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 7.5935885216220748717 z final -11.487511896796327449 11.487511896796327449 xy final 0.024236655625814083892 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 7.5935885216220748717 z final -11.487511896796327449 11.487511896796327449 xy final 0.024236655625814083892 xz final 0.03713668853436303402 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0896328883638668472 6.0896328883638668472 y final -7.5935885216220748717 7.5935885216220748717 z final -11.487511896796327449 11.487511896796327449 xy final 0.024236655625814083892 xz final 0.03713668853436303402 yz final -0.0071501817981173389563 remap Changing box ... triclinic box = (-6.0896329 -7.5916925 -11.484644) to (6.0896329 7.5916925 11.484644) with tilt (0.024230604 0.037127416 -0.0071483965) triclinic box = (-6.0896329 -7.5935885 -11.484644) to (6.0896329 7.5935885 11.484644) with tilt (0.024230604 0.037127416 -0.0071483965) triclinic box = (-6.0896329 -7.5935885 -11.487512) to (6.0896329 7.5935885 11.487512) with tilt (0.024230604 0.037127416 -0.0071483965) triclinic box = (-6.0896329 -7.5935885 -11.487512) to (6.0896329 7.5935885 11.487512) with tilt (0.024236656 0.037127416 -0.0071483965) triclinic box = (-6.0896329 -7.5935885 -11.487512) to (6.0896329 7.5935885 11.487512) with tilt (0.024236656 0.037136689 -0.0071483965) triclinic box = (-6.0896329 -7.5935885 -11.487512) to (6.0896329 7.5935885 11.487512) with tilt (0.024236656 0.037136689 -0.0071501818) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440876 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020554771 estimated relative force accuracy = 6.1900083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.075063144 -2.7429164 66.548616 -5943.65 -3486.735 370.36299 340.57489 -73.900016 -63.253154 65.678377 -5865.9265 -3441.1399 365.51985 336.12129 -72.933645 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167216 ave 167216 max 167216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167216 Ave neighs/atom = 475.04545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 7.5954845487186108954 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 7.5954845487186108954 z final -11.490380189404765687 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 7.5954845487186108954 z final -11.490380189404765687 11.490380189404765687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 7.5954845487186108954 z final -11.490380189404765687 11.490380189404765687 xy final 0.024242707225221277884 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 7.5954845487186108954 z final -11.490380189404765687 11.490380189404765687 xy final 0.024242707225221277884 xz final 0.03714596111576987103 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.091153395951473648 6.091153395951473648 y final -7.5954845487186108954 7.5954845487186108954 z final -11.490380189404765687 11.490380189404765687 xy final 0.024242707225221277884 xz final 0.03714596111576987103 yz final -0.007151967111924609731 remap Changing box ... triclinic box = (-6.0911534 -7.5935885 -11.487512) to (6.0911534 7.5935885 11.487512) with tilt (0.024236656 0.037136689 -0.0071501818) triclinic box = (-6.0911534 -7.5954845 -11.487512) to (6.0911534 7.5954845 11.487512) with tilt (0.024236656 0.037136689 -0.0071501818) triclinic box = (-6.0911534 -7.5954845 -11.49038) to (6.0911534 7.5954845 11.49038) with tilt (0.024236656 0.037136689 -0.0071501818) triclinic box = (-6.0911534 -7.5954845 -11.49038) to (6.0911534 7.5954845 11.49038) with tilt (0.024242707 0.037136689 -0.0071501818) triclinic box = (-6.0911534 -7.5954845 -11.49038) to (6.0911534 7.5954845 11.49038) with tilt (0.024242707 0.037145961 -0.0071501818) triclinic box = (-6.0911534 -7.5954845 -11.49038) to (6.0911534 7.5954845 11.49038) with tilt (0.024242707 0.037145961 -0.0071519671) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439659 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020568535 estimated relative force accuracy = 6.1941533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.090159708 -2.7428927 -988.51871 -6882.8594 -4507.0331 382.40173 342.84097 -83.150452 -63.252609 -975.59212 -6792.8541 -4448.0958 377.40117 338.35773 -82.063115 Loop time of 5.82e-07 on 1 procs for 0 steps with 352 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167114 ave 167114 max 167114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167114 Ave neighs/atom = 474.75568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 7.5973805758151442546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 7.5973805758151442546 z final -11.493248482013203926 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 7.5973805758151442546 z final -11.493248482013203926 11.493248482013203926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 7.5973805758151442546 z final -11.493248482013203926 11.493248482013203926 xy final 0.024248758824628471875 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 7.5973805758151442546 z final -11.493248482013203926 11.493248482013203926 xy final 0.024248758824628471875 xz final 0.037155233697176701102 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926739035390795607 6.0926739035390795607 y final -7.5973805758151442546 7.5973805758151442546 z final -11.493248482013203926 11.493248482013203926 xy final 0.024248758824628471875 xz final 0.037155233697176701102 yz final -0.007153752425731878771 remap Changing box ... triclinic box = (-6.0926739 -7.5954845 -11.49038) to (6.0926739 7.5954845 11.49038) with tilt (0.024242707 0.037145961 -0.0071519671) triclinic box = (-6.0926739 -7.5973806 -11.49038) to (6.0926739 7.5973806 11.49038) with tilt (0.024242707 0.037145961 -0.0071519671) triclinic box = (-6.0926739 -7.5973806 -11.493248) to (6.0926739 7.5973806 11.493248) with tilt (0.024242707 0.037145961 -0.0071519671) triclinic box = (-6.0926739 -7.5973806 -11.493248) to (6.0926739 7.5973806 11.493248) with tilt (0.024248759 0.037145961 -0.0071519671) triclinic box = (-6.0926739 -7.5973806 -11.493248) to (6.0926739 7.5973806 11.493248) with tilt (0.024248759 0.037155234 -0.0071519671) triclinic box = (-6.0926739 -7.5973806 -11.493248) to (6.0926739 7.5973806 11.493248) with tilt (0.024248759 0.037155234 -0.0071537524) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29438442 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020582308 estimated relative force accuracy = 6.1983009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.10525507 -2.7428624 -2041.3205 -7819.9756 -5524.0029 394.50633 344.98536 -92.288005 -63.251911 -2014.6267 -7717.7159 -5451.767 389.34747 340.47408 -91.081179 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166996 ave 166996 max 166996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166996 Ave neighs/atom = 474.42045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 7.5992766029116793902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 7.5992766029116793902 z final -11.496116774621642165 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 7.5992766029116793902 z final -11.496116774621642165 11.496116774621642165 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 7.5992766029116793902 z final -11.496116774621642165 11.496116774621642165 xy final 0.024254810424035665867 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 7.5992766029116793902 z final -11.496116774621642165 11.496116774621642165 xy final 0.024254810424035665867 xz final 0.037164506278583531174 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941944111266863615 6.0941944111266863615 y final -7.5992766029116793902 7.5992766029116793902 z final -11.496116774621642165 11.496116774621642165 xy final 0.024254810424035665867 xz final 0.037164506278583531174 yz final -0.0071555377395391495457 remap Changing box ... triclinic box = (-6.0941944 -7.5973806 -11.493248) to (6.0941944 7.5973806 11.493248) with tilt (0.024248759 0.037155234 -0.0071537524) triclinic box = (-6.0941944 -7.5992766 -11.493248) to (6.0941944 7.5992766 11.493248) with tilt (0.024248759 0.037155234 -0.0071537524) triclinic box = (-6.0941944 -7.5992766 -11.496117) to (6.0941944 7.5992766 11.496117) with tilt (0.024248759 0.037155234 -0.0071537524) triclinic box = (-6.0941944 -7.5992766 -11.496117) to (6.0941944 7.5992766 11.496117) with tilt (0.02425481 0.037155234 -0.0071537524) triclinic box = (-6.0941944 -7.5992766 -11.496117) to (6.0941944 7.5992766 11.496117) with tilt (0.02425481 0.037164506 -0.0071537524) triclinic box = (-6.0941944 -7.5992766 -11.496117) to (6.0941944 7.5992766 11.496117) with tilt (0.02425481 0.037164506 -0.0071555377) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437224 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020596089 estimated relative force accuracy = 6.202451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.12034963 -2.7428274 -3091.6614 -8754.4854 -6540.0997 406.64772 347.20954 -101.24976 -63.251103 -3051.2326 -8640.0053 -6454.5765 401.3301 342.66918 -99.925744 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166878 ave 166878 max 166878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166878 Ave neighs/atom = 474.08523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 7.601172630008215414 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 7.601172630008215414 z final -11.49898506723008218 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 7.601172630008215414 z final -11.49898506723008218 11.49898506723008218 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 7.601172630008215414 z final -11.49898506723008218 11.49898506723008218 xy final 0.024260862023442863328 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 7.601172630008215414 z final -11.49898506723008218 11.49898506723008218 xy final 0.024260862023442863328 xz final 0.037173778859990368184 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0957149187142931623 6.0957149187142931623 y final -7.601172630008215414 7.601172630008215414 z final -11.49898506723008218 11.49898506723008218 xy final 0.024260862023442863328 xz final 0.037173778859990368184 yz final -0.0071573230533464203204 remap Changing box ... triclinic box = (-6.0957149 -7.5992766 -11.496117) to (6.0957149 7.5992766 11.496117) with tilt (0.02425481 0.037164506 -0.0071555377) triclinic box = (-6.0957149 -7.6011726 -11.496117) to (6.0957149 7.6011726 11.496117) with tilt (0.02425481 0.037164506 -0.0071555377) triclinic box = (-6.0957149 -7.6011726 -11.498985) to (6.0957149 7.6011726 11.498985) with tilt (0.02425481 0.037164506 -0.0071555377) triclinic box = (-6.0957149 -7.6011726 -11.498985) to (6.0957149 7.6011726 11.498985) with tilt (0.024260862 0.037164506 -0.0071555377) triclinic box = (-6.0957149 -7.6011726 -11.498985) to (6.0957149 7.6011726 11.498985) with tilt (0.024260862 0.037173779 -0.0071555377) triclinic box = (-6.0957149 -7.6011726 -11.498985) to (6.0957149 7.6011726 11.498985) with tilt (0.024260862 0.037173779 -0.0071573231) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436007 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020609879 estimated relative force accuracy = 6.2066037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.13544379 -2.7427851 -4139.2347 -9686.4605 -7553.3112 419.0297 349.59447 -110.42963 -63.250127 -4085.107 -9559.7933 -7454.5386 413.55016 345.02292 -108.98557 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166750 ave 166750 max 166750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166750 Ave neighs/atom = 473.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 7.6030686571047487732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 7.6030686571047487732 z final -11.501853359838518642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 7.6030686571047487732 z final -11.501853359838518642 11.501853359838518642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 7.6030686571047487732 z final -11.501853359838518642 11.501853359838518642 xy final 0.02426691362285005385 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 7.6030686571047487732 z final -11.501853359838518642 11.501853359838518642 xy final 0.02426691362285005385 xz final 0.037183051441397198256 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.097235426301899075 6.097235426301899075 y final -7.6030686571047487732 7.6030686571047487732 z final -11.501853359838518642 11.501853359838518642 xy final 0.02426691362285005385 xz final 0.037183051441397198256 yz final -0.0071591083671536893604 remap Changing box ... triclinic box = (-6.0972354 -7.6011726 -11.498985) to (6.0972354 7.6011726 11.498985) with tilt (0.024260862 0.037173779 -0.0071573231) triclinic box = (-6.0972354 -7.6030687 -11.498985) to (6.0972354 7.6030687 11.498985) with tilt (0.024260862 0.037173779 -0.0071573231) triclinic box = (-6.0972354 -7.6030687 -11.501853) to (6.0972354 7.6030687 11.501853) with tilt (0.024260862 0.037173779 -0.0071573231) triclinic box = (-6.0972354 -7.6030687 -11.501853) to (6.0972354 7.6030687 11.501853) with tilt (0.024266914 0.037173779 -0.0071573231) triclinic box = (-6.0972354 -7.6030687 -11.501853) to (6.0972354 7.6030687 11.501853) with tilt (0.024266914 0.037183051 -0.0071573231) triclinic box = (-6.0972354 -7.6030687 -11.501853) to (6.0972354 7.6030687 11.501853) with tilt (0.024266914 0.037183051 -0.0071591084) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2943479 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020623677 estimated relative force accuracy = 6.2107589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.15053683 -2.7427411 -5185.2152 -10617.091 -8565.8438 431.06476 352.06746 -119.47632 -63.249113 -5117.4095 -10478.254 -8453.8306 425.42784 347.46357 -117.91396 Loop time of 5.82e-07 on 1 procs for 0 steps with 352 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166626 ave 166626 max 166626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166626 Ave neighs/atom = 473.36932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 7.6049646842012847969 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 7.6049646842012847969 z final -11.504721652446958657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 7.6049646842012847969 z final -11.504721652446958657 11.504721652446958657 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 7.6049646842012847969 z final -11.504721652446958657 11.504721652446958657 xy final 0.024272965222257251311 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 7.6049646842012847969 z final -11.504721652446958657 11.504721652446958657 xy final 0.024272965222257251311 xz final 0.037192324022804035266 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987559338895058758 6.0987559338895058758 y final -7.6049646842012847969 7.6049646842012847969 z final -11.504721652446958657 11.504721652446958657 xy final 0.024272965222257251311 xz final 0.037192324022804035266 yz final -0.0071608936809609610025 remap Changing box ... triclinic box = (-6.0987559 -7.6030687 -11.501853) to (6.0987559 7.6030687 11.501853) with tilt (0.024266914 0.037183051 -0.0071591084) triclinic box = (-6.0987559 -7.6049647 -11.501853) to (6.0987559 7.6049647 11.501853) with tilt (0.024266914 0.037183051 -0.0071591084) triclinic box = (-6.0987559 -7.6049647 -11.504722) to (6.0987559 7.6049647 11.504722) with tilt (0.024266914 0.037183051 -0.0071591084) triclinic box = (-6.0987559 -7.6049647 -11.504722) to (6.0987559 7.6049647 11.504722) with tilt (0.024272965 0.037183051 -0.0071591084) triclinic box = (-6.0987559 -7.6049647 -11.504722) to (6.0987559 7.6049647 11.504722) with tilt (0.024272965 0.037192324 -0.0071591084) triclinic box = (-6.0987559 -7.6049647 -11.504722) to (6.0987559 7.6049647 11.504722) with tilt (0.024272965 0.037192324 -0.0071608937) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29433573 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020637483 estimated relative force accuracy = 6.2149167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.16562965 -2.7426893 -6228.4166 -11545.267 -9575.0707 442.99296 354.88501 -128.39306 -63.247917 -6146.9692 -11394.293 -9449.86 437.20005 350.24428 -126.7141 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166510 ave 166510 max 166510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166510 Ave neighs/atom = 473.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 7.6068607112978181561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 7.6068607112978181561 z final -11.50758994505539512 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 7.6068607112978181561 z final -11.50758994505539512 11.50758994505539512 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 7.6068607112978181561 z final -11.50758994505539512 11.50758994505539512 xy final 0.024279016821664441833 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 7.6068607112978181561 z final -11.50758994505539512 11.50758994505539512 xy final 0.024279016821664441833 xz final 0.037201596604210858399 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002764414771117885 6.1002764414771117885 y final -7.6068607112978181561 7.6068607112978181561 z final -11.50758994505539512 11.50758994505539512 xy final 0.024279016821664441833 xz final 0.037201596604210858399 yz final -0.0071626789947682300425 remap Changing box ... triclinic box = (-6.1002764 -7.6049647 -11.504722) to (6.1002764 7.6049647 11.504722) with tilt (0.024272965 0.037192324 -0.0071608937) triclinic box = (-6.1002764 -7.6068607 -11.504722) to (6.1002764 7.6068607 11.504722) with tilt (0.024272965 0.037192324 -0.0071608937) triclinic box = (-6.1002764 -7.6068607 -11.50759) to (6.1002764 7.6068607 11.50759) with tilt (0.024272965 0.037192324 -0.0071608937) triclinic box = (-6.1002764 -7.6068607 -11.50759) to (6.1002764 7.6068607 11.50759) with tilt (0.024279017 0.037192324 -0.0071608937) triclinic box = (-6.1002764 -7.6068607 -11.50759) to (6.1002764 7.6068607 11.50759) with tilt (0.024279017 0.037201597 -0.0071608937) triclinic box = (-6.1002764 -7.6068607 -11.50759) to (6.1002764 7.6068607 11.50759) with tilt (0.024279017 0.037201597 -0.007162679) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29432356 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020651298 estimated relative force accuracy = 6.219077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.18070911 -2.7426312 -7268.8934 -12470.804 -10582.545 455.33774 357.33424 -137.27256 -63.246577 -7173.84 -12307.726 -10444.16 449.38341 352.66148 -135.47748 Loop time of 7.22e-07 on 1 procs for 0 steps with 352 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166388 ave 166388 max 166388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166388 Ave neighs/atom = 472.69318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 7.6087567383943541799 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 7.6087567383943541799 z final -11.510458237663835135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 7.6087567383943541799 z final -11.510458237663835135 11.510458237663835135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 7.6087567383943541799 z final -11.510458237663835135 11.510458237663835135 xy final 0.024285068421071639294 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 7.6087567383943541799 z final -11.510458237663835135 11.510458237663835135 xy final 0.024285068421071639294 xz final 0.037210869185617695409 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017969490647185893 6.1017969490647185893 y final -7.6087567383943541799 7.6087567383943541799 z final -11.510458237663835135 11.510458237663835135 xy final 0.024285068421071639294 xz final 0.037210869185617695409 yz final -0.0071644643085755008172 remap Changing box ... triclinic box = (-6.1017969 -7.6068607 -11.50759) to (6.1017969 7.6068607 11.50759) with tilt (0.024279017 0.037201597 -0.007162679) triclinic box = (-6.1017969 -7.6087567 -11.50759) to (6.1017969 7.6087567 11.50759) with tilt (0.024279017 0.037201597 -0.007162679) triclinic box = (-6.1017969 -7.6087567 -11.510458) to (6.1017969 7.6087567 11.510458) with tilt (0.024279017 0.037201597 -0.007162679) triclinic box = (-6.1017969 -7.6087567 -11.510458) to (6.1017969 7.6087567 11.510458) with tilt (0.024285068 0.037201597 -0.007162679) triclinic box = (-6.1017969 -7.6087567 -11.510458) to (6.1017969 7.6087567 11.510458) with tilt (0.024285068 0.037210869 -0.007162679) triclinic box = (-6.1017969 -7.6087567 -11.510458) to (6.1017969 7.6087567 11.510458) with tilt (0.024285068 0.037210869 -0.0071644643) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29431139 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020665121 estimated relative force accuracy = 6.2232399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.19579912 -2.74257 -8307.6821 -13394.685 -11588.658 467.37812 359.72434 -146.1985 -63.245166 -8199.0448 -13219.526 -11437.117 461.26634 355.02032 -144.28671 Loop time of 8.82e-07 on 1 procs for 0 steps with 352 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166266 ave 166266 max 166266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166266 Ave neighs/atom = 472.34659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 7.6106527654908893155 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 7.6106527654908893155 z final -11.51332653027227515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 7.6106527654908893155 z final -11.51332653027227515 11.51332653027227515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 7.6106527654908893155 z final -11.51332653027227515 11.51332653027227515 xy final 0.024291120020478836755 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 7.6106527654908893155 z final -11.51332653027227515 11.51332653027227515 xy final 0.024291120020478836755 xz final 0.03722014176702453242 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1033174566523253901 6.1033174566523253901 y final -7.6106527654908893155 7.6106527654908893155 z final -11.51332653027227515 11.51332653027227515 xy final 0.024291120020478836755 xz final 0.03722014176702453242 yz final -0.0071662496223827715919 remap Changing box ... triclinic box = (-6.1033175 -7.6087567 -11.510458) to (6.1033175 7.6087567 11.510458) with tilt (0.024285068 0.037210869 -0.0071644643) triclinic box = (-6.1033175 -7.6106528 -11.510458) to (6.1033175 7.6106528 11.510458) with tilt (0.024285068 0.037210869 -0.0071644643) triclinic box = (-6.1033175 -7.6106528 -11.513327) to (6.1033175 7.6106528 11.513327) with tilt (0.024285068 0.037210869 -0.0071644643) triclinic box = (-6.1033175 -7.6106528 -11.513327) to (6.1033175 7.6106528 11.513327) with tilt (0.02429112 0.037210869 -0.0071644643) triclinic box = (-6.1033175 -7.6106528 -11.513327) to (6.1033175 7.6106528 11.513327) with tilt (0.02429112 0.037220142 -0.0071644643) triclinic box = (-6.1033175 -7.6106528 -11.513327) to (6.1033175 7.6106528 11.513327) with tilt (0.02429112 0.037220142 -0.0071662496) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29429922 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020678953 estimated relative force accuracy = 6.2274054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.2108891 -2.7425021 -9344.0264 -14316.325 -12591.968 479.30735 361.93268 -155.08596 -63.243601 -9221.837 -14129.114 -12427.306 473.03957 357.19979 -153.05795 Loop time of 5.51e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166164 ave 166164 max 166164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166164 Ave neighs/atom = 472.05682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 7.6125487925874226747 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 7.6125487925874226747 z final -11.516194822880711612 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 7.6125487925874226747 z final -11.516194822880711612 11.516194822880711612 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 7.6125487925874226747 z final -11.516194822880711612 11.516194822880711612 xy final 0.024297171619886027277 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 7.6125487925874226747 z final -11.516194822880711612 11.516194822880711612 xy final 0.024297171619886027277 xz final 0.037229414348431355553 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1048379642399313028 6.1048379642399313028 y final -7.6125487925874226747 7.6125487925874226747 z final -11.516194822880711612 11.516194822880711612 xy final 0.024297171619886027277 xz final 0.037229414348431355553 yz final -0.0071680349361900406319 remap Changing box ... triclinic box = (-6.104838 -7.6106528 -11.513327) to (6.104838 7.6106528 11.513327) with tilt (0.02429112 0.037220142 -0.0071662496) triclinic box = (-6.104838 -7.6125488 -11.513327) to (6.104838 7.6125488 11.513327) with tilt (0.02429112 0.037220142 -0.0071662496) triclinic box = (-6.104838 -7.6125488 -11.516195) to (6.104838 7.6125488 11.516195) with tilt (0.02429112 0.037220142 -0.0071662496) triclinic box = (-6.104838 -7.6125488 -11.516195) to (6.104838 7.6125488 11.516195) with tilt (0.024297172 0.037220142 -0.0071662496) triclinic box = (-6.104838 -7.6125488 -11.516195) to (6.104838 7.6125488 11.516195) with tilt (0.024297172 0.037229414 -0.0071662496) triclinic box = (-6.104838 -7.6125488 -11.516195) to (6.104838 7.6125488 11.516195) with tilt (0.024297172 0.037229414 -0.0071680349) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29428706 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020692794 estimated relative force accuracy = 6.2315734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.22597948 -2.7424278 -10377.617 -15235.242 -13593.46 491.39526 364.57213 -163.63283 -63.241887 -10241.911 -15036.015 -13415.702 484.96941 359.80471 -161.49305 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166046 ave 166046 max 166046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166046 Ave neighs/atom = 471.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 7.6144448196839586984 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 7.6144448196839586984 z final -11.519063115489151627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 7.6144448196839586984 z final -11.519063115489151627 11.519063115489151627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 7.6144448196839586984 z final -11.519063115489151627 11.519063115489151627 xy final 0.024303223219293221269 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 7.6144448196839586984 z final -11.519063115489151627 11.519063115489151627 xy final 0.024303223219293221269 xz final 0.037238686929838192563 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063584718275381036 6.1063584718275381036 y final -7.6144448196839586984 7.6144448196839586984 z final -11.519063115489151627 11.519063115489151627 xy final 0.024303223219293221269 xz final 0.037238686929838192563 yz final -0.0071698202499973114066 remap Changing box ... triclinic box = (-6.1063585 -7.6125488 -11.516195) to (6.1063585 7.6125488 11.516195) with tilt (0.024297172 0.037229414 -0.0071680349) triclinic box = (-6.1063585 -7.6144448 -11.516195) to (6.1063585 7.6144448 11.516195) with tilt (0.024297172 0.037229414 -0.0071680349) triclinic box = (-6.1063585 -7.6144448 -11.519063) to (6.1063585 7.6144448 11.519063) with tilt (0.024297172 0.037229414 -0.0071680349) triclinic box = (-6.1063585 -7.6144448 -11.519063) to (6.1063585 7.6144448 11.519063) with tilt (0.024303223 0.037229414 -0.0071680349) triclinic box = (-6.1063585 -7.6144448 -11.519063) to (6.1063585 7.6144448 11.519063) with tilt (0.024303223 0.037238687 -0.0071680349) triclinic box = (-6.1063585 -7.6144448 -11.519063) to (6.1063585 7.6144448 11.519063) with tilt (0.024303223 0.037238687 -0.0071698202) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29427489 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020706643 estimated relative force accuracy = 6.2357439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.24106761 -2.7423497 -11409.345 -16152.346 -14593.404 503.46575 366.95184 -172.49183 -63.240086 -11260.148 -15941.126 -14402.57 496.88206 362.15331 -170.2362 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165910 ave 165910 max 165910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165910 Ave neighs/atom = 471.33523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 7.616340846780493834 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 7.616340846780493834 z final -11.521931408097589866 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 7.616340846780493834 z final -11.521931408097589866 11.521931408097589866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 7.616340846780493834 z final -11.521931408097589866 11.521931408097589866 xy final 0.02430927481870041873 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 7.616340846780493834 z final -11.521931408097589866 11.521931408097589866 xy final 0.02430927481870041873 xz final 0.037247959511245029574 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078789794151449044 6.1078789794151449044 y final -7.616340846780493834 7.616340846780493834 z final -11.521931408097589866 11.521931408097589866 xy final 0.02430927481870041873 xz final 0.037247959511245029574 yz final -0.0071716055638045821813 remap Changing box ... triclinic box = (-6.107879 -7.6144448 -11.519063) to (6.107879 7.6144448 11.519063) with tilt (0.024303223 0.037238687 -0.0071698202) triclinic box = (-6.107879 -7.6163408 -11.519063) to (6.107879 7.6163408 11.519063) with tilt (0.024303223 0.037238687 -0.0071698202) triclinic box = (-6.107879 -7.6163408 -11.521931) to (6.107879 7.6163408 11.521931) with tilt (0.024303223 0.037238687 -0.0071698202) triclinic box = (-6.107879 -7.6163408 -11.521931) to (6.107879 7.6163408 11.521931) with tilt (0.024309275 0.037238687 -0.0071698202) triclinic box = (-6.107879 -7.6163408 -11.521931) to (6.107879 7.6163408 11.521931) with tilt (0.024309275 0.03724796 -0.0071698202) triclinic box = (-6.107879 -7.6163408 -11.521931) to (6.107879 7.6163408 11.521931) with tilt (0.024309275 0.03724796 -0.0071716056) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29426272 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000207205 estimated relative force accuracy = 6.239917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.25615598 -2.7422649 -12438.482 -17067.106 -15590.869 515.54908 369.54937 -181.38666 -63.238131 -12275.827 -16843.924 -15386.991 508.80738 364.71687 -179.01471 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165802 ave 165802 max 165802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165802 Ave neighs/atom = 471.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 7.6182368738770280814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 7.6182368738770280814 z final -11.524799700706028105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 7.6182368738770280814 z final -11.524799700706028105 11.524799700706028105 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 7.6182368738770280814 z final -11.524799700706028105 11.524799700706028105 xy final 0.024315326418107609252 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 7.6182368738770280814 z final -11.524799700706028105 11.524799700706028105 xy final 0.024315326418107609252 xz final 0.037257232092651852706 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093994870027508171 6.1093994870027508171 y final -7.6182368738770280814 7.6182368738770280814 z final -11.524799700706028105 11.524799700706028105 xy final 0.024315326418107609252 xz final 0.037257232092651852706 yz final -0.0071733908776118520886 remap Changing box ... triclinic box = (-6.1093995 -7.6163408 -11.521931) to (6.1093995 7.6163408 11.521931) with tilt (0.024309275 0.03724796 -0.0071716056) triclinic box = (-6.1093995 -7.6182369 -11.521931) to (6.1093995 7.6182369 11.521931) with tilt (0.024309275 0.03724796 -0.0071716056) triclinic box = (-6.1093995 -7.6182369 -11.5248) to (6.1093995 7.6182369 11.5248) with tilt (0.024309275 0.03724796 -0.0071716056) triclinic box = (-6.1093995 -7.6182369 -11.5248) to (6.1093995 7.6182369 11.5248) with tilt (0.024315326 0.03724796 -0.0071716056) triclinic box = (-6.1093995 -7.6182369 -11.5248) to (6.1093995 7.6182369 11.5248) with tilt (0.024315326 0.037257232 -0.0071716056) triclinic box = (-6.1093995 -7.6182369 -11.5248) to (6.1093995 7.6182369 11.5248) with tilt (0.024315326 0.037257232 -0.0071733909) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29425056 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020734366 estimated relative force accuracy = 6.2440927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.27124309 -2.7421751 -13465.419 -17979.559 -16586.636 527.44199 371.91779 -190.24623 -63.23606 -13289.335 -17744.445 -16369.737 520.54477 367.05432 -187.75843 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165664 ave 165664 max 165664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165664 Ave neighs/atom = 470.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 7.620132900973563217 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 7.620132900973563217 z final -11.527667993314466344 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 7.620132900973563217 z final -11.527667993314466344 11.527667993314466344 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 7.620132900973563217 z final -11.527667993314466344 11.527667993314466344 xy final 0.024321378017514806713 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 7.620132900973563217 z final -11.527667993314466344 11.527667993314466344 xy final 0.024321378017514806713 xz final 0.037266504674058689717 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109199945903576179 6.1109199945903576179 y final -7.620132900973563217 7.620132900973563217 z final -11.527667993314466344 11.527667993314466344 xy final 0.024321378017514806713 xz final 0.037266504674058689717 yz final -0.0071751761914191228633 remap Changing box ... triclinic box = (-6.11092 -7.6182369 -11.5248) to (6.11092 7.6182369 11.5248) with tilt (0.024315326 0.037257232 -0.0071733909) triclinic box = (-6.11092 -7.6201329 -11.5248) to (6.11092 7.6201329 11.5248) with tilt (0.024315326 0.037257232 -0.0071733909) triclinic box = (-6.11092 -7.6201329 -11.527668) to (6.11092 7.6201329 11.527668) with tilt (0.024315326 0.037257232 -0.0071733909) triclinic box = (-6.11092 -7.6201329 -11.527668) to (6.11092 7.6201329 11.527668) with tilt (0.024321378 0.037257232 -0.0071733909) triclinic box = (-6.11092 -7.6201329 -11.527668) to (6.11092 7.6201329 11.527668) with tilt (0.024321378 0.037266505 -0.0071733909) triclinic box = (-6.11092 -7.6201329 -11.527668) to (6.11092 7.6201329 11.527668) with tilt (0.024321378 0.037266505 -0.0071751762) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29423839 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002074824 estimated relative force accuracy = 6.2482709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.28634398 -2.7420796 -14489.958 -18890.371 -17579.884 539.43354 374.31659 -199.21649 -63.233858 -14300.476 -18643.347 -17349.997 532.37951 369.42175 -196.61139 Loop time of 7.31e-07 on 1 procs for 0 steps with 352 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165534 ave 165534 max 165534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165534 Ave neighs/atom = 470.26705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 7.6220289280700974643 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 7.6220289280700974643 z final -11.530536285922904582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 7.6220289280700974643 z final -11.530536285922904582 11.530536285922904582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 7.6220289280700974643 z final -11.530536285922904582 11.530536285922904582 xy final 0.024327429616921997235 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 7.6220289280700974643 z final -11.530536285922904582 11.530536285922904582 xy final 0.024327429616921997235 xz final 0.037275777255465519788 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124405021779635305 6.1124405021779635305 y final -7.6220289280700974643 7.6220289280700974643 z final -11.530536285922904582 11.530536285922904582 xy final 0.024327429616921997235 xz final 0.037275777255465519788 yz final -0.0071769615052263919033 remap Changing box ... triclinic box = (-6.1124405 -7.6201329 -11.527668) to (6.1124405 7.6201329 11.527668) with tilt (0.024321378 0.037266505 -0.0071751762) triclinic box = (-6.1124405 -7.6220289 -11.527668) to (6.1124405 7.6220289 11.527668) with tilt (0.024321378 0.037266505 -0.0071751762) triclinic box = (-6.1124405 -7.6220289 -11.530536) to (6.1124405 7.6220289 11.530536) with tilt (0.024321378 0.037266505 -0.0071751762) triclinic box = (-6.1124405 -7.6220289 -11.530536) to (6.1124405 7.6220289 11.530536) with tilt (0.02432743 0.037266505 -0.0071751762) triclinic box = (-6.1124405 -7.6220289 -11.530536) to (6.1124405 7.6220289 11.530536) with tilt (0.02432743 0.037275777 -0.0071751762) triclinic box = (-6.1124405 -7.6220289 -11.530536) to (6.1124405 7.6220289 11.530536) with tilt (0.02432743 0.037275777 -0.0071769615) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29422623 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020762123 estimated relative force accuracy = 6.2524516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0.30142938 -2.7419786 -15512.1 -19798.654 -18571.527 551.49751 376.88859 -208.18696 -63.231528 -15309.253 -19539.752 -18328.672 544.28572 371.96012 -205.46455 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165442 ave 165442 max 165442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165442 Ave neighs/atom = 470.00568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 91.202766055895509112 found at scale 1.0004999999999999449 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 -6.0850713656010473329 $(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 -6.0850713656010473329 6.0850713656010473329 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 -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 $(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 -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 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 -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 $(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 -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 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 -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final 0.024218500827592498448 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final 0.024218500827592498448 xz final 0.037108870790142536866 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0850713656010473329 6.0850713656010473329 y final -7.5879004403324703532 7.5879004403324703532 z final -11.478907018971010956 11.478907018971010956 xy final 0.024218500827592498448 xz final 0.037108870790142536866 yz final -0.0071448258566955274995 remap Changing box ... triclinic box = (-6.0850714 -7.6220289 -11.530536) to (6.0850714 7.6220289 11.530536) with tilt (0.02432743 0.037275777 -0.0071769615) triclinic box = (-6.0850714 -7.5879004 -11.530536) to (6.0850714 7.5879004 11.530536) with tilt (0.02432743 0.037275777 -0.0071769615) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.02432743 0.037275777 -0.0071769615) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024218501 0.037275777 -0.0071769615) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024218501 0.037108871 -0.0071769615) triclinic box = (-6.0850714 -7.5879004 -11.478907) to (6.0850714 7.5879004 11.478907) with tilt (0.024218501 0.037108871 -0.0071448259) # 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) = 0.29444529 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002051353 estimated relative force accuracy = 6.1775886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2741 0 -2.742951 3246.681 -3111.5196 -412.39499 333.65078 333.1649 -46.859531 -63.253953 3204.225 -3070.8311 -407.00221 329.28772 328.80819 -46.246761 2759 0 -2.7429887 7.9707836 -7.4642695 -0.88613826 15.453261 122.57649 -4.7753389 -63.254823 7.8665518 -7.3666612 -0.87455047 15.251183 120.97359 -4.712893 Loop time of 0.214111 on 1 procs for 18 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2539527084952 -63.2548226079392 -63.2548226079392 Force two-norm initial, final = 276.30519 4.1024389 Force max component initial, final = 198.08453 3.9732723 Final line search alpha, max atom move = 1.9662634e-07 7.8125e-07 Iterations, force evaluations = 18 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088586 | 0.088586 | 0.088586 | 0.0 | 41.37 Bond | 0.0013496 | 0.0013496 | 0.0013496 | 0.0 | 0.63 Kspace | 0.04452 | 0.04452 | 0.04452 | 0.0 | 20.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066739 | 0.00066739 | 0.00066739 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5573e-05 | 4.5573e-05 | 4.5573e-05 | 0.0 | 0.02 Other | | 0.07894 | | | 36.87 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167622 ave 167622 max 167622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167622 Ave neighs/atom = 476.19886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944397 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020526066 estimated relative force accuracy = 6.1813637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2759 0.093069623 -2.7429887 7.0268285 -8.6161202 -1.4232867 15.015859 122.81484 -4.5445195 -63.254823 6.9349405 -8.5034494 -1.4046747 14.8195 121.20883 -4.485092 2827 0.0026389993 -2.7430217 3651.72 -834.53016 1164.829 214.77973 283.17655 -20.703648 -63.255584 3603.9674 -823.61723 1149.5968 211.97112 279.47353 -20.432912 Loop time of 0.345337 on 1 procs for 68 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2548226205863 -63.2555822724402 -63.2555835342221 Force two-norm initial, final = 25.60607 0.2297793 Force max component initial, final = 2.1462365 0.06085677 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 | 0.22728 | 0.22728 | 0.22728 | 0.0 | 65.81 Bond | 0.0030513 | 0.0030513 | 0.0030513 | 0.0 | 0.88 Kspace | 0.11267 | 0.11267 | 0.11267 | 0.0 | 32.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006518 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167646 ave 167646 max 167646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167646 Ave neighs/atom = 476.26705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 9 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.0941184978102693748 variable xhi_orig string $(xhi) variable xhi_orig string 6.0941184978102693748 variable ylo_orig string $(ylo) variable ylo_orig string -7.5765537748132683049 variable yhi_orig string $(yhi) variable yhi_orig string 7.5765537748132683049 variable zlo_orig string $(zlo) variable zlo_orig string -11.476396255139427183 variable zhi_orig string $(zhi) variable zhi_orig string 11.476396255139427183 variable xy_orig string $(xy) variable xy_orig string 0.027867264378630282606 variable xz_orig string $(xz) variable xz_orig string 0.041627267123786414194 variable yz_orig string $(yz) variable yz_orig string -0.0076510311523763181382 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 -6.0636479053212175572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 7.538671005939201919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 7.538671005939201919 z final -11.41901427386373058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 7.538671005939201919 z final -11.41901427386373058 11.41901427386373058 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 7.538671005939201919 z final -11.41901427386373058 11.41901427386373058 xy final 0.027727928056737131263 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 7.538671005939201919 z final -11.41901427386373058 11.41901427386373058 xy final 0.027727928056737131263 xz final 0.041419130788167481116 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0636479053212175572 6.0636479053212175572 y final -7.538671005939201919 7.538671005939201919 z final -11.41901427386373058 11.41901427386373058 xy final 0.027727928056737131263 xz final 0.041419130788167481116 yz final -0.0076127759966144363871 remap Changing box ... triclinic box = (-6.0636479 -7.5765538 -11.476396) to (6.0636479 7.5765538 11.476396) with tilt (0.027867264 0.041627267 -0.0076510312) triclinic box = (-6.0636479 -7.538671 -11.476396) to (6.0636479 7.538671 11.476396) with tilt (0.027867264 0.041627267 -0.0076510312) triclinic box = (-6.0636479 -7.538671 -11.419014) to (6.0636479 7.538671 11.419014) with tilt (0.027867264 0.041627267 -0.0076510312) triclinic box = (-6.0636479 -7.538671 -11.419014) to (6.0636479 7.538671 11.419014) with tilt (0.027727928 0.041627267 -0.0076510312) triclinic box = (-6.0636479 -7.538671 -11.419014) to (6.0636479 7.538671 11.419014) with tilt (0.027727928 0.041419131 -0.0076510312) triclinic box = (-6.0636479 -7.538671 -11.419014) to (6.0636479 7.538671 11.419014) with tilt (0.027727928 0.041419131 -0.007612776) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946835 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020252743 estimated relative force accuracy = 6.0990534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.30212322 -2.741768 25449.62 18567.043 22208.425 -35.231738 235.12413 163.87163 -63.226673 25116.822 18324.247 21918.012 -34.771022 232.04947 161.72872 Loop time of 8.52e-07 on 1 procs for 0 steps with 352 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170120 ave 170120 max 170120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170120 Ave neighs/atom = 483.29545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21786.360043650496664 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 -6.0651714349456700148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 7.5405651443829047054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 7.5405651443829047054 z final -11.421883372927513989 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 7.5405651443829047054 z final -11.421883372927513989 11.421883372927513989 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 7.5405651443829047054 z final -11.421883372927513989 11.421883372927513989 xy final 0.027734894872831789003 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 7.5405651443829047054 z final -11.421883372927513989 11.421883372927513989 xy final 0.027734894872831789003 xz final 0.041429537604948427076 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0651714349456700148 6.0651714349456700148 y final -7.5405651443829047054 7.5405651443829047054 z final -11.421883372927513989 11.421883372927513989 xy final 0.027734894872831789003 xz final 0.041429537604948427076 yz final -0.0076146887544025305614 remap Changing box ... triclinic box = (-6.0651714 -7.538671 -11.419014) to (6.0651714 7.538671 11.419014) with tilt (0.027727928 0.041419131 -0.007612776) triclinic box = (-6.0651714 -7.5405651 -11.419014) to (6.0651714 7.5405651 11.419014) with tilt (0.027727928 0.041419131 -0.007612776) triclinic box = (-6.0651714 -7.5405651 -11.421883) to (6.0651714 7.5405651 11.421883) with tilt (0.027727928 0.041419131 -0.007612776) triclinic box = (-6.0651714 -7.5405651 -11.421883) to (6.0651714 7.5405651 11.421883) with tilt (0.027734895 0.041419131 -0.007612776) triclinic box = (-6.0651714 -7.5405651 -11.421883) to (6.0651714 7.5405651 11.421883) with tilt (0.027734895 0.041429538 -0.007612776) triclinic box = (-6.0651714 -7.5405651 -11.421883) to (6.0651714 7.5405651 11.421883) with tilt (0.027734895 0.041429538 -0.0076146888) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946713 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020266329 estimated relative force accuracy = 6.1031446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.28703204 -2.7418873 24335.169 17573.881 21133.625 -22.615614 237.44608 154.38738 -63.229423 24016.944 17344.072 20857.266 -22.319876 234.34106 152.3685 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170004 ave 170004 max 170004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170004 Ave neighs/atom = 482.96591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20739.427216474305169 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 -6.0666949645701233607 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 7.5424592828266092681 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 7.5424592828266092681 z final -11.424752471991300951 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 7.5424592828266092681 z final -11.424752471991300951 11.424752471991300951 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 7.5424592828266092681 z final -11.424752471991300951 11.424752471991300951 xy final 0.027741861688926446744 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 7.5424592828266092681 z final -11.424752471991300951 11.424752471991300951 xy final 0.027741861688926446744 xz final 0.041439944421729379975 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0666949645701233607 6.0666949645701233607 y final -7.5424592828266092681 7.5424592828266092681 z final -11.424752471991300951 11.424752471991300951 xy final 0.027741861688926446744 xz final 0.041439944421729379975 yz final -0.0076166015121906247357 remap Changing box ... triclinic box = (-6.066695 -7.5405651 -11.421883) to (6.066695 7.5405651 11.421883) with tilt (0.027734895 0.041429538 -0.0076146888) triclinic box = (-6.066695 -7.5424593 -11.421883) to (6.066695 7.5424593 11.421883) with tilt (0.027734895 0.041429538 -0.0076146888) triclinic box = (-6.066695 -7.5424593 -11.424752) to (6.066695 7.5424593 11.424752) with tilt (0.027734895 0.041429538 -0.0076146888) triclinic box = (-6.066695 -7.5424593 -11.424752) to (6.066695 7.5424593 11.424752) with tilt (0.027741862 0.041429538 -0.0076146888) triclinic box = (-6.066695 -7.5424593 -11.424752) to (6.066695 7.5424593 11.424752) with tilt (0.027741862 0.041439944 -0.0076146888) triclinic box = (-6.066695 -7.5424593 -11.424752) to (6.066695 7.5424593 11.424752) with tilt (0.027741862 0.041439944 -0.0076166015) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465911 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020279923 estimated relative force accuracy = 6.1072384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.27194152 -2.7420001 23223.351 16583.243 20061.546 -9.9144495 239.58341 144.9848 -63.232025 22919.665 16366.388 19799.206 -9.7848009 236.45044 143.08888 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169880 ave 169880 max 169880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169880 Ave neighs/atom = 482.61364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19695.086526031271205 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 -6.0682184941945758183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 7.5443534212703120545 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 7.5443534212703120545 z final -11.42762157105508436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 7.5443534212703120545 z final -11.42762157105508436 11.42762157105508436 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 7.5443534212703120545 z final -11.42762157105508436 11.42762157105508436 xy final 0.027748828505021104485 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 7.5443534212703120545 z final -11.42762157105508436 11.42762157105508436 xy final 0.027748828505021104485 xz final 0.041450351238510325935 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0682184941945758183 6.0682184941945758183 y final -7.5443534212703120545 7.5443534212703120545 z final -11.42762157105508436 11.42762157105508436 xy final 0.027748828505021104485 xz final 0.041450351238510325935 yz final -0.0076185142699787189099 remap Changing box ... triclinic box = (-6.0682185 -7.5424593 -11.424752) to (6.0682185 7.5424593 11.424752) with tilt (0.027741862 0.041439944 -0.0076166015) triclinic box = (-6.0682185 -7.5443534 -11.424752) to (6.0682185 7.5443534 11.424752) with tilt (0.027741862 0.041439944 -0.0076166015) triclinic box = (-6.0682185 -7.5443534 -11.427622) to (6.0682185 7.5443534 11.427622) with tilt (0.027741862 0.041439944 -0.0076166015) triclinic box = (-6.0682185 -7.5443534 -11.427622) to (6.0682185 7.5443534 11.427622) with tilt (0.027748829 0.041439944 -0.0076166015) triclinic box = (-6.0682185 -7.5443534 -11.427622) to (6.0682185 7.5443534 11.427622) with tilt (0.027748829 0.041450351 -0.0076166015) triclinic box = (-6.0682185 -7.5443534 -11.427622) to (6.0682185 7.5443534 11.427622) with tilt (0.027748829 0.041450351 -0.0076185143) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464691 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020293525 estimated relative force accuracy = 6.1113348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.25685283 -2.7421069 22114.293 15594.971 18991.927 2.7618262 242.0064 135.72779 -63.234487 21825.11 15391.04 18743.574 2.7257106 238.84175 133.95291 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169784 ave 169784 max 169784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169784 Ave neighs/atom = 482.34091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18653.241450000201439 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 -6.069742023819028276 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 7.5462475597140148409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 7.5462475597140148409 z final -11.430490670118869545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 7.5462475597140148409 z final -11.430490670118869545 11.430490670118869545 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 7.5462475597140148409 z final -11.430490670118869545 11.430490670118869545 xy final 0.027755795321115762225 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 7.5462475597140148409 z final -11.430490670118869545 11.430490670118869545 xy final 0.027755795321115762225 xz final 0.041460758055291264956 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.069742023819028276 6.069742023819028276 y final -7.5462475597140148409 7.5462475597140148409 z final -11.430490670118869545 11.430490670118869545 xy final 0.027755795321115762225 xz final 0.041460758055291264956 yz final -0.0076204270277668130842 remap Changing box ... triclinic box = (-6.069742 -7.5443534 -11.427622) to (6.069742 7.5443534 11.427622) with tilt (0.027748829 0.041450351 -0.0076185143) triclinic box = (-6.069742 -7.5462476 -11.427622) to (6.069742 7.5462476 11.427622) with tilt (0.027748829 0.041450351 -0.0076185143) triclinic box = (-6.069742 -7.5462476 -11.430491) to (6.069742 7.5462476 11.430491) with tilt (0.027748829 0.041450351 -0.0076185143) triclinic box = (-6.069742 -7.5462476 -11.430491) to (6.069742 7.5462476 11.430491) with tilt (0.027755795 0.041450351 -0.0076185143) triclinic box = (-6.069742 -7.5462476 -11.430491) to (6.069742 7.5462476 11.430491) with tilt (0.027755795 0.041460758 -0.0076185143) triclinic box = (-6.069742 -7.5462476 -11.430491) to (6.069742 7.5462476 11.430491) with tilt (0.027755795 0.041460758 -0.007620427) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463472 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020307136 estimated relative force accuracy = 6.1154337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.2417641 -2.7422083 21007.672 14609.416 17924.095 15.385016 244.28626 126.42696 -63.236827 20732.96 14418.372 17689.707 15.18383 241.09179 124.77371 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 499.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169652 ave 169652 max 169652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169652 Ave neighs/atom = 481.96591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17613.679840324672114 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 -6.0712655534434807336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 7.5481416981577185155 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 7.5481416981577185155 z final -11.43335976918265473 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 7.5481416981577185155 z final -11.43335976918265473 11.43335976918265473 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 7.5481416981577185155 z final -11.43335976918265473 11.43335976918265473 xy final 0.027762762137210416497 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 7.5481416981577185155 z final -11.43335976918265473 11.43335976918265473 xy final 0.027762762137210416497 xz final 0.041471164872072210916 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0712655534434807336 6.0712655534434807336 y final -7.5481416981577185155 7.5481416981577185155 z final -11.43335976918265473 11.43335976918265473 xy final 0.027762762137210416497 xz final 0.041471164872072210916 yz final -0.0076223397855549063912 remap Changing box ... triclinic box = (-6.0712656 -7.5462476 -11.430491) to (6.0712656 7.5462476 11.430491) with tilt (0.027755795 0.041460758 -0.007620427) triclinic box = (-6.0712656 -7.5481417 -11.430491) to (6.0712656 7.5481417 11.430491) with tilt (0.027755795 0.041460758 -0.007620427) triclinic box = (-6.0712656 -7.5481417 -11.43336) to (6.0712656 7.5481417 11.43336) with tilt (0.027755795 0.041460758 -0.007620427) triclinic box = (-6.0712656 -7.5481417 -11.43336) to (6.0712656 7.5481417 11.43336) with tilt (0.027762762 0.041460758 -0.007620427) triclinic box = (-6.0712656 -7.5481417 -11.43336) to (6.0712656 7.5481417 11.43336) with tilt (0.027762762 0.041471165 -0.007620427) triclinic box = (-6.0712656 -7.5481417 -11.43336) to (6.0712656 7.5481417 11.43336) with tilt (0.027762762 0.041471165 -0.0076223398) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462252 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020320755 estimated relative force accuracy = 6.1195352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.22667643 -2.7423018 19903.905 13626.315 16860.144 28.096886 246.72129 117.27026 -63.238983 19643.627 13448.127 16639.668 27.729471 243.49498 115.73675 Loop time of 5.51e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169534 ave 169534 max 169534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169534 Ave neighs/atom = 481.63068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16577.140623278606654 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 -6.0727890830679340795 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 7.55003583660142219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 7.55003583660142219 z final -11.436228868246439916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 7.55003583660142219 z final -11.436228868246439916 11.436228868246439916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 7.55003583660142219 z final -11.436228868246439916 11.436228868246439916 xy final 0.027769728953305077707 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 7.55003583660142219 z final -11.436228868246439916 11.436228868246439916 xy final 0.027769728953305077707 xz final 0.041481571688853163815 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0727890830679340795 6.0727890830679340795 y final -7.55003583660142219 7.55003583660142219 z final -11.436228868246439916 11.436228868246439916 xy final 0.027769728953305077707 xz final 0.041481571688853163815 yz final -0.0076242525433430014328 remap Changing box ... triclinic box = (-6.0727891 -7.5481417 -11.43336) to (6.0727891 7.5481417 11.43336) with tilt (0.027762762 0.041471165 -0.0076223398) triclinic box = (-6.0727891 -7.5500358 -11.43336) to (6.0727891 7.5500358 11.43336) with tilt (0.027762762 0.041471165 -0.0076223398) triclinic box = (-6.0727891 -7.5500358 -11.436229) to (6.0727891 7.5500358 11.436229) with tilt (0.027762762 0.041471165 -0.0076223398) triclinic box = (-6.0727891 -7.5500358 -11.436229) to (6.0727891 7.5500358 11.436229) with tilt (0.027769729 0.041471165 -0.0076223398) triclinic box = (-6.0727891 -7.5500358 -11.436229) to (6.0727891 7.5500358 11.436229) with tilt (0.027769729 0.041481572 -0.0076223398) triclinic box = (-6.0727891 -7.5500358 -11.436229) to (6.0727891 7.5500358 11.436229) with tilt (0.027769729 0.041481572 -0.0076242525) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461033 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020334383 estimated relative force accuracy = 6.1236392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.21158963 -2.7423912 18802.524 12645.614 15797.247 40.633232 249.04795 107.84778 -63.241045 18556.649 12480.251 15590.671 40.101882 245.79122 106.43748 Loop time of 6.42e-07 on 1 procs for 0 steps with 352 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169406 ave 169406 max 169406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169406 Ave neighs/atom = 481.26705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15542.523400098491038 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 -6.0743126126923865371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 7.5519299750451249764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 7.5519299750451249764 z final -11.439097967310225101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 7.5519299750451249764 z final -11.439097967310225101 11.439097967310225101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 7.5519299750451249764 z final -11.439097967310225101 11.439097967310225101 xy final 0.027776695769399735447 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 7.5519299750451249764 z final -11.439097967310225101 11.439097967310225101 xy final 0.027776695769399735447 xz final 0.041491978505634109775 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0743126126923865371 6.0743126126923865371 y final -7.5519299750451249764 7.5519299750451249764 z final -11.439097967310225101 11.439097967310225101 xy final 0.027776695769399735447 xz final 0.041491978505634109775 yz final -0.0076261653011310956071 remap Changing box ... triclinic box = (-6.0743126 -7.5500358 -11.436229) to (6.0743126 7.5500358 11.436229) with tilt (0.027769729 0.041481572 -0.0076242525) triclinic box = (-6.0743126 -7.55193 -11.436229) to (6.0743126 7.55193 11.436229) with tilt (0.027769729 0.041481572 -0.0076242525) triclinic box = (-6.0743126 -7.55193 -11.439098) to (6.0743126 7.55193 11.439098) with tilt (0.027769729 0.041481572 -0.0076242525) triclinic box = (-6.0743126 -7.55193 -11.439098) to (6.0743126 7.55193 11.439098) with tilt (0.027776696 0.041481572 -0.0076242525) triclinic box = (-6.0743126 -7.55193 -11.439098) to (6.0743126 7.55193 11.439098) with tilt (0.027776696 0.041491979 -0.0076242525) triclinic box = (-6.0743126 -7.55193 -11.439098) to (6.0743126 7.55193 11.439098) with tilt (0.027776696 0.041491979 -0.0076261653) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459814 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002034802 estimated relative force accuracy = 6.1277457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.19650394 -2.7424715 17704.005 11667.575 14738.947 53.07032 251.79589 98.511581 -63.242895 17472.494 11515.001 14546.21 52.376334 248.50322 97.223372 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169272 ave 169272 max 169272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169272 Ave neighs/atom = 480.88636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14511.23498982547062 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 -6.0758361423168381066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 7.553824113488828651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 7.553824113488828651 z final -11.44196706637400851 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 7.553824113488828651 z final -11.44196706637400851 11.44196706637400851 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 7.553824113488828651 z final -11.44196706637400851 11.44196706637400851 xy final 0.027783662585494393188 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 7.553824113488828651 z final -11.44196706637400851 11.44196706637400851 xy final 0.027783662585494393188 xz final 0.041502385322415055735 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0758361423168381066 6.0758361423168381066 y final -7.553824113488828651 7.553824113488828651 z final -11.44196706637400851 11.44196706637400851 xy final 0.027783662585494393188 xz final 0.041502385322415055735 yz final -0.0076280780589191889141 remap Changing box ... triclinic box = (-6.0758361 -7.55193 -11.439098) to (6.0758361 7.55193 11.439098) with tilt (0.027776696 0.041491979 -0.0076261653) triclinic box = (-6.0758361 -7.5538241 -11.439098) to (6.0758361 7.5538241 11.439098) with tilt (0.027776696 0.041491979 -0.0076261653) triclinic box = (-6.0758361 -7.5538241 -11.441967) to (6.0758361 7.5538241 11.441967) with tilt (0.027776696 0.041491979 -0.0076261653) triclinic box = (-6.0758361 -7.5538241 -11.441967) to (6.0758361 7.5538241 11.441967) with tilt (0.027783663 0.041491979 -0.0076261653) triclinic box = (-6.0758361 -7.5538241 -11.441967) to (6.0758361 7.5538241 11.441967) with tilt (0.027783663 0.041502385 -0.0076261653) triclinic box = (-6.0758361 -7.5538241 -11.441967) to (6.0758361 7.5538241 11.441967) with tilt (0.027783663 0.041502385 -0.0076280781) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458595 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020361665 estimated relative force accuracy = 6.1318549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.18141837 -2.7425498 16607.616 10691.587 13680.446 65.612754 254.16211 89.172449 -63.244701 16390.443 10551.776 13501.551 64.754754 250.8385 88.006364 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169122 ave 169122 max 169122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169122 Ave neighs/atom = 480.46023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13481.256562537937498 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 -6.0773596719412905642 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 7.5557182519325314374 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 7.5557182519325314374 z final -11.444836165437793696 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 7.5557182519325314374 z final -11.444836165437793696 11.444836165437793696 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 7.5557182519325314374 z final -11.444836165437793696 11.444836165437793696 xy final 0.027790629401589047459 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 7.5557182519325314374 z final -11.444836165437793696 11.444836165437793696 xy final 0.027790629401589047459 xz final 0.041512792139196001695 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0773596719412905642 6.0773596719412905642 y final -7.5557182519325314374 7.5557182519325314374 z final -11.444836165437793696 11.444836165437793696 xy final 0.027790629401589047459 xz final 0.041512792139196001695 yz final -0.0076299908167072830883 remap Changing box ... triclinic box = (-6.0773597 -7.5538241 -11.441967) to (6.0773597 7.5538241 11.441967) with tilt (0.027783663 0.041502385 -0.0076280781) triclinic box = (-6.0773597 -7.5557183 -11.441967) to (6.0773597 7.5557183 11.441967) with tilt (0.027783663 0.041502385 -0.0076280781) triclinic box = (-6.0773597 -7.5557183 -11.444836) to (6.0773597 7.5557183 11.444836) with tilt (0.027783663 0.041502385 -0.0076280781) triclinic box = (-6.0773597 -7.5557183 -11.444836) to (6.0773597 7.5557183 11.444836) with tilt (0.027790629 0.041502385 -0.0076280781) triclinic box = (-6.0773597 -7.5557183 -11.444836) to (6.0773597 7.5557183 11.444836) with tilt (0.027790629 0.041512792 -0.0076280781) triclinic box = (-6.0773597 -7.5557183 -11.444836) to (6.0773597 7.5557183 11.444836) with tilt (0.027790629 0.041512792 -0.0076299908) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457376 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020375318 estimated relative force accuracy = 6.1359665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.16633409 -2.7426209 15514 9718.1296 12624.989 78.129775 256.86716 79.715821 -63.246342 15311.127 9591.0482 12459.896 77.108093 253.50818 78.673399 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168994 ave 168994 max 168994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168994 Ave neighs/atom = 480.09659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12454.023765270274453 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 -6.0788832015657439101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 7.5576123903762351119 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 7.5576123903762351119 z final -11.447705264501578881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 7.5576123903762351119 z final -11.447705264501578881 11.447705264501578881 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 7.5576123903762351119 z final -11.447705264501578881 11.447705264501578881 xy final 0.027797596217683708669 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 7.5576123903762351119 z final -11.447705264501578881 11.447705264501578881 xy final 0.027797596217683708669 xz final 0.041523198955976947655 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0788832015657439101 6.0788832015657439101 y final -7.5576123903762351119 7.5576123903762351119 z final -11.447705264501578881 11.447705264501578881 xy final 0.027797596217683708669 xz final 0.041523198955976947655 yz final -0.00763190357449537813 remap Changing box ... triclinic box = (-6.0788832 -7.5557183 -11.444836) to (6.0788832 7.5557183 11.444836) with tilt (0.027790629 0.041512792 -0.0076299908) triclinic box = (-6.0788832 -7.5576124 -11.444836) to (6.0788832 7.5576124 11.444836) with tilt (0.027790629 0.041512792 -0.0076299908) triclinic box = (-6.0788832 -7.5576124 -11.447705) to (6.0788832 7.5576124 11.447705) with tilt (0.027790629 0.041512792 -0.0076299908) triclinic box = (-6.0788832 -7.5576124 -11.447705) to (6.0788832 7.5576124 11.447705) with tilt (0.027797596 0.041512792 -0.0076299908) triclinic box = (-6.0788832 -7.5576124 -11.447705) to (6.0788832 7.5576124 11.447705) with tilt (0.027797596 0.041523199 -0.0076299908) triclinic box = (-6.0788832 -7.5576124 -11.447705) to (6.0788832 7.5576124 11.447705) with tilt (0.027797596 0.041523199 -0.0076319036) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456157 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002038898 estimated relative force accuracy = 6.1400808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.15125025 -2.7426869 14423.024 8746.872 11571.579 90.629603 259.47126 70.281018 -63.247862 14234.418 8632.4915 11420.261 89.444464 256.07822 69.361972 Loop time of 6.52e-07 on 1 procs for 0 steps with 352 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168884 ave 168884 max 168884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168884 Ave neighs/atom = 479.78409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11429.056723288893409 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 -6.0804067311901963677 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 7.5595065288199387865 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 7.5595065288199387865 z final -11.450574363565364067 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 7.5595065288199387865 z final -11.450574363565364067 11.450574363565364067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 7.5595065288199387865 z final -11.450574363565364067 11.450574363565364067 xy final 0.02780456303377836641 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 7.5595065288199387865 z final -11.450574363565364067 11.450574363565364067 xy final 0.02780456303377836641 xz final 0.041533605772757893615 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0804067311901963677 6.0804067311901963677 y final -7.5595065288199387865 7.5595065288199387865 z final -11.450574363565364067 11.450574363565364067 xy final 0.02780456303377836641 xz final 0.041533605772757893615 yz final -0.0076338163322834714369 remap Changing box ... triclinic box = (-6.0804067 -7.5576124 -11.447705) to (6.0804067 7.5576124 11.447705) with tilt (0.027797596 0.041523199 -0.0076319036) triclinic box = (-6.0804067 -7.5595065 -11.447705) to (6.0804067 7.5595065 11.447705) with tilt (0.027797596 0.041523199 -0.0076319036) triclinic box = (-6.0804067 -7.5595065 -11.450574) to (6.0804067 7.5595065 11.450574) with tilt (0.027797596 0.041523199 -0.0076319036) triclinic box = (-6.0804067 -7.5595065 -11.450574) to (6.0804067 7.5595065 11.450574) with tilt (0.027804563 0.041523199 -0.0076319036) triclinic box = (-6.0804067 -7.5595065 -11.450574) to (6.0804067 7.5595065 11.450574) with tilt (0.027804563 0.041533606 -0.0076319036) triclinic box = (-6.0804067 -7.5595065 -11.450574) to (6.0804067 7.5595065 11.450574) with tilt (0.027804563 0.041533606 -0.0076338163) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454938 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002040265 estimated relative force accuracy = 6.1441976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.13616797 -2.742747 13334.384 7777.9413 10520.546 103.10769 261.66011 61.2232 -63.24925 13160.014 7676.2312 10382.972 101.75938 258.23845 60.422601 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168754 ave 168754 max 168754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168754 Ave neighs/atom = 479.41477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10406.405676388130814 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 -6.0819302608146488254 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 7.5614006672636415729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 7.5614006672636415729 z final -11.453443462629147476 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 7.5614006672636415729 z final -11.453443462629147476 11.453443462629147476 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 7.5614006672636415729 z final -11.453443462629147476 11.453443462629147476 xy final 0.027811529849873020681 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 7.5614006672636415729 z final -11.453443462629147476 11.453443462629147476 xy final 0.027811529849873020681 xz final 0.041544012589538839575 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819302608146488254 6.0819302608146488254 y final -7.5614006672636415729 7.5614006672636415729 z final -11.453443462629147476 11.453443462629147476 xy final 0.027811529849873020681 xz final 0.041544012589538839575 yz final -0.0076357290900715656112 remap Changing box ... triclinic box = (-6.0819303 -7.5595065 -11.450574) to (6.0819303 7.5595065 11.450574) with tilt (0.027804563 0.041533606 -0.0076338163) triclinic box = (-6.0819303 -7.5614007 -11.450574) to (6.0819303 7.5614007 11.450574) with tilt (0.027804563 0.041533606 -0.0076338163) triclinic box = (-6.0819303 -7.5614007 -11.453443) to (6.0819303 7.5614007 11.453443) with tilt (0.027804563 0.041533606 -0.0076338163) triclinic box = (-6.0819303 -7.5614007 -11.453443) to (6.0819303 7.5614007 11.453443) with tilt (0.02781153 0.041533606 -0.0076338163) triclinic box = (-6.0819303 -7.5614007 -11.453443) to (6.0819303 7.5614007 11.453443) with tilt (0.02781153 0.041544013 -0.0076338163) triclinic box = (-6.0819303 -7.5614007 -11.453443) to (6.0819303 7.5614007 11.453443) with tilt (0.02781153 0.041544013 -0.0076357291) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453719 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020416329 estimated relative force accuracy = 6.1483169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.12109304 -2.7428004 12248.542 6811.5715 9472.2166 115.58255 264.01741 52.042131 -63.25048 12088.371 6722.4984 9348.3509 114.07111 260.56493 51.36159 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168632 ave 168632 max 168632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168632 Ave neighs/atom = 479.06818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9386.4066853877466201 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 -6.083453790439101283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 7.5632948057073452475 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 7.5632948057073452475 z final -11.456312561692932661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 7.5632948057073452475 z final -11.456312561692932661 11.456312561692932661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 7.5632948057073452475 z final -11.456312561692932661 11.456312561692932661 xy final 0.027818496665967678422 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 7.5632948057073452475 z final -11.456312561692932661 11.456312561692932661 xy final 0.027818496665967678422 xz final 0.041554419406319785535 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.083453790439101283 6.083453790439101283 y final -7.5632948057073452475 7.5632948057073452475 z final -11.456312561692932661 11.456312561692932661 xy final 0.027818496665967678422 xz final 0.041554419406319785535 yz final -0.0076376418478596597855 remap Changing box ... triclinic box = (-6.0834538 -7.5614007 -11.453443) to (6.0834538 7.5614007 11.453443) with tilt (0.02781153 0.041544013 -0.0076357291) triclinic box = (-6.0834538 -7.5632948 -11.453443) to (6.0834538 7.5632948 11.453443) with tilt (0.02781153 0.041544013 -0.0076357291) triclinic box = (-6.0834538 -7.5632948 -11.456313) to (6.0834538 7.5632948 11.456313) with tilt (0.02781153 0.041544013 -0.0076357291) triclinic box = (-6.0834538 -7.5632948 -11.456313) to (6.0834538 7.5632948 11.456313) with tilt (0.027818497 0.041544013 -0.0076357291) triclinic box = (-6.0834538 -7.5632948 -11.456313) to (6.0834538 7.5632948 11.456313) with tilt (0.027818497 0.041554419 -0.0076357291) triclinic box = (-6.0834538 -7.5632948 -11.456313) to (6.0834538 7.5632948 11.456313) with tilt (0.027818497 0.041554419 -0.0076376418) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.294525 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020430017 estimated relative force accuracy = 6.1524388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.10601251 -2.742848 11165.041 5847.4525 8426.3438 127.94777 266.33122 42.906057 -63.251579 11019.038 5770.9869 8316.1548 126.27463 262.84848 42.344986 Loop time of 5.82e-07 on 1 procs for 0 steps with 352 atoms 171.8% 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 | | 5.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168514 ave 168514 max 168514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168514 Ave neighs/atom = 478.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8368.7266594227385212 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 -6.0849773200635546289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 7.565188944151048922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 7.565188944151048922 z final -11.459181660756717847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 7.565188944151048922 z final -11.459181660756717847 11.459181660756717847 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 7.565188944151048922 z final -11.459181660756717847 11.459181660756717847 xy final 0.027825463482062339632 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 7.565188944151048922 z final -11.459181660756717847 11.459181660756717847 xy final 0.027825463482062339632 xz final 0.041564826223100738434 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0849773200635546289 6.0849773200635546289 y final -7.565188944151048922 7.565188944151048922 z final -11.459181660756717847 11.459181660756717847 xy final 0.027825463482062339632 xz final 0.041564826223100738434 yz final -0.0076395546056477539598 remap Changing box ... triclinic box = (-6.0849773 -7.5632948 -11.456313) to (6.0849773 7.5632948 11.456313) with tilt (0.027818497 0.041554419 -0.0076376418) triclinic box = (-6.0849773 -7.5651889 -11.456313) to (6.0849773 7.5651889 11.456313) with tilt (0.027818497 0.041554419 -0.0076376418) triclinic box = (-6.0849773 -7.5651889 -11.459182) to (6.0849773 7.5651889 11.459182) with tilt (0.027818497 0.041554419 -0.0076376418) triclinic box = (-6.0849773 -7.5651889 -11.459182) to (6.0849773 7.5651889 11.459182) with tilt (0.027825463 0.041554419 -0.0076376418) triclinic box = (-6.0849773 -7.5651889 -11.459182) to (6.0849773 7.5651889 11.459182) with tilt (0.027825463 0.041564826 -0.0076376418) triclinic box = (-6.0849773 -7.5651889 -11.459182) to (6.0849773 7.5651889 11.459182) with tilt (0.027825463 0.041564826 -0.0076395546) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451281 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020443712 estimated relative force accuracy = 6.1565633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.090930864 -2.7428896 10084.168 4885.815 7382.8754 140.42953 268.65115 33.883498 -63.252537 9952.3004 4821.9245 7286.3315 138.59317 265.13807 33.440413 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168392 ave 168392 max 168392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168392 Ave neighs/atom = 478.38636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7353.5188054939226276 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 -6.0865008496880070865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 7.5670830825947517084 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 7.5670830825947517084 z final -11.462050759820503032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 7.5670830825947517084 z final -11.462050759820503032 11.462050759820503032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 7.5670830825947517084 z final -11.462050759820503032 11.462050759820503032 xy final 0.027832430298156993903 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 7.5670830825947517084 z final -11.462050759820503032 11.462050759820503032 xy final 0.027832430298156993903 xz final 0.041575233039881684394 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0865008496880070865 6.0865008496880070865 y final -7.5670830825947517084 7.5670830825947517084 z final -11.462050759820503032 11.462050759820503032 xy final 0.027832430298156993903 xz final 0.041575233039881684394 yz final -0.0076414673634358481341 remap Changing box ... triclinic box = (-6.0865008 -7.5651889 -11.459182) to (6.0865008 7.5651889 11.459182) with tilt (0.027825463 0.041564826 -0.0076395546) triclinic box = (-6.0865008 -7.5670831 -11.459182) to (6.0865008 7.5670831 11.459182) with tilt (0.027825463 0.041564826 -0.0076395546) triclinic box = (-6.0865008 -7.5670831 -11.462051) to (6.0865008 7.5670831 11.462051) with tilt (0.027825463 0.041564826 -0.0076395546) triclinic box = (-6.0865008 -7.5670831 -11.462051) to (6.0865008 7.5670831 11.462051) with tilt (0.02783243 0.041564826 -0.0076395546) triclinic box = (-6.0865008 -7.5670831 -11.462051) to (6.0865008 7.5670831 11.462051) with tilt (0.02783243 0.041575233 -0.0076395546) triclinic box = (-6.0865008 -7.5670831 -11.462051) to (6.0865008 7.5670831 11.462051) with tilt (0.02783243 0.041575233 -0.0076414674) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450062 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020457417 estimated relative force accuracy = 6.1606903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.075851146 -2.7429265 9005.7489 3926.5174 6340.5786 152.81211 270.83734 24.854575 -63.253389 8887.9831 3875.1713 6257.6646 150.81383 267.29567 24.529558 Loop time of 8.22e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168246 ave 168246 max 168246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168246 Ave neighs/atom = 477.97159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6340.273007689224869 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 -6.088024379312458656 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 7.568977221038455383 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 7.568977221038455383 z final -11.464919858884288217 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 7.568977221038455383 z final -11.464919858884288217 11.464919858884288217 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 7.568977221038455383 z final -11.464919858884288217 11.464919858884288217 xy final 0.027839397114251651644 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 7.568977221038455383 z final -11.464919858884288217 11.464919858884288217 xy final 0.027839397114251651644 xz final 0.041585639856662630354 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.088024379312458656 6.088024379312458656 y final -7.568977221038455383 7.568977221038455383 z final -11.464919858884288217 11.464919858884288217 xy final 0.027839397114251651644 xz final 0.041585639856662630354 yz final -0.007643380121223941441 remap Changing box ... triclinic box = (-6.0880244 -7.5670831 -11.462051) to (6.0880244 7.5670831 11.462051) with tilt (0.02783243 0.041575233 -0.0076414674) triclinic box = (-6.0880244 -7.5689772 -11.462051) to (6.0880244 7.5689772 11.462051) with tilt (0.02783243 0.041575233 -0.0076414674) triclinic box = (-6.0880244 -7.5689772 -11.46492) to (6.0880244 7.5689772 11.46492) with tilt (0.02783243 0.041575233 -0.0076414674) triclinic box = (-6.0880244 -7.5689772 -11.46492) to (6.0880244 7.5689772 11.46492) with tilt (0.027839397 0.041575233 -0.0076414674) triclinic box = (-6.0880244 -7.5689772 -11.46492) to (6.0880244 7.5689772 11.46492) with tilt (0.027839397 0.04158564 -0.0076414674) triclinic box = (-6.0880244 -7.5689772 -11.46492) to (6.0880244 7.5689772 11.46492) with tilt (0.027839397 0.04158564 -0.0076433801) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448844 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020471129 estimated relative force accuracy = 6.1648198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.06076156 -2.7429566 7929.9356 2969.8671 5301.1918 165.14615 273.25466 15.749659 -63.254083 7826.2379 2931.0309 5231.8695 162.98658 269.68138 15.543705 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168138 ave 168138 max 168138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168138 Ave neighs/atom = 477.66477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5329.7127941222224763 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 -6.0895479089369111136 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 7.5708713594821581694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 7.5708713594821581694 z final -11.467788957948071626 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 7.5708713594821581694 z final -11.467788957948071626 11.467788957948071626 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 7.5708713594821581694 z final -11.467788957948071626 11.467788957948071626 xy final 0.027846363930346309384 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 7.5708713594821581694 z final -11.467788957948071626 11.467788957948071626 xy final 0.027846363930346309384 xz final 0.041596046673443576314 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895479089369111136 6.0895479089369111136 y final -7.5708713594821581694 7.5708713594821581694 z final -11.467788957948071626 11.467788957948071626 xy final 0.027846363930346309384 xz final 0.041596046673443576314 yz final -0.0076452928790120356153 remap Changing box ... triclinic box = (-6.0895479 -7.5689772 -11.46492) to (6.0895479 7.5689772 11.46492) with tilt (0.027839397 0.04158564 -0.0076433801) triclinic box = (-6.0895479 -7.5708714 -11.46492) to (6.0895479 7.5708714 11.46492) with tilt (0.027839397 0.04158564 -0.0076433801) triclinic box = (-6.0895479 -7.5708714 -11.467789) to (6.0895479 7.5708714 11.467789) with tilt (0.027839397 0.04158564 -0.0076433801) triclinic box = (-6.0895479 -7.5708714 -11.467789) to (6.0895479 7.5708714 11.467789) with tilt (0.027846364 0.04158564 -0.0076433801) triclinic box = (-6.0895479 -7.5708714 -11.467789) to (6.0895479 7.5708714 11.467789) with tilt (0.027846364 0.041596047 -0.0076433801) triclinic box = (-6.0895479 -7.5708714 -11.467789) to (6.0895479 7.5708714 11.467789) with tilt (0.027846364 0.041596047 -0.0076452929) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447625 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020484851 estimated relative force accuracy = 6.168952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.045683836 -2.7429819 6856.5168 2015.1761 4263.729 177.46875 275.80769 6.6421082 -63.254665 6766.856 1988.8242 4207.9734 175.14804 272.20102 6.5552511 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 477.3125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4321.2178428242550581 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 -6.0910714385613644595 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 7.572765497925861844 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 7.572765497925861844 z final -11.470658057011858588 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 7.572765497925861844 z final -11.470658057011858588 11.470658057011858588 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 7.572765497925861844 z final -11.470658057011858588 11.470658057011858588 xy final 0.027853330746440970594 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 7.572765497925861844 z final -11.470658057011858588 11.470658057011858588 xy final 0.027853330746440970594 xz final 0.041606453490224522274 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910714385613644595 6.0910714385613644595 y final -7.572765497925861844 7.572765497925861844 z final -11.470658057011858588 11.470658057011858588 xy final 0.027853330746440970594 xz final 0.041606453490224522274 yz final -0.007647205636800130657 remap Changing box ... triclinic box = (-6.0910714 -7.5708714 -11.467789) to (6.0910714 7.5708714 11.467789) with tilt (0.027846364 0.041596047 -0.0076452929) triclinic box = (-6.0910714 -7.5727655 -11.467789) to (6.0910714 7.5727655 11.467789) with tilt (0.027846364 0.041596047 -0.0076452929) triclinic box = (-6.0910714 -7.5727655 -11.470658) to (6.0910714 7.5727655 11.470658) with tilt (0.027846364 0.041596047 -0.0076452929) triclinic box = (-6.0910714 -7.5727655 -11.470658) to (6.0910714 7.5727655 11.470658) with tilt (0.027853331 0.041596047 -0.0076452929) triclinic box = (-6.0910714 -7.5727655 -11.470658) to (6.0910714 7.5727655 11.470658) with tilt (0.027853331 0.041606453 -0.0076452929) triclinic box = (-6.0910714 -7.5727655 -11.470658) to (6.0910714 7.5727655 11.470658) with tilt (0.027853331 0.041606453 -0.0076472056) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446407 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020498581 estimated relative force accuracy = 6.1730866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.030606261 -2.7430001 5785.5602 1062.9043 3229.44 189.76252 277.93072 -2.3706134 -63.255085 5709.904 1049.005 3187.2095 187.28104 274.29629 -2.3396135 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167876 ave 167876 max 167876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167876 Ave neighs/atom = 476.92045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3315.3728391948002354 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 -6.0925949681858169171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 7.5746596363695655185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 7.5746596363695655185 z final -11.473527156075641997 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 7.5746596363695655185 z final -11.473527156075641997 11.473527156075641997 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 7.5746596363695655185 z final -11.473527156075641997 11.473527156075641997 xy final 0.027860297562535624866 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 7.5746596363695655185 z final -11.473527156075641997 11.473527156075641997 xy final 0.027860297562535624866 xz final 0.041616860307005468234 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0925949681858169171 6.0925949681858169171 y final -7.5746596363695655185 7.5746596363695655185 z final -11.473527156075641997 11.473527156075641997 xy final 0.027860297562535624866 xz final 0.041616860307005468234 yz final -0.0076491183945882239639 remap Changing box ... triclinic box = (-6.092595 -7.5727655 -11.470658) to (6.092595 7.5727655 11.470658) with tilt (0.027853331 0.041606453 -0.0076472056) triclinic box = (-6.092595 -7.5746596 -11.470658) to (6.092595 7.5746596 11.470658) with tilt (0.027853331 0.041606453 -0.0076472056) triclinic box = (-6.092595 -7.5746596 -11.473527) to (6.092595 7.5746596 11.473527) with tilt (0.027853331 0.041606453 -0.0076472056) triclinic box = (-6.092595 -7.5746596 -11.473527) to (6.092595 7.5746596 11.473527) with tilt (0.027860298 0.041606453 -0.0076472056) triclinic box = (-6.092595 -7.5746596 -11.473527) to (6.092595 7.5746596 11.473527) with tilt (0.027860298 0.04161686 -0.0076472056) triclinic box = (-6.092595 -7.5746596 -11.473527) to (6.092595 7.5746596 11.473527) with tilt (0.027860298 0.04161686 -0.0076491184) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29445188 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020512319 estimated relative force accuracy = 6.1772239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.015530244 -2.7430146 4717.292 112.87574 2195.6077 202.1319 280.38744 -11.513365 -63.255421 4655.6052 111.39969 2166.8964 199.48867 276.72089 -11.362808 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167766 ave 167766 max 167766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167766 Ave neighs/atom = 476.60795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2311.3004126638270463 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 -6.0941184978102693748 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 7.5765537748132683049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 7.5765537748132683049 z final -11.476396255139427183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 7.5765537748132683049 z final -11.476396255139427183 11.476396255139427183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 7.5765537748132683049 z final -11.476396255139427183 11.476396255139427183 xy final 0.027867264378630282606 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 7.5765537748132683049 z final -11.476396255139427183 11.476396255139427183 xy final 0.027867264378630282606 xz final 0.041627267123786414194 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941184978102693748 6.0941184978102693748 y final -7.5765537748132683049 7.5765537748132683049 z final -11.476396255139427183 11.476396255139427183 xy final 0.027867264378630282606 xz final 0.041627267123786414194 yz final -0.0076510311523763181382 remap Changing box ... triclinic box = (-6.0941185 -7.5746596 -11.473527) to (6.0941185 7.5746596 11.473527) with tilt (0.027860298 0.04161686 -0.0076491184) triclinic box = (-6.0941185 -7.5765538 -11.473527) to (6.0941185 7.5765538 11.473527) with tilt (0.027860298 0.04161686 -0.0076491184) triclinic box = (-6.0941185 -7.5765538 -11.476396) to (6.0941185 7.5765538 11.476396) with tilt (0.027860298 0.04161686 -0.0076491184) triclinic box = (-6.0941185 -7.5765538 -11.476396) to (6.0941185 7.5765538 11.476396) with tilt (0.027867264 0.04161686 -0.0076491184) triclinic box = (-6.0941185 -7.5765538 -11.476396) to (6.0941185 7.5765538 11.476396) with tilt (0.027867264 0.041627267 -0.0076491184) triclinic box = (-6.0941185 -7.5765538 -11.476396) to (6.0941185 7.5765538 11.476396) with tilt (0.027867264 0.041627267 -0.0076510312) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944397 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020526066 estimated relative force accuracy = 6.1813637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.0026389993 -2.7430217 3651.72 -834.53016 1164.829 214.77973 283.17655 -20.703648 -63.255584 3603.9674 -823.61723 1149.5968 211.97112 279.47353 -20.432912 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167630 ave 167630 max 167630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167630 Ave neighs/atom = 476.22159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1309.9823462531780933 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 -6.0956420274347227206 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final 0.027874231194724943816 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final 0.027874231194724943816 xz final 0.041637673940567367092 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final 0.027874231194724943816 xz final 0.041637673940567367092 yz final -0.0076529439101644131799 remap Changing box ... triclinic box = (-6.095642 -7.5765538 -11.476396) to (6.095642 7.5765538 11.476396) with tilt (0.027867264 0.041627267 -0.0076510312) triclinic box = (-6.095642 -7.5784479 -11.476396) to (6.095642 7.5784479 11.476396) with tilt (0.027867264 0.041627267 -0.0076510312) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027867264 0.041627267 -0.0076510312) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027874231 0.041627267 -0.0076510312) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027874231 0.041637674 -0.0076510312) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027874231 0.041637674 -0.0076529439) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442752 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020539821 estimated relative force accuracy = 6.185506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.01494418 -2.7430246 2588.1276 -1779.9592 135.81129 227.06224 285.82013 -29.968564 -63.25565 2554.2834 -1756.6831 134.03532 224.093 282.08253 -29.576673 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167492 ave 167492 max 167492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167492 Ave neighs/atom = 475.82955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 310.54518624864715548 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 -6.0971655570591742901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 7.5803420517006747659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 7.5803420517006747659 z final -11.482134453266995777 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 7.5803420517006747659 z final -11.482134453266995777 11.482134453266995777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 7.5803420517006747659 z final -11.482134453266995777 11.482134453266995777 xy final 0.027881198010819594618 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 7.5803420517006747659 z final -11.482134453266995777 11.482134453266995777 xy final 0.027881198010819594618 xz final 0.041648080757348306113 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971655570591742901 6.0971655570591742901 y final -7.5803420517006747659 7.5803420517006747659 z final -11.482134453266995777 11.482134453266995777 xy final 0.027881198010819594618 xz final 0.041648080757348306113 yz final -0.0076548566679525056194 remap Changing box ... triclinic box = (-6.0971656 -7.5784479 -11.479265) to (6.0971656 7.5784479 11.479265) with tilt (0.027874231 0.041637674 -0.0076529439) triclinic box = (-6.0971656 -7.5803421 -11.479265) to (6.0971656 7.5803421 11.479265) with tilt (0.027874231 0.041637674 -0.0076529439) triclinic box = (-6.0971656 -7.5803421 -11.482134) to (6.0971656 7.5803421 11.482134) with tilt (0.027874231 0.041637674 -0.0076529439) triclinic box = (-6.0971656 -7.5803421 -11.482134) to (6.0971656 7.5803421 11.482134) with tilt (0.027881198 0.041637674 -0.0076529439) triclinic box = (-6.0971656 -7.5803421 -11.482134) to (6.0971656 7.5803421 11.482134) with tilt (0.027881198 0.041648081 -0.0076529439) triclinic box = (-6.0971656 -7.5803421 -11.482134) to (6.0971656 7.5803421 11.482134) with tilt (0.027881198 0.041648081 -0.0076548567) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441533 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020553585 estimated relative force accuracy = 6.1896509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.029694436 -2.74302 1527.6153 -2722.7933 -890.61837 239.77356 287.93808 -39.117416 -63.255544 1507.6391 -2687.188 -878.97199 236.63811 284.17279 -38.605888 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167380 ave 167380 max 167380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167380 Ave neighs/atom = 475.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 7.5822361901443784404 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 7.5822361901443784404 z final -11.485003552330782739 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 7.5822361901443784404 z final -11.485003552330782739 11.485003552330782739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 7.5822361901443784404 z final -11.485003552330782739 11.485003552330782739 xy final 0.027888164826914255828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 7.5822361901443784404 z final -11.485003552330782739 11.485003552330782739 xy final 0.027888164826914255828 xz final 0.041658487574129252073 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0986890866836276359 6.0986890866836276359 y final -7.5822361901443784404 7.5822361901443784404 z final -11.485003552330782739 11.485003552330782739 xy final 0.027888164826914255828 xz final 0.041658487574129252073 yz final -0.0076567694257406006611 remap Changing box ... triclinic box = (-6.0986891 -7.5803421 -11.482134) to (6.0986891 7.5803421 11.482134) with tilt (0.027881198 0.041648081 -0.0076548567) triclinic box = (-6.0986891 -7.5822362 -11.482134) to (6.0986891 7.5822362 11.482134) with tilt (0.027881198 0.041648081 -0.0076548567) triclinic box = (-6.0986891 -7.5822362 -11.485004) to (6.0986891 7.5822362 11.485004) with tilt (0.027881198 0.041648081 -0.0076548567) triclinic box = (-6.0986891 -7.5822362 -11.485004) to (6.0986891 7.5822362 11.485004) with tilt (0.027888165 0.041648081 -0.0076548567) triclinic box = (-6.0986891 -7.5822362 -11.485004) to (6.0986891 7.5822362 11.485004) with tilt (0.027888165 0.041658488 -0.0076548567) triclinic box = (-6.0986891 -7.5822362 -11.485004) to (6.0986891 7.5822362 11.485004) with tilt (0.027888165 0.041658488 -0.0076567694) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440315 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020567357 estimated relative force accuracy = 6.1937984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.044767287 -2.7430117 468.95499 -3663.5091 -1915.6088 252.14721 290.4221 -48.29784 -63.255352 462.82259 -3615.6024 -1890.5589 248.84994 286.62433 -47.666262 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167278 ave 167278 max 167278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167278 Ave neighs/atom = 475.22159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 7.5841303285880803386 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 7.5841303285880803386 z final -11.487872651394566148 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 7.5841303285880803386 z final -11.487872651394566148 11.487872651394566148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 7.5841303285880803386 z final -11.487872651394566148 11.487872651394566148 xy final 0.0278951316430089101 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 7.5841303285880803386 z final -11.487872651394566148 11.487872651394566148 xy final 0.0278951316430089101 xz final 0.041668894390910198033 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1002126163080792054 6.1002126163080792054 y final -7.5841303285880803386 7.5841303285880803386 z final -11.487872651394566148 11.487872651394566148 xy final 0.0278951316430089101 xz final 0.041668894390910198033 yz final -0.007658682183528693968 remap Changing box ... triclinic box = (-6.1002126 -7.5822362 -11.485004) to (6.1002126 7.5822362 11.485004) with tilt (0.027888165 0.041658488 -0.0076567694) triclinic box = (-6.1002126 -7.5841303 -11.485004) to (6.1002126 7.5841303 11.485004) with tilt (0.027888165 0.041658488 -0.0076567694) triclinic box = (-6.1002126 -7.5841303 -11.487873) to (6.1002126 7.5841303 11.487873) with tilt (0.027888165 0.041658488 -0.0076567694) triclinic box = (-6.1002126 -7.5841303 -11.487873) to (6.1002126 7.5841303 11.487873) with tilt (0.027895132 0.041658488 -0.0076567694) triclinic box = (-6.1002126 -7.5841303 -11.487873) to (6.1002126 7.5841303 11.487873) with tilt (0.027895132 0.041668894 -0.0076567694) triclinic box = (-6.1002126 -7.5841303 -11.487873) to (6.1002126 7.5841303 11.487873) with tilt (0.027895132 0.041668894 -0.0076586822) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439097 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020581137 estimated relative force accuracy = 6.1979484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.059839272 -2.7429966 -586.98464 -4601.948 -2937.9471 264.70668 292.52085 -57.461727 -63.255005 -579.3088 -4541.7696 -2899.5283 261.24519 288.69563 -56.710316 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167126 ave 167126 max 167126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167126 Ave neighs/atom = 474.78977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 7.5860244670317849014 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 7.5860244670317849014 z final -11.490741750458351333 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 7.5860244670317849014 z final -11.490741750458351333 11.490741750458351333 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 7.5860244670317849014 z final -11.490741750458351333 11.490741750458351333 xy final 0.02790209845910357131 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 7.5860244670317849014 z final -11.490741750458351333 11.490741750458351333 xy final 0.02790209845910357131 xz final 0.041679301207691143993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.101736145932531663 6.101736145932531663 y final -7.5860244670317849014 7.5860244670317849014 z final -11.490741750458351333 11.490741750458351333 xy final 0.02790209845910357131 xz final 0.041679301207691143993 yz final -0.0076605949413167881423 remap Changing box ... triclinic box = (-6.1017361 -7.5841303 -11.487873) to (6.1017361 7.5841303 11.487873) with tilt (0.027895132 0.041668894 -0.0076586822) triclinic box = (-6.1017361 -7.5860245 -11.487873) to (6.1017361 7.5860245 11.487873) with tilt (0.027895132 0.041668894 -0.0076586822) triclinic box = (-6.1017361 -7.5860245 -11.490742) to (6.1017361 7.5860245 11.490742) with tilt (0.027895132 0.041668894 -0.0076586822) triclinic box = (-6.1017361 -7.5860245 -11.490742) to (6.1017361 7.5860245 11.490742) with tilt (0.027902098 0.041668894 -0.0076586822) triclinic box = (-6.1017361 -7.5860245 -11.490742) to (6.1017361 7.5860245 11.490742) with tilt (0.027902098 0.041679301 -0.0076586822) triclinic box = (-6.1017361 -7.5860245 -11.490742) to (6.1017361 7.5860245 11.490742) with tilt (0.027902098 0.041679301 -0.0076605949) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437879 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020594927 estimated relative force accuracy = 6.202101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.074911622 -2.7429756 -1640.2375 -5537.8875 -3958.3831 277.27893 294.81425 -66.251074 -63.254521 -1618.7886 -5465.47 -3906.6204 273.65303 290.95904 -65.384726 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167038 ave 167038 max 167038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167038 Ave neighs/atom = 474.53977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 7.587918605475488576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 7.587918605475488576 z final -11.493610849522136519 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 7.587918605475488576 z final -11.493610849522136519 11.493610849522136519 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 7.587918605475488576 z final -11.493610849522136519 11.493610849522136519 xy final 0.02790906527519822905 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 7.587918605475488576 z final -11.493610849522136519 11.493610849522136519 xy final 0.02790906527519822905 xz final 0.041689708024472096892 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032596755569850089 6.1032596755569850089 y final -7.587918605475488576 7.587918605475488576 z final -11.493610849522136519 11.493610849522136519 xy final 0.02790906527519822905 xz final 0.041689708024472096892 yz final -0.007662507699104883184 remap Changing box ... triclinic box = (-6.1032597 -7.5860245 -11.490742) to (6.1032597 7.5860245 11.490742) with tilt (0.027902098 0.041679301 -0.0076605949) triclinic box = (-6.1032597 -7.5879186 -11.490742) to (6.1032597 7.5879186 11.490742) with tilt (0.027902098 0.041679301 -0.0076605949) triclinic box = (-6.1032597 -7.5879186 -11.493611) to (6.1032597 7.5879186 11.493611) with tilt (0.027902098 0.041679301 -0.0076605949) triclinic box = (-6.1032597 -7.5879186 -11.493611) to (6.1032597 7.5879186 11.493611) with tilt (0.027909065 0.041679301 -0.0076605949) triclinic box = (-6.1032597 -7.5879186 -11.493611) to (6.1032597 7.5879186 11.493611) with tilt (0.027909065 0.041689708 -0.0076605949) triclinic box = (-6.1032597 -7.5879186 -11.493611) to (6.1032597 7.5879186 11.493611) with tilt (0.027909065 0.041689708 -0.0076625077) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436661 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020608724 estimated relative force accuracy = 6.2062561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.089982691 -2.7429475 -2691.3959 -6471.4519 -4975.3112 289.37937 297.10042 -75.452652 -63.253872 -2656.2012 -6386.8265 -4910.2504 285.59523 293.21531 -74.465978 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166916 ave 166916 max 166916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166916 Ave neighs/atom = 474.19318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 7.5898127439191904742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 7.5898127439191904742 z final -11.496479948585919928 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 7.5898127439191904742 z final -11.496479948585919928 11.496479948585919928 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 7.5898127439191904742 z final -11.496479948585919928 11.496479948585919928 xy final 0.027916032091292883321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 7.5898127439191904742 z final -11.496479948585919928 11.496479948585919928 xy final 0.027916032091292883321 xz final 0.041700114841253035913 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1047832051814365784 6.1047832051814365784 y final -7.5898127439191904742 7.5898127439191904742 z final -11.496479948585919928 11.496479948585919928 xy final 0.027916032091292883321 xz final 0.041700114841253035913 yz final -0.0076644204568929764909 remap Changing box ... triclinic box = (-6.1047832 -7.5879186 -11.493611) to (6.1047832 7.5879186 11.493611) with tilt (0.027909065 0.041689708 -0.0076625077) triclinic box = (-6.1047832 -7.5898127 -11.493611) to (6.1047832 7.5898127 11.493611) with tilt (0.027909065 0.041689708 -0.0076625077) triclinic box = (-6.1047832 -7.5898127 -11.49648) to (6.1047832 7.5898127 11.49648) with tilt (0.027909065 0.041689708 -0.0076625077) triclinic box = (-6.1047832 -7.5898127 -11.49648) to (6.1047832 7.5898127 11.49648) with tilt (0.027916032 0.041689708 -0.0076625077) triclinic box = (-6.1047832 -7.5898127 -11.49648) to (6.1047832 7.5898127 11.49648) with tilt (0.027916032 0.041700115 -0.0076625077) triclinic box = (-6.1047832 -7.5898127 -11.49648) to (6.1047832 7.5898127 11.49648) with tilt (0.027916032 0.041700115 -0.0076644205) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29435443 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020622531 estimated relative force accuracy = 6.2104138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.10505195 -2.7429149 -3740.1825 -7402.9261 -5990.8731 301.46856 299.58914 -84.601412 -63.25312 -3691.2731 -7306.12 -5912.5321 297.52633 295.67149 -83.495102 Loop time of 5.72e-07 on 1 procs for 0 steps with 352 atoms 174.8% 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 | | 5.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166800 ave 166800 max 166800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166800 Ave neighs/atom = 473.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 7.5917068823628950369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 7.5917068823628950369 z final -11.49934904764970689 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 7.5917068823628950369 z final -11.49934904764970689 11.49934904764970689 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 7.5917068823628950369 z final -11.49934904764970689 11.49934904764970689 xy final 0.027922998907387544532 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 7.5917068823628950369 z final -11.49934904764970689 11.49934904764970689 xy final 0.027922998907387544532 xz final 0.041710521658033988812 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063067348058899242 6.1063067348058899242 y final -7.5917068823628950369 7.5917068823628950369 z final -11.49934904764970689 11.49934904764970689 xy final 0.027922998907387544532 xz final 0.041710521658033988812 yz final -0.0076663332146810706652 remap Changing box ... triclinic box = (-6.1063067 -7.5898127 -11.49648) to (6.1063067 7.5898127 11.49648) with tilt (0.027916032 0.041700115 -0.0076644205) triclinic box = (-6.1063067 -7.5917069 -11.49648) to (6.1063067 7.5917069 11.49648) with tilt (0.027916032 0.041700115 -0.0076644205) triclinic box = (-6.1063067 -7.5917069 -11.499349) to (6.1063067 7.5917069 11.499349) with tilt (0.027916032 0.041700115 -0.0076644205) triclinic box = (-6.1063067 -7.5917069 -11.499349) to (6.1063067 7.5917069 11.499349) with tilt (0.027922999 0.041700115 -0.0076644205) triclinic box = (-6.1063067 -7.5917069 -11.499349) to (6.1063067 7.5917069 11.499349) with tilt (0.027922999 0.041710522 -0.0076644205) triclinic box = (-6.1063067 -7.5917069 -11.499349) to (6.1063067 7.5917069 11.499349) with tilt (0.027922999 0.041710522 -0.0076663332) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29434225 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020636345 estimated relative force accuracy = 6.2145741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.12012095 -2.742877 -4786.4691 -8332.1581 -7004.5877 313.84303 302.17881 -93.640569 -63.252248 -4723.8777 -8223.2007 -6912.9905 309.73899 298.2273 -92.416056 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166650 ave 166650 max 166650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166650 Ave neighs/atom = 473.4375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 7.5936010208065987115 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 7.5936010208065987115 z final -11.502218146713492075 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 7.5936010208065987115 z final -11.502218146713492075 11.502218146713492075 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 7.5936010208065987115 z final -11.502218146713492075 11.502218146713492075 xy final 0.027929965723482202272 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 7.5936010208065987115 z final -11.502218146713492075 11.502218146713492075 xy final 0.027929965723482202272 xz final 0.041720928474814934772 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.10783026443034327 6.10783026443034327 y final -7.5936010208065987115 7.5936010208065987115 z final -11.502218146713492075 11.502218146713492075 xy final 0.027929965723482202272 xz final 0.041720928474814934772 yz final -0.0076682459724691657069 remap Changing box ... triclinic box = (-6.1078303 -7.5917069 -11.499349) to (6.1078303 7.5917069 11.499349) with tilt (0.027922999 0.041710522 -0.0076663332) triclinic box = (-6.1078303 -7.593601 -11.499349) to (6.1078303 7.593601 11.499349) with tilt (0.027922999 0.041710522 -0.0076663332) triclinic box = (-6.1078303 -7.593601 -11.502218) to (6.1078303 7.593601 11.502218) with tilt (0.027922999 0.041710522 -0.0076663332) triclinic box = (-6.1078303 -7.593601 -11.502218) to (6.1078303 7.593601 11.502218) with tilt (0.027929966 0.041710522 -0.0076663332) triclinic box = (-6.1078303 -7.593601 -11.502218) to (6.1078303 7.593601 11.502218) with tilt (0.027929966 0.041720928 -0.0076663332) triclinic box = (-6.1078303 -7.593601 -11.502218) to (6.1078303 7.593601 11.502218) with tilt (0.027929966 0.041720928 -0.007668246) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29433007 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020650168 estimated relative force accuracy = 6.2187369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.13519023 -2.7428335 -5830.6497 -9259.3769 -8015.7921 326.02879 304.97489 -102.51472 -63.251244 -5754.4039 -9138.2945 -7910.9718 321.7654 300.98681 -101.17416 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 624.0% 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166530 ave 166530 max 166530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166530 Ave neighs/atom = 473.09659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 7.5954951592503014979 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 7.5954951592503014979 z final -11.505087245777275484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 7.5954951592503014979 z final -11.505087245777275484 11.505087245777275484 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 7.5954951592503014979 z final -11.505087245777275484 11.505087245777275484 xy final 0.027936932539576856543 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 7.5954951592503014979 z final -11.505087245777275484 11.505087245777275484 xy final 0.027936932539576856543 xz final 0.041731335291595880732 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1093537940547948395 6.1093537940547948395 y final -7.5954951592503014979 7.5954951592503014979 z final -11.505087245777275484 11.505087245777275484 xy final 0.027936932539576856543 xz final 0.041731335291595880732 yz final -0.0076701587302572581464 remap Changing box ... triclinic box = (-6.1093538 -7.593601 -11.502218) to (6.1093538 7.593601 11.502218) with tilt (0.027929966 0.041720928 -0.007668246) triclinic box = (-6.1093538 -7.5954952 -11.502218) to (6.1093538 7.5954952 11.502218) with tilt (0.027929966 0.041720928 -0.007668246) triclinic box = (-6.1093538 -7.5954952 -11.505087) to (6.1093538 7.5954952 11.505087) with tilt (0.027929966 0.041720928 -0.007668246) triclinic box = (-6.1093538 -7.5954952 -11.505087) to (6.1093538 7.5954952 11.505087) with tilt (0.027936933 0.041720928 -0.007668246) triclinic box = (-6.1093538 -7.5954952 -11.505087) to (6.1093538 7.5954952 11.505087) with tilt (0.027936933 0.041731335 -0.007668246) triclinic box = (-6.1093538 -7.5954952 -11.505087) to (6.1093538 7.5954952 11.505087) with tilt (0.027936933 0.041731335 -0.0076701587) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2943179 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020664 estimated relative force accuracy = 6.2229022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.15024585 -2.7427861 -6872.4729 -10184.442 -9026.0849 338.28868 307.39435 -111.42564 -63.25015 -6782.6034 -10051.262 -8908.0532 333.86497 303.37463 -109.96855 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166418 ave 166418 max 166418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166418 Ave neighs/atom = 472.77841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 7.5973892976940051724 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 7.5973892976940051724 z final -11.50795634484106067 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 7.5973892976940051724 z final -11.50795634484106067 11.50795634484106067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 7.5973892976940051724 z final -11.50795634484106067 11.50795634484106067 xy final 0.027943899355671517754 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 7.5973892976940051724 z final -11.50795634484106067 11.50795634484106067 xy final 0.027943899355671517754 xz final 0.041741742108376826692 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1108773236792481853 6.1108773236792481853 y final -7.5973892976940051724 7.5973892976940051724 z final -11.50795634484106067 11.50795634484106067 xy final 0.027943899355671517754 xz final 0.041741742108376826692 yz final -0.0076720714880453531881 remap Changing box ... triclinic box = (-6.1108773 -7.5954952 -11.505087) to (6.1108773 7.5954952 11.505087) with tilt (0.027936933 0.041731335 -0.0076701587) triclinic box = (-6.1108773 -7.5973893 -11.505087) to (6.1108773 7.5973893 11.505087) with tilt (0.027936933 0.041731335 -0.0076701587) triclinic box = (-6.1108773 -7.5973893 -11.507956) to (6.1108773 7.5973893 11.507956) with tilt (0.027936933 0.041731335 -0.0076701587) triclinic box = (-6.1108773 -7.5973893 -11.507956) to (6.1108773 7.5973893 11.507956) with tilt (0.027943899 0.041731335 -0.0076701587) triclinic box = (-6.1108773 -7.5973893 -11.507956) to (6.1108773 7.5973893 11.507956) with tilt (0.027943899 0.041741742 -0.0076701587) triclinic box = (-6.1108773 -7.5973893 -11.507956) to (6.1108773 7.5973893 11.507956) with tilt (0.027943899 0.041741742 -0.0076720715) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29430572 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002067784 estimated relative force accuracy = 6.2270701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.16531299 -2.742731 -7911.8545 -11106.605 -10033.548 350.44616 309.8688 -120.35549 -63.24888 -7808.3933 -10961.367 -9902.342 345.86346 305.81673 -118.78163 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 337.8% 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 | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166296 ave 166296 max 166296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166296 Ave neighs/atom = 472.43182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 7.5992834361377070707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 7.5992834361377070707 z final -11.510825443904844079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 7.5992834361377070707 z final -11.510825443904844079 11.510825443904844079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 7.5992834361377070707 z final -11.510825443904844079 11.510825443904844079 xy final 0.027950866171766172025 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 7.5992834361377070707 z final -11.510825443904844079 11.510825443904844079 xy final 0.027950866171766172025 xz final 0.041752148925157765713 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124008533036997548 6.1124008533036997548 y final -7.5992834361377070707 7.5992834361377070707 z final -11.510825443904844079 11.510825443904844079 xy final 0.027950866171766172025 xz final 0.041752148925157765713 yz final -0.007673984245833446495 remap Changing box ... triclinic box = (-6.1124009 -7.5973893 -11.507956) to (6.1124009 7.5973893 11.507956) with tilt (0.027943899 0.041741742 -0.0076720715) triclinic box = (-6.1124009 -7.5992834 -11.507956) to (6.1124009 7.5992834 11.507956) with tilt (0.027943899 0.041741742 -0.0076720715) triclinic box = (-6.1124009 -7.5992834 -11.510825) to (6.1124009 7.5992834 11.510825) with tilt (0.027943899 0.041741742 -0.0076720715) triclinic box = (-6.1124009 -7.5992834 -11.510825) to (6.1124009 7.5992834 11.510825) with tilt (0.027950866 0.041741742 -0.0076720715) triclinic box = (-6.1124009 -7.5992834 -11.510825) to (6.1124009 7.5992834 11.510825) with tilt (0.027950866 0.041752149 -0.0076720715) triclinic box = (-6.1124009 -7.5992834 -11.510825) to (6.1124009 7.5992834 11.510825) with tilt (0.027950866 0.041752149 -0.0076739842) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29429355 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020691689 estimated relative force accuracy = 6.2312406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.18037871 -2.7426703 -8948.5761 -12026.424 -11039.364 362.78067 312.34075 -129.03392 -63.247481 -8831.558 -11869.158 -10895.005 358.03668 308.25635 -127.34658 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166176 ave 166176 max 166176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166176 Ave neighs/atom = 472.09091 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 7.6011775745814116334 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 7.6011775745814116334 z final -11.513694542968629264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 7.6011775745814116334 z final -11.513694542968629264 11.513694542968629264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 7.6011775745814116334 z final -11.513694542968629264 11.513694542968629264 xy final 0.027957832987860829765 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 7.6011775745814116334 z final -11.513694542968629264 11.513694542968629264 xy final 0.027957832987860829765 xz final 0.041762555741938718612 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139243829281522125 6.1139243829281522125 y final -7.6011775745814116334 7.6011775745814116334 z final -11.513694542968629264 11.513694542968629264 xy final 0.027957832987860829765 xz final 0.041762555741938718612 yz final -0.0076758970036215406693 remap Changing box ... triclinic box = (-6.1139244 -7.5992834 -11.510825) to (6.1139244 7.5992834 11.510825) with tilt (0.027950866 0.041752149 -0.0076739842) triclinic box = (-6.1139244 -7.6011776 -11.510825) to (6.1139244 7.6011776 11.510825) with tilt (0.027950866 0.041752149 -0.0076739842) triclinic box = (-6.1139244 -7.6011776 -11.513695) to (6.1139244 7.6011776 11.513695) with tilt (0.027950866 0.041752149 -0.0076739842) triclinic box = (-6.1139244 -7.6011776 -11.513695) to (6.1139244 7.6011776 11.513695) with tilt (0.027957833 0.041752149 -0.0076739842) triclinic box = (-6.1139244 -7.6011776 -11.513695) to (6.1139244 7.6011776 11.513695) with tilt (0.027957833 0.041762556 -0.0076739842) triclinic box = (-6.1139244 -7.6011776 -11.513695) to (6.1139244 7.6011776 11.513695) with tilt (0.027957833 0.041762556 -0.007675897) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29428137 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020705546 estimated relative force accuracy = 6.2354136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.19545995 -2.7426042 -9983.1148 -12944.735 -12042.299 374.80505 314.65975 -137.82941 -63.245955 -9852.5683 -12775.46 -11884.825 369.90383 310.54503 -136.02706 Loop time of 5.62e-07 on 1 procs for 0 steps with 352 atoms 177.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166044 ave 166044 max 166044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166044 Ave neighs/atom = 471.71591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 7.603071713025115308 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 7.603071713025115308 z final -11.516563642032416226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 7.603071713025115308 z final -11.516563642032416226 11.516563642032416226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 7.603071713025115308 z final -11.516563642032416226 11.516563642032416226 xy final 0.027964799803955490975 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 7.603071713025115308 z final -11.516563642032416226 11.516563642032416226 xy final 0.027964799803955490975 xz final 0.041772962558719671511 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1154479125526055583 6.1154479125526055583 y final -7.603071713025115308 7.603071713025115308 z final -11.516563642032416226 11.516563642032416226 xy final 0.027964799803955490975 xz final 0.041772962558719671511 yz final -0.007677809761409635711 remap Changing box ... triclinic box = (-6.1154479 -7.6011776 -11.513695) to (6.1154479 7.6011776 11.513695) with tilt (0.027957833 0.041762556 -0.007675897) triclinic box = (-6.1154479 -7.6030717 -11.513695) to (6.1154479 7.6030717 11.513695) with tilt (0.027957833 0.041762556 -0.007675897) triclinic box = (-6.1154479 -7.6030717 -11.516564) to (6.1154479 7.6030717 11.516564) with tilt (0.027957833 0.041762556 -0.007675897) triclinic box = (-6.1154479 -7.6030717 -11.516564) to (6.1154479 7.6030717 11.516564) with tilt (0.0279648 0.041762556 -0.007675897) triclinic box = (-6.1154479 -7.6030717 -11.516564) to (6.1154479 7.6030717 11.516564) with tilt (0.0279648 0.041772963 -0.007675897) triclinic box = (-6.1154479 -7.6030717 -11.516564) to (6.1154479 7.6030717 11.516564) with tilt (0.0279648 0.041772963 -0.0076778098) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2942692 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020719412 estimated relative force accuracy = 6.2395892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.2105239 -2.742533 -11015.261 -13860.593 -13043.88 386.83324 317.0747 -146.57809 -63.244314 -10871.217 -13679.342 -12873.308 381.77472 312.9284 -144.66133 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165918 ave 165918 max 165918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165918 Ave neighs/atom = 471.35795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 7.6049658514688172062 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 7.6049658514688172062 z final -11.519432741096199635 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 7.6049658514688172062 z final -11.519432741096199635 11.519432741096199635 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 7.6049658514688172062 z final -11.519432741096199635 11.519432741096199635 xy final 0.027971766620050145247 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 7.6049658514688172062 z final -11.519432741096199635 11.519432741096199635 xy final 0.027971766620050145247 xz final 0.041783369375500610532 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1169714421770571278 6.1169714421770571278 y final -7.6049658514688172062 7.6049658514688172062 z final -11.519432741096199635 11.519432741096199635 xy final 0.027971766620050145247 xz final 0.041783369375500610532 yz final -0.0076797225191977290179 remap Changing box ... triclinic box = (-6.1169714 -7.6030717 -11.516564) to (6.1169714 7.6030717 11.516564) with tilt (0.0279648 0.041772963 -0.0076778098) triclinic box = (-6.1169714 -7.6049659 -11.516564) to (6.1169714 7.6049659 11.516564) with tilt (0.0279648 0.041772963 -0.0076778098) triclinic box = (-6.1169714 -7.6049659 -11.519433) to (6.1169714 7.6049659 11.519433) with tilt (0.0279648 0.041772963 -0.0076778098) triclinic box = (-6.1169714 -7.6049659 -11.519433) to (6.1169714 7.6049659 11.519433) with tilt (0.027971767 0.041772963 -0.0076778098) triclinic box = (-6.1169714 -7.6049659 -11.519433) to (6.1169714 7.6049659 11.519433) with tilt (0.027971767 0.041783369 -0.0076778098) triclinic box = (-6.1169714 -7.6049659 -11.519433) to (6.1169714 7.6049659 11.519433) with tilt (0.027971767 0.041783369 -0.0076797225) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29425702 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020733286 estimated relative force accuracy = 6.2437674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.22558754 -2.7424567 -12045.263 -14774.374 -14043.422 399.06365 319.534 -155.51082 -63.242554 -11887.751 -14581.173 -13859.78 393.8452 315.35554 -153.47724 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165806 ave 165806 max 165806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165806 Ave neighs/atom = 471.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 7.6068599899125217689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 7.6068599899125217689 z final -11.52230184015998482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 7.6068599899125217689 z final -11.52230184015998482 11.52230184015998482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 7.6068599899125217689 z final -11.52230184015998482 11.52230184015998482 xy final 0.027978733436144802987 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 7.6068599899125217689 z final -11.52230184015998482 11.52230184015998482 xy final 0.027978733436144802987 xz final 0.041793776192281563431 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1184949718015104736 6.1184949718015104736 y final -7.6068599899125217689 7.6068599899125217689 z final -11.52230184015998482 11.52230184015998482 xy final 0.027978733436144802987 xz final 0.041793776192281563431 yz final -0.0076816352769858231922 remap Changing box ... triclinic box = (-6.118495 -7.6049659 -11.519433) to (6.118495 7.6049659 11.519433) with tilt (0.027971767 0.041783369 -0.0076797225) triclinic box = (-6.118495 -7.60686 -11.519433) to (6.118495 7.60686 11.519433) with tilt (0.027971767 0.041783369 -0.0076797225) triclinic box = (-6.118495 -7.60686 -11.522302) to (6.118495 7.60686 11.522302) with tilt (0.027971767 0.041783369 -0.0076797225) triclinic box = (-6.118495 -7.60686 -11.522302) to (6.118495 7.60686 11.522302) with tilt (0.027978733 0.041783369 -0.0076797225) triclinic box = (-6.118495 -7.60686 -11.522302) to (6.118495 7.60686 11.522302) with tilt (0.027978733 0.041793776 -0.0076797225) triclinic box = (-6.118495 -7.60686 -11.522302) to (6.118495 7.60686 11.522302) with tilt (0.027978733 0.041793776 -0.0076816353) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29424485 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020747168 estimated relative force accuracy = 6.2479481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.24065079 -2.7423749 -13072.724 -15686.186 -15041.003 411.27371 321.99113 -164.41858 -63.240667 -12901.775 -15481.062 -14844.315 405.89559 317.78054 -162.26853 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165694 ave 165694 max 165694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165694 Ave neighs/atom = 470.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 7.6087541283562254435 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 7.6087541283562254435 z final -11.525170939223770006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 7.6087541283562254435 z final -11.525170939223770006 11.525170939223770006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 7.6087541283562254435 z final -11.525170939223770006 11.525170939223770006 xy final 0.027985700252239464197 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 7.6087541283562254435 z final -11.525170939223770006 11.525170939223770006 xy final 0.027985700252239464197 xz final 0.041804183009062509391 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1200185014259638194 6.1200185014259638194 y final -7.6087541283562254435 7.6087541283562254435 z final -11.525170939223770006 11.525170939223770006 xy final 0.027985700252239464197 xz final 0.041804183009062509391 yz final -0.0076835480347739182339 remap Changing box ... triclinic box = (-6.1200185 -7.60686 -11.522302) to (6.1200185 7.60686 11.522302) with tilt (0.027978733 0.041793776 -0.0076816353) triclinic box = (-6.1200185 -7.6087541 -11.522302) to (6.1200185 7.6087541 11.522302) with tilt (0.027978733 0.041793776 -0.0076816353) triclinic box = (-6.1200185 -7.6087541 -11.525171) to (6.1200185 7.6087541 11.525171) with tilt (0.027978733 0.041793776 -0.0076816353) triclinic box = (-6.1200185 -7.6087541 -11.525171) to (6.1200185 7.6087541 11.525171) with tilt (0.0279857 0.041793776 -0.0076816353) triclinic box = (-6.1200185 -7.6087541 -11.525171) to (6.1200185 7.6087541 11.525171) with tilt (0.0279857 0.041804183 -0.0076816353) triclinic box = (-6.1200185 -7.6087541 -11.525171) to (6.1200185 7.6087541 11.525171) with tilt (0.0279857 0.041804183 -0.007683548) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29423268 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020761059 estimated relative force accuracy = 6.2521314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.2557136 -2.7422876 -14097.821 -16595.697 -16036.661 423.52349 324.29013 -173.19134 -63.238654 -13913.467 -16378.679 -15826.954 417.98518 320.04948 -170.92656 Loop time of 7.41e-07 on 1 procs for 0 steps with 352 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165580 ave 165580 max 165580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165580 Ave neighs/atom = 470.39773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 7.6106482667999273417 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 7.6106482667999273417 z final -11.528040038287553415 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 7.6106482667999273417 z final -11.528040038287553415 11.528040038287553415 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 7.6106482667999273417 z final -11.528040038287553415 11.528040038287553415 xy final 0.027992667068334118469 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 7.6106482667999273417 z final -11.528040038287553415 11.528040038287553415 xy final 0.027992667068334118469 xz final 0.041814589825843448412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1215420310504153889 6.1215420310504153889 y final -7.6106482667999273417 7.6106482667999273417 z final -11.528040038287553415 11.528040038287553415 xy final 0.027992667068334118469 xz final 0.041814589825843448412 yz final -0.0076854607925620115408 remap Changing box ... triclinic box = (-6.121542 -7.6087541 -11.525171) to (6.121542 7.6087541 11.525171) with tilt (0.0279857 0.041804183 -0.007683548) triclinic box = (-6.121542 -7.6106483 -11.525171) to (6.121542 7.6106483 11.525171) with tilt (0.0279857 0.041804183 -0.007683548) triclinic box = (-6.121542 -7.6106483 -11.52804) to (6.121542 7.6106483 11.52804) with tilt (0.0279857 0.041804183 -0.007683548) triclinic box = (-6.121542 -7.6106483 -11.52804) to (6.121542 7.6106483 11.52804) with tilt (0.027992667 0.041804183 -0.007683548) triclinic box = (-6.121542 -7.6106483 -11.52804) to (6.121542 7.6106483 11.52804) with tilt (0.027992667 0.04181459 -0.007683548) triclinic box = (-6.121542 -7.6106483 -11.52804) to (6.121542 7.6106483 11.52804) with tilt (0.027992667 0.04181459 -0.0076854608) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29422051 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020774959 estimated relative force accuracy = 6.2563172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.27077489 -2.742194 -15120.605 -17502.693 -17030.109 435.86643 326.72728 -182.17274 -63.236496 -14922.877 -17273.815 -16807.411 430.16672 322.45475 -179.79051 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165458 ave 165458 max 165458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165458 Ave neighs/atom = 470.05114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 7.6125424052436319045 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 7.6125424052436319045 z final -11.530909137351340377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 7.6125424052436319045 z final -11.530909137351340377 11.530909137351340377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 7.6125424052436319045 z final -11.530909137351340377 11.530909137351340377 xy final 0.027999633884428776209 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 7.6125424052436319045 z final -11.530909137351340377 11.530909137351340377 xy final 0.027999633884428776209 xz final 0.041824996642624401311 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1230655606748687347 6.1230655606748687347 y final -7.6125424052436319045 7.6125424052436319045 z final -11.530909137351340377 11.530909137351340377 xy final 0.027999633884428776209 xz final 0.041824996642624401311 yz final -0.0076873735503501057151 remap Changing box ... triclinic box = (-6.1230656 -7.6106483 -11.52804) to (6.1230656 7.6106483 11.52804) with tilt (0.027992667 0.04181459 -0.0076854608) triclinic box = (-6.1230656 -7.6125424 -11.52804) to (6.1230656 7.6125424 11.52804) with tilt (0.027992667 0.04181459 -0.0076854608) triclinic box = (-6.1230656 -7.6125424 -11.530909) to (6.1230656 7.6125424 11.530909) with tilt (0.027992667 0.04181459 -0.0076854608) triclinic box = (-6.1230656 -7.6125424 -11.530909) to (6.1230656 7.6125424 11.530909) with tilt (0.027999634 0.04181459 -0.0076854608) triclinic box = (-6.1230656 -7.6125424 -11.530909) to (6.1230656 7.6125424 11.530909) with tilt (0.027999634 0.041824997 -0.0076854608) triclinic box = (-6.1230656 -7.6125424 -11.530909) to (6.1230656 7.6125424 11.530909) with tilt (0.027999634 0.041824997 -0.0076873736) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29420833 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020788867 estimated relative force accuracy = 6.2605056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.28583539 -2.7420954 -16141.117 -18407.795 -18021.585 448.16526 329.2443 -190.9761 -63.234222 -15930.044 -18167.082 -17785.921 442.30472 324.93886 -188.47876 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165366 ave 165366 max 165366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165366 Ave neighs/atom = 469.78977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 7.6144365436873338027 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 7.6144365436873338027 z final -11.533778236415123786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 7.6144365436873338027 z final -11.533778236415123786 11.533778236415123786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 7.6144365436873338027 z final -11.533778236415123786 11.533778236415123786 xy final 0.028006600700523430481 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 7.6144365436873338027 z final -11.533778236415123786 11.533778236415123786 xy final 0.028006600700523430481 xz final 0.041835403459405340332 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1245890902993203042 6.1245890902993203042 y final -7.6144365436873338027 7.6144365436873338027 z final -11.533778236415123786 11.533778236415123786 xy final 0.028006600700523430481 xz final 0.041835403459405340332 yz final -0.007689286308138199022 remap Changing box ... triclinic box = (-6.1245891 -7.6125424 -11.530909) to (6.1245891 7.6125424 11.530909) with tilt (0.027999634 0.041824997 -0.0076873736) triclinic box = (-6.1245891 -7.6144365 -11.530909) to (6.1245891 7.6144365 11.530909) with tilt (0.027999634 0.041824997 -0.0076873736) triclinic box = (-6.1245891 -7.6144365 -11.533778) to (6.1245891 7.6144365 11.533778) with tilt (0.027999634 0.041824997 -0.0076873736) triclinic box = (-6.1245891 -7.6144365 -11.533778) to (6.1245891 7.6144365 11.533778) with tilt (0.028006601 0.041824997 -0.0076873736) triclinic box = (-6.1245891 -7.6144365 -11.533778) to (6.1245891 7.6144365 11.533778) with tilt (0.028006601 0.041835403 -0.0076873736) triclinic box = (-6.1245891 -7.6144365 -11.533778) to (6.1245891 7.6144365 11.533778) with tilt (0.028006601 0.041835403 -0.0076892863) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29419616 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020802784 estimated relative force accuracy = 6.2646965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0.30089581 -2.7419908 -17159.341 -19310.649 -19010.94 460.58844 331.57326 -199.89621 -63.231811 -16934.953 -19058.129 -18762.339 454.56544 327.23736 -197.28222 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165240 ave 165240 max 165240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165240 Ave neighs/atom = 469.43182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 310.54518624864715548 found at scale 1.0002500000000000835 at step number 1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 $(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 -6.0956420274347227206 6.0956420274347227206 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 -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 $(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 -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 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 -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 $(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 -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 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 -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final 0.027874231194724943816 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final 0.027874231194724943816 xz final 0.041637673940567367092 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.0956420274347227206 6.0956420274347227206 y final -7.5784479132569719795 7.5784479132569719795 z final -11.479265354203212368 11.479265354203212368 xy final 0.027874231194724943816 xz final 0.041637673940567367092 yz final -0.0076529439101644131799 remap Changing box ... triclinic box = (-6.095642 -7.6144365 -11.533778) to (6.095642 7.6144365 11.533778) with tilt (0.028006601 0.041835403 -0.0076892863) triclinic box = (-6.095642 -7.5784479 -11.533778) to (6.095642 7.5784479 11.533778) with tilt (0.028006601 0.041835403 -0.0076892863) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.028006601 0.041835403 -0.0076892863) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027874231 0.041835403 -0.0076892863) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027874231 0.041637674 -0.0076892863) triclinic box = (-6.095642 -7.5784479 -11.479265) to (6.095642 7.5784479 11.479265) with tilt (0.027874231 0.041637674 -0.0076529439) # 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) = 0.29442752 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020539821 estimated relative force accuracy = 6.185506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2827 0 -2.7430246 2588.1276 -1779.9592 135.81129 227.06224 285.82013 -29.968564 -63.25565 2554.2834 -1756.6831 134.03532 224.093 282.08253 -29.576673 2844 0 -2.7430412 -0.070196971 -4.417706 -1.6664902 -2.693717 2.9673627 0.83585854 -63.256032 -0.069279023 -4.3599369 -1.644698 -2.6584919 2.9285593 0.82492824 Loop time of 0.229739 on 1 procs for 17 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2556498050708 -63.2560322997891 -63.2560322997891 Force two-norm initial, final = 192.51329 0.39475862 Force max component initial, final = 157.98514 0.31535158 Final line search alpha, max atom move = 2.4997022e-05 7.8828503e-06 Iterations, force evaluations = 17 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094746 | 0.094746 | 0.094746 | 0.0 | 41.24 Bond | 0.0014724 | 0.0014724 | 0.0014724 | 0.0 | 0.64 Kspace | 0.047758 | 0.047758 | 0.047758 | 0.0 | 20.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070943 | 0.00070943 | 0.00070943 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9042e-05 | 4.9042e-05 | 4.9042e-05 | 0.0 | 0.02 Other | | 0.085 | | | 37.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167492 ave 167492 max 167492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167492 Ave neighs/atom = 475.82955 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441532 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020560432 estimated relative force accuracy = 6.1917131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2844 0.066235707 -2.7430412 -0.86149059 -5.1595436 -2.3053388 -2.9978542 3.1536039 1.0129564 -63.256032 -0.8502251 -5.0920736 -2.2751925 -2.9586521 3.1123651 0.99971026 2912 0.002722982 -2.7430575 2490.4924 -570.7838 818.98397 146.35137 224.05142 -12.728966 -63.25641 2457.9249 -563.31981 808.27434 144.43758 221.12156 -12.562513 Loop time of 0.345666 on 1 procs for 68 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2560323274061 -63.2564083891506 -63.2564095367391 Force two-norm initial, final = 17.570244 0.23056726 Force max component initial, final = 1.5274317 0.062793456 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 | 0.22699 | 0.22699 | 0.22699 | 0.0 | 65.67 Bond | 0.0030809 | 0.0030809 | 0.0030809 | 0.0 | 0.89 Kspace | 0.11323 | 0.11323 | 0.11323 | 0.0 | 32.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006606 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167484 ave 167484 max 167484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167484 Ave neighs/atom = 475.80682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 10 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.1023508860690149902 variable xhi_orig string $(xhi) variable xhi_orig string 6.1023508860690149902 variable ylo_orig string $(ylo) variable ylo_orig string -7.5713675194212486375 variable yhi_orig string $(yhi) variable yhi_orig string 7.5713675194212486375 variable zlo_orig string $(zlo) variable zlo_orig string -11.478776647194555594 variable zhi_orig string $(zhi) variable zhi_orig string 11.478776647194555594 variable xy_orig string $(xy) variable xy_orig string 0.030586651799675190072 variable xz_orig string $(xz) variable xz_orig string 0.047436414263609845421 variable yz_orig string $(yz) variable yz_orig string -0.0081082473811303450162 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 -6.0718391316386695067 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 7.5335106818241426296 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 7.5335106818241426296 z final -11.421382763958582984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 7.5335106818241426296 z final -11.421382763958582984 11.421382763958582984 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 7.5335106818241426296 z final -11.421382763958582984 11.421382763958582984 xy final 0.030433718540676814313 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 7.5335106818241426296 z final -11.421382763958582984 11.421382763958582984 xy final 0.030433718540676814313 xz final 0.047199232192291794286 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0718391316386695067 6.0718391316386695067 y final -7.5335106818241426296 7.5335106818241426296 z final -11.421382763958582984 11.421382763958582984 xy final 0.030433718540676814313 xz final 0.047199232192291794286 yz final -0.0080677061442246938289 remap Changing box ... triclinic box = (-6.0718391 -7.5713675 -11.478777) to (6.0718391 7.5713675 11.478777) with tilt (0.030586652 0.047436414 -0.0081082474) triclinic box = (-6.0718391 -7.5335107 -11.478777) to (6.0718391 7.5335107 11.478777) with tilt (0.030586652 0.047436414 -0.0081082474) triclinic box = (-6.0718391 -7.5335107 -11.421383) to (6.0718391 7.5335107 11.421383) with tilt (0.030586652 0.047436414 -0.0081082474) triclinic box = (-6.0718391 -7.5335107 -11.421383) to (6.0718391 7.5335107 11.421383) with tilt (0.030433719 0.047436414 -0.0081082474) triclinic box = (-6.0718391 -7.5335107 -11.421383) to (6.0718391 7.5335107 11.421383) with tilt (0.030433719 0.047199232 -0.0081082474) triclinic box = (-6.0718391 -7.5335107 -11.421383) to (6.0718391 7.5335107 11.421383) with tilt (0.030433719 0.047199232 -0.0080677061) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29465923 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020286532 estimated relative force accuracy = 6.1092289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.30168318 -2.7418583 24230.265 18746.019 21829.51 -106.96316 175.52349 171.31358 -63.228754 23913.413 18500.883 21544.051 -105.56443 173.22822 169.07336 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169998 ave 169998 max 169998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169998 Ave neighs/atom = 482.94886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21319.448761209998338 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 -6.0733647193601871805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 7.5354035237039971307 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 7.5354035237039971307 z final -11.424252458120381704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 7.5354035237039971307 z final -11.424252458120381704 11.424252458120381704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 7.5354035237039971307 z final -11.424252458120381704 11.424252458120381704 xy final 0.030441365203626731539 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 7.5354035237039971307 z final -11.424252458120381704 11.424252458120381704 xy final 0.030441365203626731539 xz final 0.047211091295857696148 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0733647193601871805 6.0733647193601871805 y final -7.5354035237039971307 7.5354035237039971307 z final -11.424252458120381704 11.424252458120381704 xy final 0.030441365203626731539 xz final 0.047211091295857696148 yz final -0.008069733206069976128 remap Changing box ... triclinic box = (-6.0733647 -7.5335107 -11.421383) to (6.0733647 7.5335107 11.421383) with tilt (0.030433719 0.047199232 -0.0080677061) triclinic box = (-6.0733647 -7.5354035 -11.421383) to (6.0733647 7.5354035 11.421383) with tilt (0.030433719 0.047199232 -0.0080677061) triclinic box = (-6.0733647 -7.5354035 -11.424252) to (6.0733647 7.5354035 11.424252) with tilt (0.030433719 0.047199232 -0.0080677061) triclinic box = (-6.0733647 -7.5354035 -11.424252) to (6.0733647 7.5354035 11.424252) with tilt (0.030441365 0.047199232 -0.0080677061) triclinic box = (-6.0733647 -7.5354035 -11.424252) to (6.0733647 7.5354035 11.424252) with tilt (0.030441365 0.047211091 -0.0080677061) triclinic box = (-6.0733647 -7.5354035 -11.424252) to (6.0733647 7.5354035 11.424252) with tilt (0.030441365 0.047211091 -0.0080697332) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464703 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020300146 estimated relative force accuracy = 6.1133288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.28661565 -2.741972 23118.739 17759.096 20756.812 -94.122046 177.86694 162.06211 -63.231377 22816.421 17526.865 20485.38 -92.891237 175.54102 159.94286 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169906 ave 169906 max 169906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169906 Ave neighs/atom = 482.6875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20276.222213022090727 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 -6.0748903070817048544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 7.5372963655838534081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 7.5372963655838534081 z final -11.427122152282180423 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 7.5372963655838534081 z final -11.427122152282180423 11.427122152282180423 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 7.5372963655838534081 z final -11.427122152282180423 11.427122152282180423 xy final 0.030449011866576652235 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 7.5372963655838534081 z final -11.427122152282180423 11.427122152282180423 xy final 0.030449011866576652235 xz final 0.04722295039942360495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0748903070817048544 6.0748903070817048544 y final -7.5372963655838534081 7.5372963655838534081 z final -11.427122152282180423 11.427122152282180423 xy final 0.030449011866576652235 xz final 0.04722295039942360495 yz final -0.0080717602679152584272 remap Changing box ... triclinic box = (-6.0748903 -7.5354035 -11.424252) to (6.0748903 7.5354035 11.424252) with tilt (0.030441365 0.047211091 -0.0080697332) triclinic box = (-6.0748903 -7.5372964 -11.424252) to (6.0748903 7.5372964 11.424252) with tilt (0.030441365 0.047211091 -0.0080697332) triclinic box = (-6.0748903 -7.5372964 -11.427122) to (6.0748903 7.5372964 11.427122) with tilt (0.030441365 0.047211091 -0.0080697332) triclinic box = (-6.0748903 -7.5372964 -11.427122) to (6.0748903 7.5372964 11.427122) with tilt (0.030449012 0.047211091 -0.0080697332) triclinic box = (-6.0748903 -7.5372964 -11.427122) to (6.0748903 7.5372964 11.427122) with tilt (0.030449012 0.04722295 -0.0080697332) triclinic box = (-6.0748903 -7.5372964 -11.427122) to (6.0748903 7.5372964 11.427122) with tilt (0.030449012 0.04722295 -0.0080717603) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463483 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020313769 estimated relative force accuracy = 6.1174312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.27154988 -2.74208 22009.815 16774.683 19686.293 -81.274211 180.24762 152.61971 -63.233868 21721.999 16555.325 19428.861 -80.21141 177.89057 150.62394 Loop time of 6.82e-07 on 1 procs for 0 steps with 352 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169786 ave 169786 max 169786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169786 Ave neighs/atom = 482.34659 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19235.394807462900644 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 -6.0764158948032216401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 7.5391892074637087973 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 7.5391892074637087973 z final -11.429991846443979142 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 7.5391892074637087973 z final -11.429991846443979142 11.429991846443979142 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 7.5391892074637087973 z final -11.429991846443979142 11.429991846443979142 xy final 0.030456658529526572932 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 7.5391892074637087973 z final -11.429991846443979142 11.429991846443979142 xy final 0.030456658529526572932 xz final 0.047234809502989506813 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0764158948032216401 6.0764158948032216401 y final -7.5391892074637087973 7.5391892074637087973 z final -11.429991846443979142 11.429991846443979142 xy final 0.030456658529526572932 xz final 0.047234809502989506813 yz final -0.0080737873297605407263 remap Changing box ... triclinic box = (-6.0764159 -7.5372964 -11.427122) to (6.0764159 7.5372964 11.427122) with tilt (0.030449012 0.04722295 -0.0080717603) triclinic box = (-6.0764159 -7.5391892 -11.427122) to (6.0764159 7.5391892 11.427122) with tilt (0.030449012 0.04722295 -0.0080717603) triclinic box = (-6.0764159 -7.5391892 -11.429992) to (6.0764159 7.5391892 11.429992) with tilt (0.030449012 0.04722295 -0.0080717603) triclinic box = (-6.0764159 -7.5391892 -11.429992) to (6.0764159 7.5391892 11.429992) with tilt (0.030456659 0.04722295 -0.0080717603) triclinic box = (-6.0764159 -7.5391892 -11.429992) to (6.0764159 7.5391892 11.429992) with tilt (0.030456659 0.04723481 -0.0080717603) triclinic box = (-6.0764159 -7.5391892 -11.429992) to (6.0764159 7.5391892 11.429992) with tilt (0.030456659 0.04723481 -0.0080737873) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462263 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000203274 estimated relative force accuracy = 6.1215363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.25648491 -2.7421843 20903.649 15790.781 18618.206 -68.418462 182.74457 143.39573 -63.236272 20630.297 15584.289 18374.741 -67.523772 180.35487 141.52059 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169652 ave 169652 max 169652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169652 Ave neighs/atom = 481.96591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18196.44239238982118 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 -6.0779414825247393139 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 7.5410820493435632983 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 7.5410820493435632983 z final -11.432861540605777861 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 7.5410820493435632983 z final -11.432861540605777861 11.432861540605777861 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 7.5410820493435632983 z final -11.432861540605777861 11.432861540605777861 xy final 0.030464305192476490158 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 7.5410820493435632983 z final -11.432861540605777861 11.432861540605777861 xy final 0.030464305192476490158 xz final 0.047246668606555408676 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0779414825247393139 6.0779414825247393139 y final -7.5410820493435632983 7.5410820493435632983 z final -11.432861540605777861 11.432861540605777861 xy final 0.030464305192476490158 xz final 0.047246668606555408676 yz final -0.0080758143916058230255 remap Changing box ... triclinic box = (-6.0779415 -7.5391892 -11.429992) to (6.0779415 7.5391892 11.429992) with tilt (0.030456659 0.04723481 -0.0080737873) triclinic box = (-6.0779415 -7.541082 -11.429992) to (6.0779415 7.541082 11.429992) with tilt (0.030456659 0.04723481 -0.0080737873) triclinic box = (-6.0779415 -7.541082 -11.432862) to (6.0779415 7.541082 11.432862) with tilt (0.030456659 0.04723481 -0.0080737873) triclinic box = (-6.0779415 -7.541082 -11.432862) to (6.0779415 7.541082 11.432862) with tilt (0.030464305 0.04723481 -0.0080737873) triclinic box = (-6.0779415 -7.541082 -11.432862) to (6.0779415 7.541082 11.432862) with tilt (0.030464305 0.047246669 -0.0080737873) triclinic box = (-6.0779415 -7.541082 -11.432862) to (6.0779415 7.541082 11.432862) with tilt (0.030464305 0.047246669 -0.0080758144) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461043 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002034104 estimated relative force accuracy = 6.1256438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.24141968 -2.7422818 19800.337 14809.239 17552.997 -55.543032 185.18034 134.21966 -63.238522 19541.413 14615.583 17323.462 -54.816711 182.75878 132.4645 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169532 ave 169532 max 169532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169532 Ave neighs/atom = 481.625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17160.15232935325912 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 -6.0794670702462560996 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 7.5429748912234186875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 7.5429748912234186875 z final -11.435731234767574804 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 7.5429748912234186875 z final -11.435731234767574804 11.435731234767574804 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 7.5429748912234186875 z final -11.435731234767574804 11.435731234767574804 xy final 0.030471951855426407385 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 7.5429748912234186875 z final -11.435731234767574804 11.435731234767574804 xy final 0.030471951855426407385 xz final 0.0472585277101213036 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0794670702462560996 6.0794670702462560996 y final -7.5429748912234186875 7.5429748912234186875 z final -11.435731234767574804 11.435731234767574804 xy final 0.030471951855426407385 xz final 0.0472585277101213036 yz final -0.0080778414534511053247 remap Changing box ... triclinic box = (-6.0794671 -7.541082 -11.432862) to (6.0794671 7.541082 11.432862) with tilt (0.030464305 0.047246669 -0.0080758144) triclinic box = (-6.0794671 -7.5429749 -11.432862) to (6.0794671 7.5429749 11.432862) with tilt (0.030464305 0.047246669 -0.0080758144) triclinic box = (-6.0794671 -7.5429749 -11.435731) to (6.0794671 7.5429749 11.435731) with tilt (0.030464305 0.047246669 -0.0080758144) triclinic box = (-6.0794671 -7.5429749 -11.435731) to (6.0794671 7.5429749 11.435731) with tilt (0.030471952 0.047246669 -0.0080758144) triclinic box = (-6.0794671 -7.5429749 -11.435731) to (6.0794671 7.5429749 11.435731) with tilt (0.030471952 0.047258528 -0.0080758144) triclinic box = (-6.0794671 -7.5429749 -11.435731) to (6.0794671 7.5429749 11.435731) with tilt (0.030471952 0.047258528 -0.0080778415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459823 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020354688 estimated relative force accuracy = 6.129754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.22635588 -2.7423747 18699.291 13830.039 16489.606 -42.858835 187.54174 125.01573 -63.240664 18454.765 13649.187 16273.975 -42.298381 185.08931 123.38093 Loop time of 5.9e-07 on 1 procs for 0 steps with 352 atoms 169.5% 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 | | 5.9e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169398 ave 169398 max 169398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169398 Ave neighs/atom = 481.24432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16125.976056065450393 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 -6.0809926579677737735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 7.5448677331032749649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 7.5448677331032749649 z final -11.4386009289293753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 7.5448677331032749649 z final -11.4386009289293753 11.4386009289293753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 7.5448677331032749649 z final -11.4386009289293753 11.4386009289293753 xy final 0.030479598518376328081 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 7.5448677331032749649 z final -11.4386009289293753 11.4386009289293753 xy final 0.030479598518376328081 xz final 0.047270386813687212402 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0809926579677737735 6.0809926579677737735 y final -7.5448677331032749649 7.5448677331032749649 z final -11.4386009289293753 11.4386009289293753 xy final 0.030479598518376328081 xz final 0.047270386813687212402 yz final -0.0080798685152963893585 remap Changing box ... triclinic box = (-6.0809927 -7.5429749 -11.435731) to (6.0809927 7.5429749 11.435731) with tilt (0.030471952 0.047258528 -0.0080778415) triclinic box = (-6.0809927 -7.5448677 -11.435731) to (6.0809927 7.5448677 11.435731) with tilt (0.030471952 0.047258528 -0.0080778415) triclinic box = (-6.0809927 -7.5448677 -11.438601) to (6.0809927 7.5448677 11.438601) with tilt (0.030471952 0.047258528 -0.0080778415) triclinic box = (-6.0809927 -7.5448677 -11.438601) to (6.0809927 7.5448677 11.438601) with tilt (0.030479599 0.047258528 -0.0080778415) triclinic box = (-6.0809927 -7.5448677 -11.438601) to (6.0809927 7.5448677 11.438601) with tilt (0.030479599 0.047270387 -0.0080778415) triclinic box = (-6.0809927 -7.5448677 -11.438601) to (6.0809927 7.5448677 11.438601) with tilt (0.030479599 0.047270387 -0.0080798685) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458603 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020368345 estimated relative force accuracy = 6.1338667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.21129354 -2.7424589 17600.977 12853.368 15430.494 -30.196995 190.35564 115.5062 -63.242606 17370.814 12685.288 15228.714 -29.802117 187.86641 113.99575 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169300 ave 169300 max 169300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169300 Ave neighs/atom = 480.96591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15094.938525147637847 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 -6.0825182456892905591 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 7.5467605749831294659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 7.5467605749831294659 z final -11.441470623091174019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 7.5467605749831294659 z final -11.441470623091174019 11.441470623091174019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 7.5467605749831294659 z final -11.441470623091174019 11.441470623091174019 xy final 0.030487245181326245308 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 7.5467605749831294659 z final -11.441470623091174019 11.441470623091174019 xy final 0.030487245181326245308 xz final 0.047282245917253114265 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0825182456892905591 6.0825182456892905591 y final -7.5467605749831294659 7.5467605749831294659 z final -11.441470623091174019 11.441470623091174019 xy final 0.030487245181326245308 xz final 0.047282245917253114265 yz final -0.0080818955771416716577 remap Changing box ... triclinic box = (-6.0825182 -7.5448677 -11.438601) to (6.0825182 7.5448677 11.438601) with tilt (0.030479599 0.047270387 -0.0080798685) triclinic box = (-6.0825182 -7.5467606 -11.438601) to (6.0825182 7.5467606 11.438601) with tilt (0.030479599 0.047270387 -0.0080798685) triclinic box = (-6.0825182 -7.5467606 -11.441471) to (6.0825182 7.5467606 11.441471) with tilt (0.030479599 0.047270387 -0.0080798685) triclinic box = (-6.0825182 -7.5467606 -11.441471) to (6.0825182 7.5467606 11.441471) with tilt (0.030487245 0.047270387 -0.0080798685) triclinic box = (-6.0825182 -7.5467606 -11.441471) to (6.0825182 7.5467606 11.441471) with tilt (0.030487245 0.047282246 -0.0080798685) triclinic box = (-6.0825182 -7.5467606 -11.441471) to (6.0825182 7.5467606 11.441471) with tilt (0.030487245 0.047282246 -0.0080818956) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457383 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002038201 estimated relative force accuracy = 6.1379819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.19623838 -2.7425393 16505.202 11879.275 14371.976 -17.538857 192.80362 106.32886 -63.24446 16289.368 11723.933 14184.037 -17.309506 190.28238 104.93843 Loop time of 7.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169150 ave 169150 max 169150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169150 Ave neighs/atom = 480.53977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14065.779343690021051 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 -6.084043833410808233 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 7.5486534168629848551 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 7.5486534168629848551 z final -11.444340317252972739 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 7.5486534168629848551 z final -11.444340317252972739 11.444340317252972739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 7.5486534168629848551 z final -11.444340317252972739 11.444340317252972739 xy final 0.030494891844276166004 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 7.5486534168629848551 z final -11.444340317252972739 11.444340317252972739 xy final 0.030494891844276166004 xz final 0.047294105020819016127 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084043833410808233 6.084043833410808233 y final -7.5486534168629848551 7.5486534168629848551 z final -11.444340317252972739 11.444340317252972739 xy final 0.030494891844276166004 xz final 0.047294105020819016127 yz final -0.0080839226389869539569 remap Changing box ... triclinic box = (-6.0840438 -7.5467606 -11.441471) to (6.0840438 7.5467606 11.441471) with tilt (0.030487245 0.047282246 -0.0080818956) triclinic box = (-6.0840438 -7.5486534 -11.441471) to (6.0840438 7.5486534 11.441471) with tilt (0.030487245 0.047282246 -0.0080818956) triclinic box = (-6.0840438 -7.5486534 -11.44434) to (6.0840438 7.5486534 11.44434) with tilt (0.030487245 0.047282246 -0.0080818956) triclinic box = (-6.0840438 -7.5486534 -11.44434) to (6.0840438 7.5486534 11.44434) with tilt (0.030494892 0.047282246 -0.0080818956) triclinic box = (-6.0840438 -7.5486534 -11.44434) to (6.0840438 7.5486534 11.44434) with tilt (0.030494892 0.047294105 -0.0080818956) triclinic box = (-6.0840438 -7.5486534 -11.44434) to (6.0840438 7.5486534 11.44434) with tilt (0.030494892 0.047294105 -0.0080839226) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456164 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020395684 estimated relative force accuracy = 6.1420997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.18117721 -2.7426148 15411.791 10907.249 13315.559 -4.8778283 195.21683 97.086752 -63.2462 15210.255 10764.618 13141.435 -4.8140423 192.66403 95.817174 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169016 ave 169016 max 169016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169016 Ave neighs/atom = 480.15909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13038.769078354755038 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 -6.0855694211323250187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 7.5505462587428402443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 7.5505462587428402443 z final -11.447210011414769681 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 7.5505462587428402443 z final -11.447210011414769681 11.447210011414769681 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 7.5505462587428402443 z final -11.447210011414769681 11.447210011414769681 xy final 0.030502538507226083231 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 7.5505462587428402443 z final -11.447210011414769681 11.447210011414769681 xy final 0.030502538507226083231 xz final 0.04730596412438491799 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0855694211323250187 6.0855694211323250187 y final -7.5505462587428402443 7.5505462587428402443 z final -11.447210011414769681 11.447210011414769681 xy final 0.030502538507226083231 xz final 0.04730596412438491799 yz final -0.008085949700832236256 remap Changing box ... triclinic box = (-6.0855694 -7.5486534 -11.44434) to (6.0855694 7.5486534 11.44434) with tilt (0.030494892 0.047294105 -0.0080839226) triclinic box = (-6.0855694 -7.5505463 -11.44434) to (6.0855694 7.5505463 11.44434) with tilt (0.030494892 0.047294105 -0.0080839226) triclinic box = (-6.0855694 -7.5505463 -11.44721) to (6.0855694 7.5505463 11.44721) with tilt (0.030494892 0.047294105 -0.0080839226) triclinic box = (-6.0855694 -7.5505463 -11.44721) to (6.0855694 7.5505463 11.44721) with tilt (0.030502539 0.047294105 -0.0080839226) triclinic box = (-6.0855694 -7.5505463 -11.44721) to (6.0855694 7.5505463 11.44721) with tilt (0.030502539 0.047305964 -0.0080839226) triclinic box = (-6.0855694 -7.5505463 -11.44721) to (6.0855694 7.5505463 11.44721) with tilt (0.030502539 0.047305964 -0.0080859497) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454944 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020409366 estimated relative force accuracy = 6.1462201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.16611643 -2.7426836 14321.076 9938.0074 12261.595 7.7000531 197.86105 87.538548 -63.247786 14133.803 9808.0507 12101.253 7.5993615 195.27367 86.39383 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168882 ave 168882 max 168882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168882 Ave neighs/atom = 479.77841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12014.369193189591897 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 -6.0870950088538426925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 7.5524391006226956335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 7.5524391006226956335 z final -11.450079705576570177 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 7.5524391006226956335 z final -11.450079705576570177 11.450079705576570177 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 7.5524391006226956335 z final -11.450079705576570177 11.450079705576570177 xy final 0.030510185170176003927 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 7.5524391006226956335 z final -11.450079705576570177 11.450079705576570177 xy final 0.030510185170176003927 xz final 0.047317823227950826792 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0870950088538426925 6.0870950088538426925 y final -7.5524391006226956335 7.5524391006226956335 z final -11.450079705576570177 11.450079705576570177 xy final 0.030510185170176003927 xz final 0.047317823227950826792 yz final -0.0080879767626775202899 remap Changing box ... triclinic box = (-6.087095 -7.5505463 -11.44721) to (6.087095 7.5505463 11.44721) with tilt (0.030502539 0.047305964 -0.0080859497) triclinic box = (-6.087095 -7.5524391 -11.44721) to (6.087095 7.5524391 11.44721) with tilt (0.030502539 0.047305964 -0.0080859497) triclinic box = (-6.087095 -7.5524391 -11.45008) to (6.087095 7.5524391 11.45008) with tilt (0.030502539 0.047305964 -0.0080859497) triclinic box = (-6.087095 -7.5524391 -11.45008) to (6.087095 7.5524391 11.45008) with tilt (0.030510185 0.047305964 -0.0080859497) triclinic box = (-6.087095 -7.5524391 -11.45008) to (6.087095 7.5524391 11.45008) with tilt (0.030510185 0.047317823 -0.0080859497) triclinic box = (-6.087095 -7.5524391 -11.45008) to (6.087095 7.5524391 11.45008) with tilt (0.030510185 0.047317823 -0.0080879768) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453724 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020423057 estimated relative force accuracy = 6.150343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.15105671 -2.7427468 13233.037 8970.9339 11209.809 20.383479 200.11522 78.360598 -63.249245 13059.992 8853.6234 11063.221 20.11693 197.49837 77.335898 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168750 ave 168750 max 168750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168750 Ave neighs/atom = 479.40341 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10992.278818571005104 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 -6.0886205965753594782 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 7.5543319425025510228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 7.5543319425025510228 z final -11.452949399738368896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 7.5543319425025510228 z final -11.452949399738368896 11.452949399738368896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 7.5543319425025510228 z final -11.452949399738368896 11.452949399738368896 xy final 0.030517831833125921154 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 7.5543319425025510228 z final -11.452949399738368896 11.452949399738368896 xy final 0.030517831833125921154 xz final 0.047329682331516721716 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0886205965753594782 6.0886205965753594782 y final -7.5543319425025510228 7.5543319425025510228 z final -11.452949399738368896 11.452949399738368896 xy final 0.030517831833125921154 xz final 0.047329682331516721716 yz final -0.008090003824522802589 remap Changing box ... triclinic box = (-6.0886206 -7.5524391 -11.45008) to (6.0886206 7.5524391 11.45008) with tilt (0.030510185 0.047317823 -0.0080879768) triclinic box = (-6.0886206 -7.5543319 -11.45008) to (6.0886206 7.5543319 11.45008) with tilt (0.030510185 0.047317823 -0.0080879768) triclinic box = (-6.0886206 -7.5543319 -11.452949) to (6.0886206 7.5543319 11.452949) with tilt (0.030510185 0.047317823 -0.0080879768) triclinic box = (-6.0886206 -7.5543319 -11.452949) to (6.0886206 7.5543319 11.452949) with tilt (0.030517832 0.047317823 -0.0080879768) triclinic box = (-6.0886206 -7.5543319 -11.452949) to (6.0886206 7.5543319 11.452949) with tilt (0.030517832 0.047329682 -0.0080879768) triclinic box = (-6.0886206 -7.5543319 -11.452949) to (6.0886206 7.5543319 11.452949) with tilt (0.030517832 0.047329682 -0.0080900038) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452505 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020436756 estimated relative force accuracy = 6.1544685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.13599733 -2.7428038 12147.292 8006.1484 10160.921 32.980713 202.39953 69.161491 -63.250558 11988.445 7901.4541 10028.049 32.549433 199.75281 68.257085 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168626 ave 168626 max 168626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168626 Ave neighs/atom = 479.05114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9972.6495303470346698 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 -6.0901461842968771521 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 7.556224784382406412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 7.556224784382406412 z final -11.455819093900165839 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 7.556224784382406412 z final -11.455819093900165839 11.455819093900165839 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 7.556224784382406412 z final -11.455819093900165839 11.455819093900165839 xy final 0.03052547849607583838 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 7.556224784382406412 z final -11.455819093900165839 11.455819093900165839 xy final 0.03052547849607583838 xz final 0.047341541435082623579 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0901461842968771521 6.0901461842968771521 y final -7.556224784382406412 7.556224784382406412 z final -11.455819093900165839 11.455819093900165839 xy final 0.03052547849607583838 xz final 0.047341541435082623579 yz final -0.0080920308863680848882 remap Changing box ... triclinic box = (-6.0901462 -7.5543319 -11.452949) to (6.0901462 7.5543319 11.452949) with tilt (0.030517832 0.047329682 -0.0080900038) triclinic box = (-6.0901462 -7.5562248 -11.452949) to (6.0901462 7.5562248 11.452949) with tilt (0.030517832 0.047329682 -0.0080900038) triclinic box = (-6.0901462 -7.5562248 -11.455819) to (6.0901462 7.5562248 11.455819) with tilt (0.030517832 0.047329682 -0.0080900038) triclinic box = (-6.0901462 -7.5562248 -11.455819) to (6.0901462 7.5562248 11.455819) with tilt (0.030525478 0.047329682 -0.0080900038) triclinic box = (-6.0901462 -7.5562248 -11.455819) to (6.0901462 7.5562248 11.455819) with tilt (0.030525478 0.047341541 -0.0080900038) triclinic box = (-6.0901462 -7.5562248 -11.455819) to (6.0901462 7.5562248 11.455819) with tilt (0.030525478 0.047341541 -0.0080920309) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451285 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020450464 estimated relative force accuracy = 6.1585966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.12093832 -2.7428541 11064.308 7043.699 9114.7501 45.590128 204.76674 60.120648 -63.251718 10919.623 6951.5904 8995.5589 44.993958 202.08906 59.334467 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168522 ave 168522 max 168522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168522 Ave neighs/atom = 478.75568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8955.590719945023011 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 -6.0916717720183939377 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 7.558117626262260913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 7.558117626262260913 z final -11.458688788061964559 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 7.558117626262260913 z final -11.458688788061964559 11.458688788061964559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 7.558117626262260913 z final -11.458688788061964559 11.458688788061964559 xy final 0.030533125159025759077 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 7.558117626262260913 z final -11.458688788061964559 11.458688788061964559 xy final 0.030533125159025759077 xz final 0.047353400538648525442 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0916717720183939377 6.0916717720183939377 y final -7.558117626262260913 7.558117626262260913 z final -11.458688788061964559 11.458688788061964559 xy final 0.030533125159025759077 xz final 0.047353400538648525442 yz final -0.0080940579482133671874 remap Changing box ... triclinic box = (-6.0916718 -7.5562248 -11.455819) to (6.0916718 7.5562248 11.455819) with tilt (0.030525478 0.047341541 -0.0080920309) triclinic box = (-6.0916718 -7.5581176 -11.455819) to (6.0916718 7.5581176 11.455819) with tilt (0.030525478 0.047341541 -0.0080920309) triclinic box = (-6.0916718 -7.5581176 -11.458689) to (6.0916718 7.5581176 11.458689) with tilt (0.030525478 0.047341541 -0.0080920309) triclinic box = (-6.0916718 -7.5581176 -11.458689) to (6.0916718 7.5581176 11.458689) with tilt (0.030533125 0.047341541 -0.0080920309) triclinic box = (-6.0916718 -7.5581176 -11.458689) to (6.0916718 7.5581176 11.458689) with tilt (0.030533125 0.047353401 -0.0080920309) triclinic box = (-6.0916718 -7.5581176 -11.458689) to (6.0916718 7.5581176 11.458689) with tilt (0.030533125 0.047353401 -0.0080940579) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450066 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002046418 estimated relative force accuracy = 6.1627272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.10588038 -2.7429003 9983.6316 6083.533 8069.8773 58.123525 207.24221 50.914618 -63.252784 9853.0783 6003.9802 7964.3496 57.363459 204.53215 50.248821 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168408 ave 168408 max 168408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168408 Ave neighs/atom = 478.43182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7940.4693803868121904 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 -6.0931973597399116116 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 7.5600104681421171904 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 7.5600104681421171904 z final -11.461558482223765054 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 7.5600104681421171904 z final -11.461558482223765054 11.461558482223765054 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 7.5600104681421171904 z final -11.461558482223765054 11.461558482223765054 xy final 0.030540771821975679773 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 7.5600104681421171904 z final -11.461558482223765054 11.461558482223765054 xy final 0.030540771821975679773 xz final 0.047365259642214434244 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0931973597399116116 6.0931973597399116116 y final -7.5600104681421171904 7.5600104681421171904 z final -11.461558482223765054 11.461558482223765054 xy final 0.030540771821975679773 xz final 0.047365259642214434244 yz final -0.0080960850100586494865 remap Changing box ... triclinic box = (-6.0931974 -7.5581176 -11.458689) to (6.0931974 7.5581176 11.458689) with tilt (0.030533125 0.047353401 -0.0080940579) triclinic box = (-6.0931974 -7.5600105 -11.458689) to (6.0931974 7.5600105 11.458689) with tilt (0.030533125 0.047353401 -0.0080940579) triclinic box = (-6.0931974 -7.5600105 -11.461558) to (6.0931974 7.5600105 11.461558) with tilt (0.030533125 0.047353401 -0.0080940579) triclinic box = (-6.0931974 -7.5600105 -11.461558) to (6.0931974 7.5600105 11.461558) with tilt (0.030540772 0.047353401 -0.0080940579) triclinic box = (-6.0931974 -7.5600105 -11.461558) to (6.0931974 7.5600105 11.461558) with tilt (0.030540772 0.04736526 -0.0080940579) triclinic box = (-6.0931974 -7.5600105 -11.461558) to (6.0931974 7.5600105 11.461558) with tilt (0.030540772 0.04736526 -0.008096085) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448847 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020477905 estimated relative force accuracy = 6.1668603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.090824004 -2.7429409 8905.4664 5125.9227 7026.874 70.750106 209.48846 41.905777 -63.25372 8789.012 5058.8924 6934.9855 69.824925 206.74904 41.357786 Loop time of 5.9e-07 on 1 procs for 0 steps with 352 atoms 169.5% 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 | | 5.9e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168266 ave 168266 max 168266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168266 Ave neighs/atom = 478.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6927.6299576909186726 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 -6.0947229474614292855 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 7.5619033100219725796 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 7.5619033100219725796 z final -11.464428176385561997 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 7.5619033100219725796 z final -11.464428176385561997 11.464428176385561997 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 7.5619033100219725796 z final -11.464428176385561997 11.464428176385561997 xy final 0.030548418484925597 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 7.5619033100219725796 z final -11.464428176385561997 11.464428176385561997 xy final 0.030548418484925597 xz final 0.047377118745780336106 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0947229474614292855 6.0947229474614292855 y final -7.5619033100219725796 7.5619033100219725796 z final -11.464428176385561997 11.464428176385561997 xy final 0.030548418484925597 xz final 0.047377118745780336106 yz final -0.0080981120719039317857 remap Changing box ... triclinic box = (-6.0947229 -7.5600105 -11.461558) to (6.0947229 7.5600105 11.461558) with tilt (0.030540772 0.04736526 -0.008096085) triclinic box = (-6.0947229 -7.5619033 -11.461558) to (6.0947229 7.5619033 11.461558) with tilt (0.030540772 0.04736526 -0.008096085) triclinic box = (-6.0947229 -7.5619033 -11.464428) to (6.0947229 7.5619033 11.464428) with tilt (0.030540772 0.04736526 -0.008096085) triclinic box = (-6.0947229 -7.5619033 -11.464428) to (6.0947229 7.5619033 11.464428) with tilt (0.030548418 0.04736526 -0.008096085) triclinic box = (-6.0947229 -7.5619033 -11.464428) to (6.0947229 7.5619033 11.464428) with tilt (0.030548418 0.047377119 -0.008096085) triclinic box = (-6.0947229 -7.5619033 -11.464428) to (6.0947229 7.5619033 11.464428) with tilt (0.030548418 0.047377119 -0.0080981121) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447627 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020491638 estimated relative force accuracy = 6.1709961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.07576779 -2.7429749 7830.0116 4170.4943 5986.6874 83.29416 211.99139 32.773049 -63.254503 7727.6207 4115.9578 5908.4011 82.204944 209.21923 32.344484 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168152 ave 168152 max 168152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168152 Ave neighs/atom = 477.70455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5917.3265248102270562 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 -6.0962485351829460711 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 7.5637961519018270806 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 7.5637961519018270806 z final -11.467297870547360716 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 7.5637961519018270806 z final -11.467297870547360716 11.467297870547360716 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 7.5637961519018270806 z final -11.467297870547360716 11.467297870547360716 xy final 0.030556065147875514226 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 7.5637961519018270806 z final -11.467297870547360716 11.467297870547360716 xy final 0.030556065147875514226 xz final 0.047388977849346237969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0962485351829460711 6.0962485351829460711 y final -7.5637961519018270806 7.5637961519018270806 z final -11.467297870547360716 11.467297870547360716 xy final 0.030556065147875514226 xz final 0.047388977849346237969 yz final -0.0081001391337492140848 remap Changing box ... triclinic box = (-6.0962485 -7.5619033 -11.464428) to (6.0962485 7.5619033 11.464428) with tilt (0.030548418 0.047377119 -0.0080981121) triclinic box = (-6.0962485 -7.5637962 -11.464428) to (6.0962485 7.5637962 11.464428) with tilt (0.030548418 0.047377119 -0.0080981121) triclinic box = (-6.0962485 -7.5637962 -11.467298) to (6.0962485 7.5637962 11.467298) with tilt (0.030548418 0.047377119 -0.0080981121) triclinic box = (-6.0962485 -7.5637962 -11.467298) to (6.0962485 7.5637962 11.467298) with tilt (0.030556065 0.047377119 -0.0080981121) triclinic box = (-6.0962485 -7.5637962 -11.467298) to (6.0962485 7.5637962 11.467298) with tilt (0.030556065 0.047388978 -0.0080981121) triclinic box = (-6.0962485 -7.5637962 -11.467298) to (6.0962485 7.5637962 11.467298) with tilt (0.030556065 0.047388978 -0.0081001391) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446408 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002050538 estimated relative force accuracy = 6.1751343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.060701859 -2.7430028 6757.0375 3217.375 4949.2506 95.762276 214.39554 23.804204 -63.255148 6668.6775 3175.3022 4884.5306 94.510019 211.59194 23.492923 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 477.29545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4909.5034515919733167 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 -6.0977741229044628568 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 7.5656889937816824698 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 7.5656889937816824698 z final -11.470167564709159436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 7.5656889937816824698 z final -11.470167564709159436 11.470167564709159436 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 7.5656889937816824698 z final -11.470167564709159436 11.470167564709159436 xy final 0.030563711810825431453 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 7.5656889937816824698 z final -11.470167564709159436 11.470167564709159436 xy final 0.030563711810825431453 xz final 0.047400836952912139832 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0977741229044628568 6.0977741229044628568 y final -7.5656889937816824698 7.5656889937816824698 z final -11.470167564709159436 11.470167564709159436 xy final 0.030563711810825431453 xz final 0.047400836952912139832 yz final -0.008102166195594496384 remap Changing box ... triclinic box = (-6.0977741 -7.5637962 -11.467298) to (6.0977741 7.5637962 11.467298) with tilt (0.030556065 0.047388978 -0.0081001391) triclinic box = (-6.0977741 -7.565689 -11.467298) to (6.0977741 7.565689 11.467298) with tilt (0.030556065 0.047388978 -0.0081001391) triclinic box = (-6.0977741 -7.565689 -11.470168) to (6.0977741 7.565689 11.470168) with tilt (0.030556065 0.047388978 -0.0081001391) triclinic box = (-6.0977741 -7.565689 -11.470168) to (6.0977741 7.565689 11.470168) with tilt (0.030563712 0.047388978 -0.0081001391) triclinic box = (-6.0977741 -7.565689 -11.470168) to (6.0977741 7.565689 11.470168) with tilt (0.030563712 0.047400837 -0.0081001391) triclinic box = (-6.0977741 -7.565689 -11.470168) to (6.0977741 7.565689 11.470168) with tilt (0.030563712 0.047400837 -0.0081021662) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29445189 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002051913 estimated relative force accuracy = 6.1792752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.045646813 -2.7430238 5686.8192 2267.003 3913.994 108.39878 216.86222 15.027853 -63.255632 5612.4542 2237.358 3862.8118 106.98127 214.02637 14.831338 Loop time of 6.02e-07 on 1 procs for 0 steps with 352 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167860 ave 167860 max 167860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167860 Ave neighs/atom = 476.875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3904.2079914071605344 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 -6.0992997106259805307 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 7.5675818356615387472 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 7.5675818356615387472 z final -11.473037258870958155 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 7.5675818356615387472 z final -11.473037258870958155 11.473037258870958155 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 7.5675818356615387472 z final -11.473037258870958155 11.473037258870958155 xy final 0.030571358473775355619 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 7.5675818356615387472 z final -11.473037258870958155 11.473037258870958155 xy final 0.030571358473775355619 xz final 0.047412696056478041695 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0992997106259805307 6.0992997106259805307 y final -7.5675818356615387472 7.5675818356615387472 z final -11.473037258870958155 11.473037258870958155 xy final 0.030571358473775355619 xz final 0.047412696056478041695 yz final -0.0081041932574397804179 remap Changing box ... triclinic box = (-6.0992997 -7.565689 -11.470168) to (6.0992997 7.565689 11.470168) with tilt (0.030563712 0.047400837 -0.0081021662) triclinic box = (-6.0992997 -7.5675818 -11.470168) to (6.0992997 7.5675818 11.470168) with tilt (0.030563712 0.047400837 -0.0081021662) triclinic box = (-6.0992997 -7.5675818 -11.473037) to (6.0992997 7.5675818 11.473037) with tilt (0.030563712 0.047400837 -0.0081021662) triclinic box = (-6.0992997 -7.5675818 -11.473037) to (6.0992997 7.5675818 11.473037) with tilt (0.030571358 0.047400837 -0.0081021662) triclinic box = (-6.0992997 -7.5675818 -11.473037) to (6.0992997 7.5675818 11.473037) with tilt (0.030571358 0.047412696 -0.0081021662) triclinic box = (-6.0992997 -7.5675818 -11.473037) to (6.0992997 7.5675818 11.473037) with tilt (0.030571358 0.047412696 -0.0081041933) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944397 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020532889 estimated relative force accuracy = 6.1834186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.030593423 -2.7430412 4618.7106 1318.7924 2879.9385 121.03187 219.12739 5.9939922 -63.256034 4558.313 1301.5469 2842.2783 119.44917 216.26192 5.9156104 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167732 ave 167732 max 167732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167732 Ave neighs/atom = 476.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2900.7127228586000456 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 -6.1008252983474982045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 7.5694746775413932482 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 7.5694746775413932482 z final -11.475906953032756874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 7.5694746775413932482 z final -11.475906953032756874 11.475906953032756874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 7.5694746775413932482 z final -11.475906953032756874 11.475906953032756874 xy final 0.030579005136725272845 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 7.5694746775413932482 z final -11.475906953032756874 11.475906953032756874 xy final 0.030579005136725272845 xz final 0.047424555160043943558 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1008252983474982045 6.1008252983474982045 y final -7.5694746775413932482 7.5694746775413932482 z final -11.475906953032756874 11.475906953032756874 xy final 0.030579005136725272845 xz final 0.047424555160043943558 yz final -0.008106220319285062717 remap Changing box ... triclinic box = (-6.1008253 -7.5675818 -11.473037) to (6.1008253 7.5675818 11.473037) with tilt (0.030571358 0.047412696 -0.0081041933) triclinic box = (-6.1008253 -7.5694747 -11.473037) to (6.1008253 7.5694747 11.473037) with tilt (0.030571358 0.047412696 -0.0081041933) triclinic box = (-6.1008253 -7.5694747 -11.475907) to (6.1008253 7.5694747 11.475907) with tilt (0.030571358 0.047412696 -0.0081041933) triclinic box = (-6.1008253 -7.5694747 -11.475907) to (6.1008253 7.5694747 11.475907) with tilt (0.030579005 0.047412696 -0.0081041933) triclinic box = (-6.1008253 -7.5694747 -11.475907) to (6.1008253 7.5694747 11.475907) with tilt (0.030579005 0.047424555 -0.0081041933) triclinic box = (-6.1008253 -7.5694747 -11.475907) to (6.1008253 7.5694747 11.475907) with tilt (0.030579005 0.047424555 -0.0081062203) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442751 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020546656 estimated relative force accuracy = 6.1875645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.015541165 -2.7430512 3553.3296 372.99074 1849.1247 133.67203 221.71899 -3.5154979 -63.256264 3506.8637 368.11324 1824.9442 131.92403 218.81963 -3.4695267 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167620 ave 167620 max 167620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167620 Ave neighs/atom = 476.19318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1899.9737117076069808 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 -6.1023508860690149902 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 7.5713675194212486375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 7.5713675194212486375 z final -11.478776647194555594 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 7.5713675194212486375 z final -11.478776647194555594 11.478776647194555594 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 7.5713675194212486375 z final -11.478776647194555594 11.478776647194555594 xy final 0.030586651799675190072 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 7.5713675194212486375 z final -11.478776647194555594 11.478776647194555594 xy final 0.030586651799675190072 xz final 0.047436414263609845421 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1023508860690149902 6.1023508860690149902 y final -7.5713675194212486375 7.5713675194212486375 z final -11.478776647194555594 11.478776647194555594 xy final 0.030586651799675190072 xz final 0.047436414263609845421 yz final -0.0081082473811303450162 remap Changing box ... triclinic box = (-6.1023509 -7.5694747 -11.475907) to (6.1023509 7.5694747 11.475907) with tilt (0.030579005 0.047424555 -0.0081062203) triclinic box = (-6.1023509 -7.5713675 -11.475907) to (6.1023509 7.5713675 11.475907) with tilt (0.030579005 0.047424555 -0.0081062203) triclinic box = (-6.1023509 -7.5713675 -11.478777) to (6.1023509 7.5713675 11.478777) with tilt (0.030579005 0.047424555 -0.0081062203) triclinic box = (-6.1023509 -7.5713675 -11.478777) to (6.1023509 7.5713675 11.478777) with tilt (0.030586652 0.047424555 -0.0081062203) triclinic box = (-6.1023509 -7.5713675 -11.478777) to (6.1023509 7.5713675 11.478777) with tilt (0.030586652 0.047436414 -0.0081062203) triclinic box = (-6.1023509 -7.5713675 -11.478777) to (6.1023509 7.5713675 11.478777) with tilt (0.030586652 0.047436414 -0.0081082474) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441532 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020560432 estimated relative force accuracy = 6.1917131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.002722982 -2.7430575 2490.4924 -570.7838 818.98397 146.35137 224.05142 -12.728966 -63.25641 2457.9249 -563.31981 808.27434 144.43758 221.12156 -12.562513 Loop time of 8.92e-07 on 1 procs for 0 steps with 352 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167468 ave 167468 max 167468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167468 Ave neighs/atom = 475.76136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 900.95981979587634214 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 -6.1038764737905326641 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final 0.030594298462625110768 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final 0.030594298462625110768 xz final 0.047448273367175754223 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final 0.030594298462625110768 xz final 0.047448273367175754223 yz final -0.0081102744429756290501 remap Changing box ... triclinic box = (-6.1038765 -7.5713675 -11.478777) to (6.1038765 7.5713675 11.478777) with tilt (0.030586652 0.047436414 -0.0081082474) triclinic box = (-6.1038765 -7.5732604 -11.478777) to (6.1038765 7.5732604 11.478777) with tilt (0.030586652 0.047436414 -0.0081082474) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030586652 0.047436414 -0.0081082474) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030594298 0.047436414 -0.0081082474) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030594298 0.047448273 -0.0081082474) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030594298 0.047448273 -0.0081102744) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440313 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020574216 estimated relative force accuracy = 6.1958641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.014971513 -2.7430572 1429.7733 -1512.0423 -208.13651 158.85595 226.55991 -21.694272 -63.256403 1411.0765 -1492.2697 -205.41477 156.77863 223.59725 -21.410582 Loop time of 6.91e-07 on 1 procs for 0 steps with 352 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167350 ave 167350 max 167350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167350 Ave neighs/atom = 475.42614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 95.535979295468976602 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 -6.1054020615120494497 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 7.5751532031809585277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 7.5751532031809585277 z final -11.484516035518153032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 7.5751532031809585277 z final -11.484516035518153032 11.484516035518153032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 7.5751532031809585277 z final -11.484516035518153032 11.484516035518153032 xy final 0.030601945125575024526 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 7.5751532031809585277 z final -11.484516035518153032 11.484516035518153032 xy final 0.030601945125575024526 xz final 0.047460132470741649147 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1054020615120494497 6.1054020615120494497 y final -7.5751532031809585277 7.5751532031809585277 z final -11.484516035518153032 11.484516035518153032 xy final 0.030601945125575024526 xz final 0.047460132470741649147 yz final -0.0081123015048209096145 remap Changing box ... triclinic box = (-6.1054021 -7.5732604 -11.481646) to (6.1054021 7.5732604 11.481646) with tilt (0.030594298 0.047448273 -0.0081102744) triclinic box = (-6.1054021 -7.5751532 -11.481646) to (6.1054021 7.5751532 11.481646) with tilt (0.030594298 0.047448273 -0.0081102744) triclinic box = (-6.1054021 -7.5751532 -11.484516) to (6.1054021 7.5751532 11.484516) with tilt (0.030594298 0.047448273 -0.0081102744) triclinic box = (-6.1054021 -7.5751532 -11.484516) to (6.1054021 7.5751532 11.484516) with tilt (0.030601945 0.047448273 -0.0081102744) triclinic box = (-6.1054021 -7.5751532 -11.484516) to (6.1054021 7.5751532 11.484516) with tilt (0.030601945 0.047460132 -0.0081102744) triclinic box = (-6.1054021 -7.5751532 -11.484516) to (6.1054021 7.5751532 11.484516) with tilt (0.030601945 0.047460132 -0.0081123015) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439094 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020588009 estimated relative force accuracy = 6.2000178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.029613584 -2.7430513 372.03301 -2451.0287 -1233.6297 171.71905 228.90365 -30.826487 -63.256266 367.16803 -2418.9773 -1217.4978 169.47352 225.91034 -30.423378 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167212 ave 167212 max 167212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167212 Ave neighs/atom = 475.03409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 7.5770460450608148051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 7.5770460450608148051 z final -11.487385729679951751 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 7.5770460450608148051 z final -11.487385729679951751 11.487385729679951751 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 7.5770460450608148051 z final -11.487385729679951751 11.487385729679951751 xy final 0.030609591788524948691 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 7.5770460450608148051 z final -11.487385729679951751 11.487385729679951751 xy final 0.030609591788524948691 xz final 0.04747199157430755101 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1069276492335671236 6.1069276492335671236 y final -7.5770460450608148051 7.5770460450608148051 z final -11.487385729679951751 11.487385729679951751 xy final 0.030609591788524948691 xz final 0.04747199157430755101 yz final -0.0081143285666661936484 remap Changing box ... triclinic box = (-6.1069276 -7.5751532 -11.484516) to (6.1069276 7.5751532 11.484516) with tilt (0.030601945 0.047460132 -0.0081123015) triclinic box = (-6.1069276 -7.577046 -11.484516) to (6.1069276 7.577046 11.484516) with tilt (0.030601945 0.047460132 -0.0081123015) triclinic box = (-6.1069276 -7.577046 -11.487386) to (6.1069276 7.577046 11.487386) with tilt (0.030601945 0.047460132 -0.0081123015) triclinic box = (-6.1069276 -7.577046 -11.487386) to (6.1069276 7.577046 11.487386) with tilt (0.030609592 0.047460132 -0.0081123015) triclinic box = (-6.1069276 -7.577046 -11.487386) to (6.1069276 7.577046 11.487386) with tilt (0.030609592 0.047471992 -0.0081123015) triclinic box = (-6.1069276 -7.577046 -11.487386) to (6.1069276 7.577046 11.487386) with tilt (0.030609592 0.047471992 -0.0081143286) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437876 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002060181 estimated relative force accuracy = 6.204174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.044663721 -2.7430394 -683.39591 -3387.8845 -2256.566 184.36828 231.05386 -39.925591 -63.255991 -674.45933 -3343.582 -2227.0575 181.95734 228.03243 -39.403495 Loop time of 7.11e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167096 ave 167096 max 167096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167096 Ave neighs/atom = 474.70455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 7.5789388869406693061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 7.5789388869406693061 z final -11.490255423841748694 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 7.5789388869406693061 z final -11.490255423841748694 11.490255423841748694 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 7.5789388869406693061 z final -11.490255423841748694 11.490255423841748694 xy final 0.030617238451474862448 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 7.5789388869406693061 z final -11.490255423841748694 11.490255423841748694 xy final 0.030617238451474862448 xz final 0.047483850677873452872 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1084532369550830211 6.1084532369550830211 y final -7.5789388869406693061 7.5789388869406693061 z final -11.490255423841748694 11.490255423841748694 xy final 0.030617238451474862448 xz final 0.047483850677873452872 yz final -0.0081163556285114742128 remap Changing box ... triclinic box = (-6.1084532 -7.577046 -11.487386) to (6.1084532 7.577046 11.487386) with tilt (0.030609592 0.047471992 -0.0081143286) triclinic box = (-6.1084532 -7.5789389 -11.487386) to (6.1084532 7.5789389 11.487386) with tilt (0.030609592 0.047471992 -0.0081143286) triclinic box = (-6.1084532 -7.5789389 -11.490255) to (6.1084532 7.5789389 11.490255) with tilt (0.030609592 0.047471992 -0.0081143286) triclinic box = (-6.1084532 -7.5789389 -11.490255) to (6.1084532 7.5789389 11.490255) with tilt (0.030617238 0.047471992 -0.0081143286) triclinic box = (-6.1084532 -7.5789389 -11.490255) to (6.1084532 7.5789389 11.490255) with tilt (0.030617238 0.047483851 -0.0081143286) triclinic box = (-6.1084532 -7.5789389 -11.490255) to (6.1084532 7.5789389 11.490255) with tilt (0.030617238 0.047483851 -0.0081163556) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436657 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002061562 estimated relative force accuracy = 6.2083328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.059713197 -2.7430225 -1736.9351 -4322.5684 -3277.241 196.76798 233.55197 -48.887368 -63.255603 -1714.2217 -4266.0434 -3234.3854 194.19489 230.49787 -48.248081 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166988 ave 166988 max 166988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166988 Ave neighs/atom = 474.39773 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 7.5808317288205246953 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 7.5808317288205246953 z final -11.49312511800354919 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 7.5808317288205246953 z final -11.49312511800354919 11.49312511800354919 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 7.5808317288205246953 z final -11.49312511800354919 11.49312511800354919 xy final 0.030624885114424783145 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 7.5808317288205246953 z final -11.49312511800354919 11.49312511800354919 xy final 0.030624885114424783145 xz final 0.047495709781439354735 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1099788246766006949 6.1099788246766006949 y final -7.5808317288205246953 7.5808317288205246953 z final -11.49312511800354919 11.49312511800354919 xy final 0.030624885114424783145 xz final 0.047495709781439354735 yz final -0.0081183826903567582467 remap Changing box ... triclinic box = (-6.1099788 -7.5789389 -11.490255) to (6.1099788 7.5789389 11.490255) with tilt (0.030617238 0.047483851 -0.0081163556) triclinic box = (-6.1099788 -7.5808317 -11.490255) to (6.1099788 7.5808317 11.490255) with tilt (0.030617238 0.047483851 -0.0081163556) triclinic box = (-6.1099788 -7.5808317 -11.493125) to (6.1099788 7.5808317 11.493125) with tilt (0.030617238 0.047483851 -0.0081163556) triclinic box = (-6.1099788 -7.5808317 -11.493125) to (6.1099788 7.5808317 11.493125) with tilt (0.030624885 0.047483851 -0.0081163556) triclinic box = (-6.1099788 -7.5808317 -11.493125) to (6.1099788 7.5808317 11.493125) with tilt (0.030624885 0.04749571 -0.0081163556) triclinic box = (-6.1099788 -7.5808317 -11.493125) to (6.1099788 7.5808317 11.493125) with tilt (0.030624885 0.04749571 -0.0081183827) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29435438 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020629438 estimated relative force accuracy = 6.2124941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.074761342 -2.7430001 -2788.024 -5255.1005 -4295.8106 209.2461 235.90488 -57.843352 -63.255085 -2751.5658 -5186.381 -4239.6354 206.50984 232.82002 -57.08695 Loop time of 6.32e-07 on 1 procs for 0 steps with 352 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166874 ave 166874 max 166874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166874 Ave neighs/atom = 474.07386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 7.5827245707003809727 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 7.5827245707003809727 z final -11.495994812165347909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 7.5827245707003809727 z final -11.495994812165347909 11.495994812165347909 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 7.5827245707003809727 z final -11.495994812165347909 11.495994812165347909 xy final 0.030632531777374703841 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 7.5827245707003809727 z final -11.495994812165347909 11.495994812165347909 xy final 0.030632531777374703841 xz final 0.047507568885005263537 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.111504412398119257 6.111504412398119257 y final -7.5827245707003809727 7.5827245707003809727 z final -11.495994812165347909 11.495994812165347909 xy final 0.030632531777374703841 xz final 0.047507568885005263537 yz final -0.0081204097522020405459 remap Changing box ... triclinic box = (-6.1115044 -7.5808317 -11.493125) to (6.1115044 7.5808317 11.493125) with tilt (0.030624885 0.04749571 -0.0081183827) triclinic box = (-6.1115044 -7.5827246 -11.493125) to (6.1115044 7.5827246 11.493125) with tilt (0.030624885 0.04749571 -0.0081183827) triclinic box = (-6.1115044 -7.5827246 -11.495995) to (6.1115044 7.5827246 11.495995) with tilt (0.030624885 0.04749571 -0.0081183827) triclinic box = (-6.1115044 -7.5827246 -11.495995) to (6.1115044 7.5827246 11.495995) with tilt (0.030632532 0.04749571 -0.0081183827) triclinic box = (-6.1115044 -7.5827246 -11.495995) to (6.1115044 7.5827246 11.495995) with tilt (0.030632532 0.047507569 -0.0081183827) triclinic box = (-6.1115044 -7.5827246 -11.495995) to (6.1115044 7.5827246 11.495995) with tilt (0.030632532 0.047507569 -0.0081204098) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2943422 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020643265 estimated relative force accuracy = 6.216658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.089808968 -2.7429694 -3836.181 -6184.79 -5311.3733 221.59926 238.40238 -66.721768 -63.254377 -3786.0163 -6103.9131 -5241.9178 218.70147 235.28485 -65.849266 Loop time of 6.52e-07 on 1 procs for 0 steps with 352 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166790 ave 166790 max 166790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166790 Ave neighs/atom = 473.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 7.5846174125802354737 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 7.5846174125802354737 z final -11.498864506327144852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 7.5846174125802354737 z final -11.498864506327144852 11.498864506327144852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 7.5846174125802354737 z final -11.498864506327144852 11.498864506327144852 xy final 0.030640178440324617598 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 7.5846174125802354737 z final -11.498864506327144852 11.498864506327144852 xy final 0.030640178440324617598 xz final 0.047519427988571158461 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1130300001196351545 6.1130300001196351545 y final -7.5846174125802354737 7.5846174125802354737 z final -11.498864506327144852 11.498864506327144852 xy final 0.030640178440324617598 xz final 0.047519427988571158461 yz final -0.008122436814047322845 remap Changing box ... triclinic box = (-6.11303 -7.5827246 -11.495995) to (6.11303 7.5827246 11.495995) with tilt (0.030632532 0.047507569 -0.0081204098) triclinic box = (-6.11303 -7.5846174 -11.495995) to (6.11303 7.5846174 11.495995) with tilt (0.030632532 0.047507569 -0.0081204098) triclinic box = (-6.11303 -7.5846174 -11.498865) to (6.11303 7.5846174 11.498865) with tilt (0.030632532 0.047507569 -0.0081204098) triclinic box = (-6.11303 -7.5846174 -11.498865) to (6.11303 7.5846174 11.498865) with tilt (0.030640178 0.047507569 -0.0081204098) triclinic box = (-6.11303 -7.5846174 -11.498865) to (6.11303 7.5846174 11.498865) with tilt (0.030640178 0.047519428 -0.0081204098) triclinic box = (-6.11303 -7.5846174 -11.498865) to (6.11303 7.5846174 11.498865) with tilt (0.030640178 0.047519428 -0.0081224368) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29433001 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.000206571 estimated relative force accuracy = 6.2208244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.10485613 -2.7429359 -4882.4639 -7112.4405 -6326.1297 233.79205 241.00158 -75.928934 -63.253605 -4818.6173 -7019.433 -6243.4046 230.73482 237.85007 -74.936032 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166676 ave 166676 max 166676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166676 Ave neighs/atom = 473.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 7.5865102544600908629 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 7.5865102544600908629 z final -11.501734200488945348 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 7.5865102544600908629 z final -11.501734200488945348 11.501734200488945348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 7.5865102544600908629 z final -11.501734200488945348 11.501734200488945348 xy final 0.030647825103274541764 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 7.5865102544600908629 z final -11.501734200488945348 11.501734200488945348 xy final 0.030647825103274541764 xz final 0.047531287092137067263 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1145555878411528283 6.1145555878411528283 y final -7.5865102544600908629 7.5865102544600908629 z final -11.501734200488945348 11.501734200488945348 xy final 0.030647825103274541764 xz final 0.047531287092137067263 yz final -0.0081244638758926051442 remap Changing box ... triclinic box = (-6.1145556 -7.5846174 -11.498865) to (6.1145556 7.5846174 11.498865) with tilt (0.030640178 0.047519428 -0.0081224368) triclinic box = (-6.1145556 -7.5865103 -11.498865) to (6.1145556 7.5865103 11.498865) with tilt (0.030640178 0.047519428 -0.0081224368) triclinic box = (-6.1145556 -7.5865103 -11.501734) to (6.1145556 7.5865103 11.501734) with tilt (0.030640178 0.047519428 -0.0081224368) triclinic box = (-6.1145556 -7.5865103 -11.501734) to (6.1145556 7.5865103 11.501734) with tilt (0.030647825 0.047519428 -0.0081224368) triclinic box = (-6.1145556 -7.5865103 -11.501734) to (6.1145556 7.5865103 11.501734) with tilt (0.030647825 0.047531287 -0.0081224368) triclinic box = (-6.1145556 -7.5865103 -11.501734) to (6.1145556 7.5865103 11.501734) with tilt (0.030647825 0.047531287 -0.0081244639) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29431783 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020670944 estimated relative force accuracy = 6.2249934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.11989186 -2.7428945 -5926.1235 -8037.9161 -7337.3111 246.15391 243.78787 -85.057284 -63.252651 -5848.6292 -7932.8065 -7241.363 242.93502 240.59992 -83.945013 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166534 ave 166534 max 166534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166534 Ave neighs/atom = 473.10795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 7.5884030963399471403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 7.5884030963399471403 z final -11.504603894650744067 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 7.5884030963399471403 z final -11.504603894650744067 11.504603894650744067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 7.5884030963399471403 z final -11.504603894650744067 11.504603894650744067 xy final 0.03065547176622446246 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 7.5884030963399471403 z final -11.504603894650744067 11.504603894650744067 xy final 0.03065547176622446246 xz final 0.047543146195702969126 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1160811755626705022 6.1160811755626705022 y final -7.5884030963399471403 7.5884030963399471403 z final -11.504603894650744067 11.504603894650744067 xy final 0.03065547176622446246 xz final 0.047543146195702969126 yz final -0.008126490937737889178 remap Changing box ... triclinic box = (-6.1160812 -7.5865103 -11.501734) to (6.1160812 7.5865103 11.501734) with tilt (0.030647825 0.047531287 -0.0081244639) triclinic box = (-6.1160812 -7.5884031 -11.501734) to (6.1160812 7.5884031 11.501734) with tilt (0.030647825 0.047531287 -0.0081244639) triclinic box = (-6.1160812 -7.5884031 -11.504604) to (6.1160812 7.5884031 11.504604) with tilt (0.030647825 0.047531287 -0.0081244639) triclinic box = (-6.1160812 -7.5884031 -11.504604) to (6.1160812 7.5884031 11.504604) with tilt (0.030655472 0.047531287 -0.0081244639) triclinic box = (-6.1160812 -7.5884031 -11.504604) to (6.1160812 7.5884031 11.504604) with tilt (0.030655472 0.047543146 -0.0081244639) triclinic box = (-6.1160812 -7.5884031 -11.504604) to (6.1160812 7.5884031 11.504604) with tilt (0.030655472 0.047543146 -0.0081264909) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29430565 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020684796 estimated relative force accuracy = 6.229165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.1349523 -2.7428494 -6967.1205 -8961.2275 -8348.0435 258.63604 246.52194 -93.873811 -63.251609 -6876.0134 -8844.0439 -8238.8784 255.25393 243.29824 -92.646248 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166394 ave 166394 max 166394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166394 Ave neighs/atom = 472.71023 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 7.5902959382198016414 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 7.5902959382198016414 z final -11.50747358881254101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 7.5902959382198016414 z final -11.50747358881254101 11.50747358881254101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 7.5902959382198016414 z final -11.50747358881254101 11.50747358881254101 xy final 0.030663118429174376217 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 7.5902959382198016414 z final -11.50747358881254101 11.50747358881254101 xy final 0.030663118429174376217 xz final 0.04755500529926886405 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1176067632841872879 6.1176067632841872879 y final -7.5902959382198016414 7.5902959382198016414 z final -11.50747358881254101 11.50747358881254101 xy final 0.030663118429174376217 xz final 0.04755500529926886405 yz final -0.0081285179995831697425 remap Changing box ... triclinic box = (-6.1176068 -7.5884031 -11.504604) to (6.1176068 7.5884031 11.504604) with tilt (0.030655472 0.047543146 -0.0081264909) triclinic box = (-6.1176068 -7.5902959 -11.504604) to (6.1176068 7.5902959 11.504604) with tilt (0.030655472 0.047543146 -0.0081264909) triclinic box = (-6.1176068 -7.5902959 -11.507474) to (6.1176068 7.5902959 11.507474) with tilt (0.030655472 0.047543146 -0.0081264909) triclinic box = (-6.1176068 -7.5902959 -11.507474) to (6.1176068 7.5902959 11.507474) with tilt (0.030663118 0.047543146 -0.0081264909) triclinic box = (-6.1176068 -7.5902959 -11.507474) to (6.1176068 7.5902959 11.507474) with tilt (0.030663118 0.047555005 -0.0081264909) triclinic box = (-6.1176068 -7.5902959 -11.507474) to (6.1176068 7.5902959 11.507474) with tilt (0.030663118 0.047555005 -0.008128518) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29429346 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020698657 estimated relative force accuracy = 6.2333391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.14999718 -2.7427989 -8006.1574 -9882.6547 -9356.1581 270.98695 248.98856 -102.76911 -63.250445 -7901.463 -9753.4219 -9233.8101 267.44332 245.7326 -101.42523 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166280 ave 166280 max 166280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166280 Ave neighs/atom = 472.38636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 7.5921887800996570306 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 7.5921887800996570306 z final -11.510343282974341506 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 7.5921887800996570306 z final -11.510343282974341506 11.510343282974341506 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 7.5921887800996570306 z final -11.510343282974341506 11.510343282974341506 xy final 0.030670765092124296913 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 7.5921887800996570306 z final -11.510343282974341506 11.510343282974341506 xy final 0.030670765092124296913 xz final 0.047566864402834772851 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1191323510057049617 6.1191323510057049617 y final -7.5921887800996570306 7.5921887800996570306 z final -11.510343282974341506 11.510343282974341506 xy final 0.030670765092124296913 xz final 0.047566864402834772851 yz final -0.0081305450614284537764 remap Changing box ... triclinic box = (-6.1191324 -7.5902959 -11.507474) to (6.1191324 7.5902959 11.507474) with tilt (0.030663118 0.047555005 -0.008128518) triclinic box = (-6.1191324 -7.5921888 -11.507474) to (6.1191324 7.5921888 11.507474) with tilt (0.030663118 0.047555005 -0.008128518) triclinic box = (-6.1191324 -7.5921888 -11.510343) to (6.1191324 7.5921888 11.510343) with tilt (0.030663118 0.047555005 -0.008128518) triclinic box = (-6.1191324 -7.5921888 -11.510343) to (6.1191324 7.5921888 11.510343) with tilt (0.030670765 0.047555005 -0.008128518) triclinic box = (-6.1191324 -7.5921888 -11.510343) to (6.1191324 7.5921888 11.510343) with tilt (0.030670765 0.047566864 -0.008128518) triclinic box = (-6.1191324 -7.5921888 -11.510343) to (6.1191324 7.5921888 11.510343) with tilt (0.030670765 0.047566864 -0.0081305451) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29428128 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020712526 estimated relative force accuracy = 6.2375158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.16504123 -2.7427433 -9042.8987 -10801.554 -10362.89 283.1705 251.42009 -111.66609 -63.249163 -8924.6471 -10660.305 -10227.377 279.46756 248.13234 -110.20587 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166146 ave 166146 max 166146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166146 Ave neighs/atom = 472.00568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 7.5940816219795115316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 7.5940816219795115316 z final -11.513212977136138448 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 7.5940816219795115316 z final -11.513212977136138448 11.513212977136138448 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 7.5940816219795115316 z final -11.513212977136138448 11.513212977136138448 xy final 0.030678411755074210671 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 7.5940816219795115316 z final -11.513212977136138448 11.513212977136138448 xy final 0.030678411755074210671 xz final 0.047578723506400667775 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1206579387272217474 6.1206579387272217474 y final -7.5940816219795115316 7.5940816219795115316 z final -11.513212977136138448 11.513212977136138448 xy final 0.030678411755074210671 xz final 0.047578723506400667775 yz final -0.0081325721232737343408 remap Changing box ... triclinic box = (-6.1206579 -7.5921888 -11.510343) to (6.1206579 7.5921888 11.510343) with tilt (0.030670765 0.047566864 -0.0081305451) triclinic box = (-6.1206579 -7.5940816 -11.510343) to (6.1206579 7.5940816 11.510343) with tilt (0.030670765 0.047566864 -0.0081305451) triclinic box = (-6.1206579 -7.5940816 -11.513213) to (6.1206579 7.5940816 11.513213) with tilt (0.030670765 0.047566864 -0.0081305451) triclinic box = (-6.1206579 -7.5940816 -11.513213) to (6.1206579 7.5940816 11.513213) with tilt (0.030678412 0.047566864 -0.0081305451) triclinic box = (-6.1206579 -7.5940816 -11.513213) to (6.1206579 7.5940816 11.513213) with tilt (0.030678412 0.047578724 -0.0081305451) triclinic box = (-6.1206579 -7.5940816 -11.513213) to (6.1206579 7.5940816 11.513213) with tilt (0.030678412 0.047578724 -0.0081325721) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2942691 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020726404 estimated relative force accuracy = 6.241695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.18008264 -2.7426798 -10077.028 -11718.009 -11366.172 295.53758 253.6043 -120.31547 -63.247699 -9945.2533 -11564.776 -11217.539 291.67292 250.28799 -118.74213 Loop time of 6.92e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166016 ave 166016 max 166016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166016 Ave neighs/atom = 471.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 7.595974463859367809 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 7.595974463859367809 z final -11.516082671297937168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 7.595974463859367809 z final -11.516082671297937168 11.516082671297937168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 7.595974463859367809 z final -11.516082671297937168 11.516082671297937168 xy final 0.030686058418024134836 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 7.595974463859367809 z final -11.516082671297937168 11.516082671297937168 xy final 0.030686058418024134836 xz final 0.047590582609966576577 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1221835264487394213 6.1221835264487394213 y final -7.595974463859367809 7.595974463859367809 z final -11.516082671297937168 11.516082671297937168 xy final 0.030686058418024134836 xz final 0.047590582609966576577 yz final -0.0081345991851190183747 remap Changing box ... triclinic box = (-6.1221835 -7.5940816 -11.513213) to (6.1221835 7.5940816 11.513213) with tilt (0.030678412 0.047578724 -0.0081325721) triclinic box = (-6.1221835 -7.5959745 -11.513213) to (6.1221835 7.5959745 11.513213) with tilt (0.030678412 0.047578724 -0.0081325721) triclinic box = (-6.1221835 -7.5959745 -11.516083) to (6.1221835 7.5959745 11.516083) with tilt (0.030678412 0.047578724 -0.0081325721) triclinic box = (-6.1221835 -7.5959745 -11.516083) to (6.1221835 7.5959745 11.516083) with tilt (0.030686058 0.047578724 -0.0081325721) triclinic box = (-6.1221835 -7.5959745 -11.516083) to (6.1221835 7.5959745 11.516083) with tilt (0.030686058 0.047590583 -0.0081325721) triclinic box = (-6.1221835 -7.5959745 -11.516083) to (6.1221835 7.5959745 11.516083) with tilt (0.030686058 0.047590583 -0.0081345992) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29425692 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002074029 estimated relative force accuracy = 6.2458768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.19512485 -2.7426125 -11108.882 -12632.512 -12368.551 307.87611 255.9723 -129.04738 -63.246147 -10963.614 -12467.32 -12206.811 303.85009 252.62501 -127.35986 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165890 ave 165890 max 165890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165890 Ave neighs/atom = 471.27841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 7.5978673057392231982 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 7.5978673057392231982 z final -11.518952365459737663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 7.5978673057392231982 z final -11.518952365459737663 11.518952365459737663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 7.5978673057392231982 z final -11.518952365459737663 11.518952365459737663 xy final 0.030693705080974055532 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 7.5978673057392231982 z final -11.518952365459737663 11.518952365459737663 xy final 0.030693705080974055532 xz final 0.047602441713532485379 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1237091141702570951 6.1237091141702570951 y final -7.5978673057392231982 7.5978673057392231982 z final -11.518952365459737663 11.518952365459737663 xy final 0.030693705080974055532 xz final 0.047602441713532485379 yz final -0.0081366262469643024086 remap Changing box ... triclinic box = (-6.1237091 -7.5959745 -11.516083) to (6.1237091 7.5959745 11.516083) with tilt (0.030686058 0.047590583 -0.0081345992) triclinic box = (-6.1237091 -7.5978673 -11.516083) to (6.1237091 7.5978673 11.516083) with tilt (0.030686058 0.047590583 -0.0081345992) triclinic box = (-6.1237091 -7.5978673 -11.518952) to (6.1237091 7.5978673 11.518952) with tilt (0.030686058 0.047590583 -0.0081345992) triclinic box = (-6.1237091 -7.5978673 -11.518952) to (6.1237091 7.5978673 11.518952) with tilt (0.030693705 0.047590583 -0.0081345992) triclinic box = (-6.1237091 -7.5978673 -11.518952) to (6.1237091 7.5978673 11.518952) with tilt (0.030693705 0.047602442 -0.0081345992) triclinic box = (-6.1237091 -7.5978673 -11.518952) to (6.1237091 7.5978673 11.518952) with tilt (0.030693705 0.047602442 -0.0081366262) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29424474 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020754185 estimated relative force accuracy = 6.2500612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.21016696 -2.7425386 -12138.231 -13544.419 -13368.619 320.05568 258.26094 -137.80436 -63.244444 -11979.503 -13367.302 -13193.801 315.87039 254.88373 -136.00233 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165790 ave 165790 max 165790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165790 Ave neighs/atom = 470.99432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 7.5997601476190776992 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 7.5997601476190776992 z final -11.521822059621534606 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 7.5997601476190776992 z final -11.521822059621534606 11.521822059621534606 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 7.5997601476190776992 z final -11.521822059621534606 11.521822059621534606 xy final 0.03070135174392396929 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 7.5997601476190776992 z final -11.521822059621534606 11.521822059621534606 xy final 0.03070135174392396929 xz final 0.047614300817098380303 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1252347018917729926 6.1252347018917729926 y final -7.5997601476190776992 7.5997601476190776992 z final -11.521822059621534606 11.521822059621534606 xy final 0.03070135174392396929 xz final 0.047614300817098380303 yz final -0.008138653308809582973 remap Changing box ... triclinic box = (-6.1252347 -7.5978673 -11.518952) to (6.1252347 7.5978673 11.518952) with tilt (0.030693705 0.047602442 -0.0081366262) triclinic box = (-6.1252347 -7.5997601 -11.518952) to (6.1252347 7.5997601 11.518952) with tilt (0.030693705 0.047602442 -0.0081366262) triclinic box = (-6.1252347 -7.5997601 -11.521822) to (6.1252347 7.5997601 11.521822) with tilt (0.030693705 0.047602442 -0.0081366262) triclinic box = (-6.1252347 -7.5997601 -11.521822) to (6.1252347 7.5997601 11.521822) with tilt (0.030701352 0.047602442 -0.0081366262) triclinic box = (-6.1252347 -7.5997601 -11.521822) to (6.1252347 7.5997601 11.521822) with tilt (0.030701352 0.047614301 -0.0081366262) triclinic box = (-6.1252347 -7.5997601 -11.521822) to (6.1252347 7.5997601 11.521822) with tilt (0.030701352 0.047614301 -0.0081386533) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29423256 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020768088 estimated relative force accuracy = 6.2542481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.22520764 -2.7424602 -13165.369 -14454.624 -14366.778 332.42844 260.87054 -146.56794 -63.242635 -12993.209 -14265.605 -14178.908 328.08136 257.45921 -144.65131 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165682 ave 165682 max 165682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165682 Ave neighs/atom = 470.6875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 7.6016529894989339766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 7.6016529894989339766 z final -11.524691753783333326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 7.6016529894989339766 z final -11.524691753783333326 11.524691753783333326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 7.6016529894989339766 z final -11.524691753783333326 11.524691753783333326 xy final 0.030708998406873889986 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 7.6016529894989339766 z final -11.524691753783333326 11.524691753783333326 xy final 0.030708998406873889986 xz final 0.047626159920664282166 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1267602896132906665 6.1267602896132906665 y final -7.6016529894989339766 7.6016529894989339766 z final -11.524691753783333326 11.524691753783333326 xy final 0.030708998406873889986 xz final 0.047626159920664282166 yz final -0.0081406803706548670069 remap Changing box ... triclinic box = (-6.1267603 -7.5997601 -11.521822) to (6.1267603 7.5997601 11.521822) with tilt (0.030701352 0.047614301 -0.0081386533) triclinic box = (-6.1267603 -7.601653 -11.521822) to (6.1267603 7.601653 11.521822) with tilt (0.030701352 0.047614301 -0.0081386533) triclinic box = (-6.1267603 -7.601653 -11.524692) to (6.1267603 7.601653 11.524692) with tilt (0.030701352 0.047614301 -0.0081386533) triclinic box = (-6.1267603 -7.601653 -11.524692) to (6.1267603 7.601653 11.524692) with tilt (0.030708998 0.047614301 -0.0081386533) triclinic box = (-6.1267603 -7.601653 -11.524692) to (6.1267603 7.601653 11.524692) with tilt (0.030708998 0.04762616 -0.0081386533) triclinic box = (-6.1267603 -7.601653 -11.524692) to (6.1267603 7.601653 11.524692) with tilt (0.030708998 0.04762616 -0.0081406804) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29422038 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020782 estimated relative force accuracy = 6.2584376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.24024699 -2.7423754 -14190.081 -15362.284 -15362.775 344.89806 263.22749 -155.58043 -63.240679 -14004.521 -15161.396 -15161.88 340.38792 259.78533 -153.54595 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165568 ave 165568 max 165568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165568 Ave neighs/atom = 470.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 7.6035458313787893658 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 7.6035458313787893658 z final -11.527561447945133821 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 7.6035458313787893658 z final -11.527561447945133821 11.527561447945133821 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 7.6035458313787893658 z final -11.527561447945133821 11.527561447945133821 xy final 0.030716645069823810682 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 7.6035458313787893658 z final -11.527561447945133821 11.527561447945133821 xy final 0.030716645069823810682 xz final 0.047638019024230190968 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1282858773348092285 6.1282858773348092285 y final -7.6035458313787893658 7.6035458313787893658 z final -11.527561447945133821 11.527561447945133821 xy final 0.030716645069823810682 xz final 0.047638019024230190968 yz final -0.008142707432500149306 remap Changing box ... triclinic box = (-6.1282859 -7.601653 -11.524692) to (6.1282859 7.601653 11.524692) with tilt (0.030708998 0.04762616 -0.0081406804) triclinic box = (-6.1282859 -7.6035458 -11.524692) to (6.1282859 7.6035458 11.524692) with tilt (0.030708998 0.04762616 -0.0081406804) triclinic box = (-6.1282859 -7.6035458 -11.527561) to (6.1282859 7.6035458 11.527561) with tilt (0.030708998 0.04762616 -0.0081406804) triclinic box = (-6.1282859 -7.6035458 -11.527561) to (6.1282859 7.6035458 11.527561) with tilt (0.030716645 0.04762616 -0.0081406804) triclinic box = (-6.1282859 -7.6035458 -11.527561) to (6.1282859 7.6035458 11.527561) with tilt (0.030716645 0.047638019 -0.0081406804) triclinic box = (-6.1282859 -7.6035458 -11.527561) to (6.1282859 7.6035458 11.527561) with tilt (0.030716645 0.047638019 -0.0081427074) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2942082 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002079592 estimated relative force accuracy = 6.2626297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.25528779 -2.7422859 -15212.622 -16267.928 -16357.101 357.27767 265.579 -164.40451 -63.238615 -15013.691 -16055.197 -16143.204 352.60565 262.10609 -162.25463 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165448 ave 165448 max 165448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165448 Ave neighs/atom = 470.02273 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 7.6054386732586438669 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 7.6054386732586438669 z final -11.530431142106930764 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 7.6054386732586438669 z final -11.530431142106930764 11.530431142106930764 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 7.6054386732586438669 z final -11.530431142106930764 11.530431142106930764 xy final 0.030724291732773727909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 7.6054386732586438669 z final -11.530431142106930764 11.530431142106930764 xy final 0.030724291732773727909 xz final 0.047649878127796085892 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.129811465056325126 6.129811465056325126 y final -7.6054386732586438669 7.6054386732586438669 z final -11.530431142106930764 11.530431142106930764 xy final 0.030724291732773727909 xz final 0.047649878127796085892 yz final -0.0081447344943454316052 remap Changing box ... triclinic box = (-6.1298115 -7.6035458 -11.527561) to (6.1298115 7.6035458 11.527561) with tilt (0.030716645 0.047638019 -0.0081427074) triclinic box = (-6.1298115 -7.6054387 -11.527561) to (6.1298115 7.6054387 11.527561) with tilt (0.030716645 0.047638019 -0.0081427074) triclinic box = (-6.1298115 -7.6054387 -11.530431) to (6.1298115 7.6054387 11.530431) with tilt (0.030716645 0.047638019 -0.0081427074) triclinic box = (-6.1298115 -7.6054387 -11.530431) to (6.1298115 7.6054387 11.530431) with tilt (0.030724292 0.047638019 -0.0081427074) triclinic box = (-6.1298115 -7.6054387 -11.530431) to (6.1298115 7.6054387 11.530431) with tilt (0.030724292 0.047649878 -0.0081427074) triclinic box = (-6.1298115 -7.6054387 -11.530431) to (6.1298115 7.6054387 11.530431) with tilt (0.030724292 0.047649878 -0.0081447345) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29419603 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020809849 estimated relative force accuracy = 6.2668243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.27032649 -2.742191 -16232.843 -17171.743 -17349.198 369.83246 267.90358 -173.40469 -63.236428 -16020.57 -16947.192 -17122.327 364.99626 264.40028 -171.13712 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 337.8% 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 | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165346 ave 165346 max 165346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165346 Ave neighs/atom = 469.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 7.6073315151385001442 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 7.6073315151385001442 z final -11.533300836268729483 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 7.6073315151385001442 z final -11.533300836268729483 11.533300836268729483 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 7.6073315151385001442 z final -11.533300836268729483 11.533300836268729483 xy final 0.030731938395723648605 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 7.6073315151385001442 z final -11.533300836268729483 11.533300836268729483 xy final 0.030731938395723648605 xz final 0.047661737231361994693 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1313370527778427999 6.1313370527778427999 y final -7.6073315151385001442 7.6073315151385001442 z final -11.533300836268729483 11.533300836268729483 xy final 0.030731938395723648605 xz final 0.047661737231361994693 yz final -0.0081467615561907139043 remap Changing box ... triclinic box = (-6.1313371 -7.6054387 -11.530431) to (6.1313371 7.6054387 11.530431) with tilt (0.030724292 0.047649878 -0.0081447345) triclinic box = (-6.1313371 -7.6073315 -11.530431) to (6.1313371 7.6073315 11.530431) with tilt (0.030724292 0.047649878 -0.0081447345) triclinic box = (-6.1313371 -7.6073315 -11.533301) to (6.1313371 7.6073315 11.533301) with tilt (0.030724292 0.047649878 -0.0081447345) triclinic box = (-6.1313371 -7.6073315 -11.533301) to (6.1313371 7.6073315 11.533301) with tilt (0.030731938 0.047649878 -0.0081447345) triclinic box = (-6.1313371 -7.6073315 -11.533301) to (6.1313371 7.6073315 11.533301) with tilt (0.030731938 0.047661737 -0.0081447345) triclinic box = (-6.1313371 -7.6073315 -11.533301) to (6.1313371 7.6073315 11.533301) with tilt (0.030731938 0.047661737 -0.0081467616) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29418385 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020823787 estimated relative force accuracy = 6.2710215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.28536225 -2.7420901 -17250.856 -18073.098 -18339.092 382.21735 270.41251 -182.13916 -63.2341 -17025.271 -17836.761 -18099.276 377.21919 266.8764 -179.75738 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165216 ave 165216 max 165216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165216 Ave neighs/atom = 469.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 7.6092243570183537571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 7.6092243570183537571 z final -11.536170530430526426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 7.6092243570183537571 z final -11.536170530430526426 11.536170530430526426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 7.6092243570183537571 z final -11.536170530430526426 11.536170530430526426 xy final 0.030739585058673562362 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 7.6092243570183537571 z final -11.536170530430526426 11.536170530430526426 xy final 0.030739585058673562362 xz final 0.047673596334927889617 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1328626404993595855 6.1328626404993595855 y final -7.6092243570183537571 7.6092243570183537571 z final -11.536170530430526426 11.536170530430526426 xy final 0.030739585058673562362 xz final 0.047673596334927889617 yz final -0.0081487886180359962035 remap Changing box ... triclinic box = (-6.1328626 -7.6073315 -11.533301) to (6.1328626 7.6073315 11.533301) with tilt (0.030731938 0.047661737 -0.0081467616) triclinic box = (-6.1328626 -7.6092244 -11.533301) to (6.1328626 7.6092244 11.533301) with tilt (0.030731938 0.047661737 -0.0081467616) triclinic box = (-6.1328626 -7.6092244 -11.536171) to (6.1328626 7.6092244 11.536171) with tilt (0.030731938 0.047661737 -0.0081467616) triclinic box = (-6.1328626 -7.6092244 -11.536171) to (6.1328626 7.6092244 11.536171) with tilt (0.030739585 0.047661737 -0.0081467616) triclinic box = (-6.1328626 -7.6092244 -11.536171) to (6.1328626 7.6092244 11.536171) with tilt (0.030739585 0.047673596 -0.0081467616) triclinic box = (-6.1328626 -7.6092244 -11.536171) to (6.1328626 7.6092244 11.536171) with tilt (0.030739585 0.047673596 -0.0081487886) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29417168 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020837732 estimated relative force accuracy = 6.2752212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0.30040005 -2.7419836 -18266.191 -18972.641 -19327.041 394.59109 273.06768 -190.76582 -63.231644 -18027.329 -18724.541 -19074.307 389.43113 269.49684 -188.27122 Loop time of 6.02e-07 on 1 procs for 0 steps with 352 atoms 332.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165102 ave 165102 max 165102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165102 Ave neighs/atom = 469.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 95.535979295468976602 found at scale 1.0002500000000000835 at step number 1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 $(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 -6.1038764737905326641 6.1038764737905326641 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 -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 $(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 -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 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 -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 $(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 -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 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 -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final 0.030594298462625110768 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final 0.030594298462625110768 xz final 0.047448273367175754223 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1038764737905326641 6.1038764737905326641 y final -7.5732603613011049148 7.5732603613011049148 z final -11.481646341356354313 11.481646341356354313 xy final 0.030594298462625110768 xz final 0.047448273367175754223 yz final -0.0081102744429756290501 remap Changing box ... triclinic box = (-6.1038765 -7.6092244 -11.536171) to (6.1038765 7.6092244 11.536171) with tilt (0.030739585 0.047673596 -0.0081487886) triclinic box = (-6.1038765 -7.5732604 -11.536171) to (6.1038765 7.5732604 11.536171) with tilt (0.030739585 0.047673596 -0.0081487886) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030739585 0.047673596 -0.0081487886) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030594298 0.047673596 -0.0081487886) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030594298 0.047448273 -0.0081487886) triclinic box = (-6.1038765 -7.5732604 -11.481646) to (6.1038765 7.5732604 11.481646) with tilt (0.030594298 0.047448273 -0.0081102744) # 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) = 0.29440313 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020574216 estimated relative force accuracy = 6.1958641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2912 0 -2.7430572 1429.7733 -1512.0423 -208.13651 158.85595 226.55991 -21.694272 -63.256403 1411.0765 -1492.2697 -205.41477 156.77863 223.59725 -21.410582 2920 0 -2.7430647 398.87298 -431.28859 -60.327897 94.69832 196.34301 -11.263497 -63.256576 393.65703 -425.64874 -59.539005 93.459975 193.77549 -11.116207 Loop time of 0.221775 on 1 procs for 8 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2564027155777 -63.2565761477039 -63.2565761477039 Force two-norm initial, final = 128.26826 36.949615 Force max component initial, final = 92.442387 26.403832 Final line search alpha, max atom move = 1.8492817e-09 4.8828125e-08 Iterations, force evaluations = 8 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091813 | 0.091813 | 0.091813 | 0.0 | 41.40 Bond | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.63 Kspace | 0.045972 | 0.045972 | 0.045972 | 0.0 | 20.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066536 | 0.00066536 | 0.00066536 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5232e-05 | 4.5232e-05 | 4.5232e-05 | 0.0 | 0.02 Other | | 0.08188 | | | 36.92 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167350 ave 167350 max 167350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167350 Ave neighs/atom = 475.42614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440283 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020575906 estimated relative force accuracy = 6.1963731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2920 0.031954163 -2.7430647 398.2522 -431.8638 -60.825954 94.451115 196.47919 -11.126395 -63.256576 393.04436 -426.21643 -60.030549 93.216003 193.90988 -10.980898 2980 0.0026591068 -2.7430703 1769.8226 -659.07391 467.17714 132.42508 220.04033 -10.585468 -63.256705 1746.6791 -650.45538 461.06799 130.69339 217.16292 -10.447045 Loop time of 0.309877 on 1 procs for 60 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2565761484039 -63.2567044519142 -63.2567053789935 Force two-norm initial, final = 9.3314706 0.2303451 Force max component initial, final = 0.73688052 0.061320459 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 60 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20532 | 0.20532 | 0.20532 | 0.0 | 66.26 Bond | 0.0026935 | 0.0026935 | 0.0026935 | 0.0 | 0.87 Kspace | 0.099822 | 0.099822 | 0.099822 | 0.0 | 32.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005852 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167364 ave 167364 max 167364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167364 Ave neighs/atom = 475.46591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 11 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.1068201170984677262 variable xhi_orig string $(xhi) variable xhi_orig string 6.1068201170984677262 variable ylo_orig string $(ylo) variable ylo_orig string -7.5693553989273105742 variable yhi_orig string $(yhi) variable yhi_orig string 7.5693553989273105742 variable zlo_orig string $(zlo) variable zlo_orig string -11.480819788767940182 variable zhi_orig string $(zhi) variable zhi_orig string 11.480819788767940182 variable xy_orig string $(xy) variable xy_orig string 0.031267874826611558037 variable xz_orig string $(xz) variable xz_orig string 0.048186016658989812289 variable yz_orig string $(yz) variable yz_orig string -0.0081982112436493007751 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 -6.0762860165129755075 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 7.531508621932673897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 7.531508621932673897 z final -11.423415689824100383 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 7.531508621932673897 z final -11.423415689824100383 11.423415689824100383 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 7.531508621932673897 z final -11.423415689824100383 11.423415689824100383 xy final 0.031111535452478501773 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 7.531508621932673897 z final -11.423415689824100383 11.423415689824100383 xy final 0.031111535452478501773 xz final 0.04794508657569486465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0762860165129755075 6.0762860165129755075 y final -7.531508621932673897 7.531508621932673897 z final -11.423415689824100383 11.423415689824100383 xy final 0.031111535452478501773 xz final 0.04794508657569486465 yz final -0.0081572201874310548003 remap Changing box ... triclinic box = (-6.076286 -7.5693554 -11.48082) to (6.076286 7.5693554 11.48082) with tilt (0.031267875 0.048186017 -0.0081982112) triclinic box = (-6.076286 -7.5315086 -11.48082) to (6.076286 7.5315086 11.48082) with tilt (0.031267875 0.048186017 -0.0081982112) triclinic box = (-6.076286 -7.5315086 -11.423416) to (6.076286 7.5315086 11.423416) with tilt (0.031267875 0.048186017 -0.0081982112) triclinic box = (-6.076286 -7.5315086 -11.423416) to (6.076286 7.5315086 11.423416) with tilt (0.031111535 0.048186017 -0.0081982112) triclinic box = (-6.076286 -7.5315086 -11.423416) to (6.076286 7.5315086 11.423416) with tilt (0.031111535 0.047945087 -0.0081982112) triclinic box = (-6.076286 -7.5315086 -11.423416) to (6.076286 7.5315086 11.423416) with tilt (0.031111535 0.047945087 -0.0081572202) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29464679 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020301746 estimated relative force accuracy = 6.1138104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.30145403 -2.7419164 23467.802 18605.325 21449.671 -121.2936 171.37323 172.92851 -63.230095 23160.92 18362.029 21169.18 -119.70748 169.13223 170.66717 Loop time of 7.92e-07 on 1 procs for 0 steps with 352 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169910 ave 169910 max 169910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169910 Ave neighs/atom = 482.69886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20897.376072587034287 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 -6.0778127215422497187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 7.5334009607824059529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 7.5334009607824059529 z final -11.426285894771291751 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 7.5334009607824059529 z final -11.426285894771291751 11.426285894771291751 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 7.5334009607824059529 z final -11.426285894771291751 11.426285894771291751 xy final 0.031119352421185152158 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 7.5334009607824059529 z final -11.426285894771291751 11.426285894771291751 xy final 0.031119352421185152158 xz final 0.047957133079859610991 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0778127215422497187 6.0778127215422497187 y final -7.5334009607824059529 7.5334009607824059529 z final -11.426285894771291751 11.426285894771291751 xy final 0.031119352421185152158 xz final 0.047957133079859610991 yz final -0.0081592697402419669256 remap Changing box ... triclinic box = (-6.0778127 -7.5315086 -11.423416) to (6.0778127 7.5315086 11.423416) with tilt (0.031111535 0.047945087 -0.0081572202) triclinic box = (-6.0778127 -7.533401 -11.423416) to (6.0778127 7.533401 11.423416) with tilt (0.031111535 0.047945087 -0.0081572202) triclinic box = (-6.0778127 -7.533401 -11.426286) to (6.0778127 7.533401 11.426286) with tilt (0.031111535 0.047945087 -0.0081572202) triclinic box = (-6.0778127 -7.533401 -11.426286) to (6.0778127 7.533401 11.426286) with tilt (0.031119352 0.047945087 -0.0081572202) triclinic box = (-6.0778127 -7.533401 -11.426286) to (6.0778127 7.533401 11.426286) with tilt (0.031119352 0.047957133 -0.0081572202) triclinic box = (-6.0778127 -7.533401 -11.426286) to (6.0778127 7.533401 11.426286) with tilt (0.031119352 0.047957133 -0.0081592697) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29463459 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020315373 estimated relative force accuracy = 6.1179142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.28640251 -2.742031 22358.309 17619.002 20378.043 -108.46876 173.84174 163.63184 -63.232739 22065.935 17388.603 20111.565 -107.05034 171.56845 161.49207 Loop time of 7.61e-07 on 1 procs for 0 steps with 352 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169792 ave 169792 max 169792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169792 Ave neighs/atom = 482.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19855.36784358080331 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 -6.0793394265715248181 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 7.5352932996321380088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 7.5352932996321380088 z final -11.429156099718484896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 7.5352932996321380088 z final -11.429156099718484896 11.429156099718484896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 7.5352932996321380088 z final -11.429156099718484896 11.429156099718484896 xy final 0.031127169389891806012 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 7.5352932996321380088 z final -11.429156099718484896 11.429156099718484896 xy final 0.031127169389891806012 xz final 0.047969179584024357332 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0793394265715248181 6.0793394265715248181 y final -7.5352932996321380088 7.5352932996321380088 z final -11.429156099718484896 11.429156099718484896 xy final 0.031127169389891806012 xz final 0.047969179584024357332 yz final -0.0081613192930528790509 remap Changing box ... triclinic box = (-6.0793394 -7.533401 -11.426286) to (6.0793394 7.533401 11.426286) with tilt (0.031119352 0.047957133 -0.0081592697) triclinic box = (-6.0793394 -7.5352933 -11.426286) to (6.0793394 7.5352933 11.426286) with tilt (0.031119352 0.047957133 -0.0081592697) triclinic box = (-6.0793394 -7.5352933 -11.429156) to (6.0793394 7.5352933 11.429156) with tilt (0.031119352 0.047957133 -0.0081592697) triclinic box = (-6.0793394 -7.5352933 -11.429156) to (6.0793394 7.5352933 11.429156) with tilt (0.031127169 0.047957133 -0.0081592697) triclinic box = (-6.0793394 -7.5352933 -11.429156) to (6.0793394 7.5352933 11.429156) with tilt (0.031127169 0.04796918 -0.0081592697) triclinic box = (-6.0793394 -7.5352933 -11.429156) to (6.0793394 7.5352933 11.429156) with tilt (0.031127169 0.04796918 -0.0081613193) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462239 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020329009 estimated relative force accuracy = 6.1220205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.2713512 -2.7421362 21251.91 16636.954 19309.392 -95.389568 176.36529 154.31931 -63.235163 20974.005 16419.397 19056.888 -94.142184 174.05901 152.30132 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169674 ave 169674 max 169674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169674 Ave neighs/atom = 482.02841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18816.763087803785311 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 -6.0808661316007990294 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 7.5371856384818700647 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 7.5371856384818700647 z final -11.432026304665676264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 7.5371856384818700647 z final -11.432026304665676264 11.432026304665676264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 7.5371856384818700647 z final -11.432026304665676264 11.432026304665676264 xy final 0.031134986358598459866 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 7.5371856384818700647 z final -11.432026304665676264 11.432026304665676264 xy final 0.031134986358598459866 xz final 0.047981226088189103673 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0808661316007990294 6.0808661316007990294 y final -7.5371856384818700647 7.5371856384818700647 z final -11.432026304665676264 11.432026304665676264 xy final 0.031134986358598459866 xz final 0.047981226088189103673 yz final -0.0081633688458637911761 remap Changing box ... triclinic box = (-6.0808661 -7.5352933 -11.429156) to (6.0808661 7.5352933 11.429156) with tilt (0.031127169 0.04796918 -0.0081613193) triclinic box = (-6.0808661 -7.5371856 -11.429156) to (6.0808661 7.5371856 11.429156) with tilt (0.031127169 0.04796918 -0.0081613193) triclinic box = (-6.0808661 -7.5371856 -11.432026) to (6.0808661 7.5371856 11.432026) with tilt (0.031127169 0.04796918 -0.0081613193) triclinic box = (-6.0808661 -7.5371856 -11.432026) to (6.0808661 7.5371856 11.432026) with tilt (0.031134986 0.04796918 -0.0081613193) triclinic box = (-6.0808661 -7.5371856 -11.432026) to (6.0808661 7.5371856 11.432026) with tilt (0.031134986 0.047981226 -0.0081613193) triclinic box = (-6.0808661 -7.5371856 -11.432026) to (6.0808661 7.5371856 11.432026) with tilt (0.031134986 0.047981226 -0.0081633688) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461018 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020342653 estimated relative force accuracy = 6.1261295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.25630091 -2.742235 20148.032 15657.677 18243.158 -82.73183 178.73091 145.065 -63.237442 19884.561 15452.926 18004.598 -81.649968 176.39369 143.16802 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169570 ave 169570 max 169570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169570 Ave neighs/atom = 481.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17780.694935247800458 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 -6.0823928366300741288 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 7.5390779773316012324 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 7.5390779773316012324 z final -11.434896509612867632 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 7.5390779773316012324 z final -11.434896509612867632 11.434896509612867632 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 7.5390779773316012324 z final -11.434896509612867632 11.434896509612867632 xy final 0.03114280332730511025 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 7.5390779773316012324 z final -11.434896509612867632 11.434896509612867632 xy final 0.03114280332730511025 xz final 0.047993272592353850015 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0823928366300741288 6.0823928366300741288 y final -7.5390779773316012324 7.5390779773316012324 z final -11.434896509612867632 11.434896509612867632 xy final 0.03114280332730511025 xz final 0.047993272592353850015 yz final -0.0081654183986747033014 remap Changing box ... triclinic box = (-6.0823928 -7.5371856 -11.432026) to (6.0823928 7.5371856 11.432026) with tilt (0.031134986 0.047981226 -0.0081633688) triclinic box = (-6.0823928 -7.539078 -11.432026) to (6.0823928 7.539078 11.432026) with tilt (0.031134986 0.047981226 -0.0081633688) triclinic box = (-6.0823928 -7.539078 -11.434897) to (6.0823928 7.539078 11.434897) with tilt (0.031134986 0.047981226 -0.0081633688) triclinic box = (-6.0823928 -7.539078 -11.434897) to (6.0823928 7.539078 11.434897) with tilt (0.031142803 0.047981226 -0.0081633688) triclinic box = (-6.0823928 -7.539078 -11.434897) to (6.0823928 7.539078 11.434897) with tilt (0.031142803 0.047993273 -0.0081633688) triclinic box = (-6.0823928 -7.539078 -11.434897) to (6.0823928 7.539078 11.434897) with tilt (0.031142803 0.047993273 -0.0081654184) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459798 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020356306 estimated relative force accuracy = 6.130241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.24125104 -2.7423309 19046.525 14679.241 17178.783 -69.899112 181.07293 136.01783 -63.239653 18797.459 14487.284 16954.141 -68.98506 178.70509 134.23916 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169458 ave 169458 max 169458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169458 Ave neighs/atom = 481.41477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16746.294473387501057 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 -6.0839195416593483401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 7.5409703161813332883 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 7.5409703161813332883 z final -11.437766714560060777 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 7.5409703161813332883 z final -11.437766714560060777 11.437766714560060777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 7.5409703161813332883 z final -11.437766714560060777 11.437766714560060777 xy final 0.031150620296011764104 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 7.5409703161813332883 z final -11.437766714560060777 11.437766714560060777 xy final 0.031150620296011764104 xz final 0.048005319096518596356 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0839195416593483401 6.0839195416593483401 y final -7.5409703161813332883 7.5409703161813332883 z final -11.437766714560060777 11.437766714560060777 xy final 0.031150620296011764104 xz final 0.048005319096518596356 yz final -0.0081674679514856154267 remap Changing box ... triclinic box = (-6.0839195 -7.539078 -11.434897) to (6.0839195 7.539078 11.434897) with tilt (0.031142803 0.047993273 -0.0081654184) triclinic box = (-6.0839195 -7.5409703 -11.434897) to (6.0839195 7.5409703 11.434897) with tilt (0.031142803 0.047993273 -0.0081654184) triclinic box = (-6.0839195 -7.5409703 -11.437767) to (6.0839195 7.5409703 11.437767) with tilt (0.031142803 0.047993273 -0.0081654184) triclinic box = (-6.0839195 -7.5409703 -11.437767) to (6.0839195 7.5409703 11.437767) with tilt (0.03115062 0.047993273 -0.0081654184) triclinic box = (-6.0839195 -7.5409703 -11.437767) to (6.0839195 7.5409703 11.437767) with tilt (0.03115062 0.048005319 -0.0081654184) triclinic box = (-6.0839195 -7.5409703 -11.437767) to (6.0839195 7.5409703 11.437767) with tilt (0.03115062 0.048005319 -0.008167468) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458578 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020369967 estimated relative force accuracy = 6.134355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.22621017 -2.7424188 17947.745 13702.789 16118.659 -57.200453 183.97122 126.52614 -63.24168 17713.047 13523.601 15907.88 -56.452458 181.56548 124.8716 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169332 ave 169332 max 169332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169332 Ave neighs/atom = 481.05682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15714.842718784846511 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 -6.0854462466886234395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 7.5428626550310653442 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 7.5428626550310653442 z final -11.440636919507252145 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 7.5428626550310653442 z final -11.440636919507252145 11.440636919507252145 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 7.5428626550310653442 z final -11.440636919507252145 11.440636919507252145 xy final 0.031158437264718417958 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 7.5428626550310653442 z final -11.440636919507252145 11.440636919507252145 xy final 0.031158437264718417958 xz final 0.048017365600683349636 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0854462466886234395 6.0854462466886234395 y final -7.5428626550310653442 7.5428626550310653442 z final -11.440636919507252145 11.440636919507252145 xy final 0.031158437264718417958 xz final 0.048017365600683349636 yz final -0.0081695175042965292866 remap Changing box ... triclinic box = (-6.0854462 -7.5409703 -11.437767) to (6.0854462 7.5409703 11.437767) with tilt (0.03115062 0.048005319 -0.008167468) triclinic box = (-6.0854462 -7.5428627 -11.437767) to (6.0854462 7.5428627 11.437767) with tilt (0.03115062 0.048005319 -0.008167468) triclinic box = (-6.0854462 -7.5428627 -11.440637) to (6.0854462 7.5428627 11.440637) with tilt (0.03115062 0.048005319 -0.008167468) triclinic box = (-6.0854462 -7.5428627 -11.440637) to (6.0854462 7.5428627 11.440637) with tilt (0.031158437 0.048005319 -0.008167468) triclinic box = (-6.0854462 -7.5428627 -11.440637) to (6.0854462 7.5428627 11.440637) with tilt (0.031158437 0.048017366 -0.008167468) triclinic box = (-6.0854462 -7.5428627 -11.440637) to (6.0854462 7.5428627 11.440637) with tilt (0.031158437 0.048017366 -0.0081695175) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457358 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020383637 estimated relative force accuracy = 6.1384716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.21116141 -2.7425033 16851.348 12728.763 15059.219 -44.477987 186.44769 117.20677 -63.243629 16630.988 12562.312 14862.294 -43.89636 184.00956 115.67409 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169192 ave 169192 max 169192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169192 Ave neighs/atom = 480.65909 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14685.19790817154535 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 -6.0869729517178976508 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 7.5447549938807974002 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 7.5447549938807974002 z final -11.44350712445444529 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 7.5447549938807974002 z final -11.44350712445444529 11.44350712445444529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 7.5447549938807974002 z final -11.44350712445444529 11.44350712445444529 xy final 0.031166254233425071812 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 7.5447549938807974002 z final -11.44350712445444529 11.44350712445444529 xy final 0.031166254233425071812 xz final 0.048029412104848095977 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0869729517178976508 6.0869729517178976508 y final -7.5447549938807974002 7.5447549938807974002 z final -11.44350712445444529 11.44350712445444529 xy final 0.031166254233425071812 xz final 0.048029412104848095977 yz final -0.0081715670571074414119 remap Changing box ... triclinic box = (-6.086973 -7.5428627 -11.440637) to (6.086973 7.5428627 11.440637) with tilt (0.031158437 0.048017366 -0.0081695175) triclinic box = (-6.086973 -7.544755 -11.440637) to (6.086973 7.544755 11.440637) with tilt (0.031158437 0.048017366 -0.0081695175) triclinic box = (-6.086973 -7.544755 -11.443507) to (6.086973 7.544755 11.443507) with tilt (0.031158437 0.048017366 -0.0081695175) triclinic box = (-6.086973 -7.544755 -11.443507) to (6.086973 7.544755 11.443507) with tilt (0.031166254 0.048017366 -0.0081695175) triclinic box = (-6.086973 -7.544755 -11.443507) to (6.086973 7.544755 11.443507) with tilt (0.031166254 0.048029412 -0.0081695175) triclinic box = (-6.086973 -7.544755 -11.443507) to (6.086973 7.544755 11.443507) with tilt (0.031166254 0.048029412 -0.0081715671) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456138 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020397315 estimated relative force accuracy = 6.1425908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.19611478 -2.7425812 15757.766 11757.265 14002.21 -31.830467 188.65738 108.00334 -63.245426 15551.706 11603.518 13819.107 -31.414229 186.19035 106.591 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169050 ave 169050 max 169050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169050 Ave neighs/atom = 480.25568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13658.110142494306274 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 -6.0884996567471727502 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 7.5466473327305285679 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 7.5466473327305285679 z final -11.446377329401636658 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 7.5466473327305285679 z final -11.446377329401636658 11.446377329401636658 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 7.5466473327305285679 z final -11.446377329401636658 11.446377329401636658 xy final 0.031174071202131722197 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 7.5466473327305285679 z final -11.446377329401636658 11.446377329401636658 xy final 0.031174071202131722197 xz final 0.048041458609012842318 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0884996567471727502 6.0884996567471727502 y final -7.5466473327305285679 7.5466473327305285679 z final -11.446377329401636658 11.446377329401636658 xy final 0.031174071202131722197 xz final 0.048041458609012842318 yz final -0.0081736166099183535372 remap Changing box ... triclinic box = (-6.0884997 -7.544755 -11.443507) to (6.0884997 7.544755 11.443507) with tilt (0.031166254 0.048029412 -0.0081715671) triclinic box = (-6.0884997 -7.5466473 -11.443507) to (6.0884997 7.5466473 11.443507) with tilt (0.031166254 0.048029412 -0.0081715671) triclinic box = (-6.0884997 -7.5466473 -11.446377) to (6.0884997 7.5466473 11.446377) with tilt (0.031166254 0.048029412 -0.0081715671) triclinic box = (-6.0884997 -7.5466473 -11.446377) to (6.0884997 7.5466473 11.446377) with tilt (0.031174071 0.048029412 -0.0081715671) triclinic box = (-6.0884997 -7.5466473 -11.446377) to (6.0884997 7.5466473 11.446377) with tilt (0.031174071 0.048041459 -0.0081715671) triclinic box = (-6.0884997 -7.5466473 -11.446377) to (6.0884997 7.5466473 11.446377) with tilt (0.031174071 0.048041459 -0.0081736166) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454918 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020411002 estimated relative force accuracy = 6.1467125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.18106795 -2.7426542 14666.625 10787.897 12947.235 -19.1384 191.36781 98.774446 -63.247108 14474.834 10646.827 12777.928 -18.888132 188.86534 97.482799 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 atoms 605.1% 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 | | 6.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168910 ave 168910 max 168910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168910 Ave neighs/atom = 479.85795 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12633.196102139001596 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 -6.0900263617764469615 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 7.5485396715802606238 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 7.5485396715802606238 z final -11.449247534348828026 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 7.5485396715802606238 z final -11.449247534348828026 11.449247534348828026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 7.5485396715802606238 z final -11.449247534348828026 11.449247534348828026 xy final 0.031181888170838376051 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 7.5485396715802606238 z final -11.449247534348828026 11.449247534348828026 xy final 0.031181888170838376051 xz final 0.048053505113177588659 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0900263617764469615 6.0900263617764469615 y final -7.5485396715802606238 7.5485396715802606238 z final -11.449247534348828026 11.449247534348828026 xy final 0.031181888170838376051 xz final 0.048053505113177588659 yz final -0.0081756661627292656624 remap Changing box ... triclinic box = (-6.0900264 -7.5466473 -11.446377) to (6.0900264 7.5466473 11.446377) with tilt (0.031174071 0.048041459 -0.0081736166) triclinic box = (-6.0900264 -7.5485397 -11.446377) to (6.0900264 7.5485397 11.446377) with tilt (0.031174071 0.048041459 -0.0081736166) triclinic box = (-6.0900264 -7.5485397 -11.449248) to (6.0900264 7.5485397 11.449248) with tilt (0.031174071 0.048041459 -0.0081736166) triclinic box = (-6.0900264 -7.5485397 -11.449248) to (6.0900264 7.5485397 11.449248) with tilt (0.031181888 0.048041459 -0.0081736166) triclinic box = (-6.0900264 -7.5485397 -11.449248) to (6.0900264 7.5485397 11.449248) with tilt (0.031181888 0.048053505 -0.0081736166) triclinic box = (-6.0900264 -7.5485397 -11.449248) to (6.0900264 7.5485397 11.449248) with tilt (0.031181888 0.048053505 -0.0081756662) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453698 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020424697 estimated relative force accuracy = 6.1508368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.16602201 -2.7427212 13577.958 9820.9788 11894.515 -6.4792598 193.64788 89.511183 -63.248654 13400.403 9692.5525 11738.974 -6.3945322 191.1156 88.340669 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168774 ave 168774 max 168774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168774 Ave neighs/atom = 479.47159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11610.643175324375989 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 -6.0915530668057220609 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 7.5504320104299926797 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 7.5504320104299926797 z final -11.452117739296021171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 7.5504320104299926797 z final -11.452117739296021171 11.452117739296021171 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 7.5504320104299926797 z final -11.452117739296021171 11.452117739296021171 xy final 0.031189705139545029905 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 7.5504320104299926797 z final -11.452117739296021171 11.452117739296021171 xy final 0.031189705139545029905 xz final 0.048065551617342341939 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0915530668057220609 6.0915530668057220609 y final -7.5504320104299926797 7.5504320104299926797 z final -11.452117739296021171 11.452117739296021171 xy final 0.031189705139545029905 xz final 0.048065551617342341939 yz final -0.0081777157155401777877 remap Changing box ... triclinic box = (-6.0915531 -7.5485397 -11.449248) to (6.0915531 7.5485397 11.449248) with tilt (0.031181888 0.048053505 -0.0081756662) triclinic box = (-6.0915531 -7.550432 -11.449248) to (6.0915531 7.550432 11.449248) with tilt (0.031181888 0.048053505 -0.0081756662) triclinic box = (-6.0915531 -7.550432 -11.452118) to (6.0915531 7.550432 11.452118) with tilt (0.031181888 0.048053505 -0.0081756662) triclinic box = (-6.0915531 -7.550432 -11.452118) to (6.0915531 7.550432 11.452118) with tilt (0.031189705 0.048053505 -0.0081756662) triclinic box = (-6.0915531 -7.550432 -11.452118) to (6.0915531 7.550432 11.452118) with tilt (0.031189705 0.048065552 -0.0081756662) triclinic box = (-6.0915531 -7.550432 -11.452118) to (6.0915531 7.550432 11.452118) with tilt (0.031189705 0.048065552 -0.0081777157) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452478 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020438401 estimated relative force accuracy = 6.1549637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.15097732 -2.7427814 12491.931 8856.8453 10844.515 6.1712507 196.01608 80.171343 -63.250043 12328.577 8741.0267 10702.704 6.0905509 193.45283 79.122964 Loop time of 5.41e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168670 ave 168670 max 168670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168670 Ave neighs/atom = 479.17614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10590.769284668671389 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 -6.0930797718349962722 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 7.5523243492797247356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 7.5523243492797247356 z final -11.454987944243212539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 7.5523243492797247356 z final -11.454987944243212539 11.454987944243212539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 7.5523243492797247356 z final -11.454987944243212539 11.454987944243212539 xy final 0.031197522108251683759 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 7.5523243492797247356 z final -11.454987944243212539 11.454987944243212539 xy final 0.031197522108251683759 xz final 0.04807759812150708828 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0930797718349962722 6.0930797718349962722 y final -7.5523243492797247356 7.5523243492797247356 z final -11.454987944243212539 11.454987944243212539 xy final 0.031197522108251683759 xz final 0.04807759812150708828 yz final -0.008179765268351089913 remap Changing box ... triclinic box = (-6.0930798 -7.550432 -11.452118) to (6.0930798 7.550432 11.452118) with tilt (0.031189705 0.048065552 -0.0081777157) triclinic box = (-6.0930798 -7.5523243 -11.452118) to (6.0930798 7.5523243 11.452118) with tilt (0.031189705 0.048065552 -0.0081777157) triclinic box = (-6.0930798 -7.5523243 -11.454988) to (6.0930798 7.5523243 11.454988) with tilt (0.031189705 0.048065552 -0.0081777157) triclinic box = (-6.0930798 -7.5523243 -11.454988) to (6.0930798 7.5523243 11.454988) with tilt (0.031197522 0.048065552 -0.0081777157) triclinic box = (-6.0930798 -7.5523243 -11.454988) to (6.0930798 7.5523243 11.454988) with tilt (0.031197522 0.048077598 -0.0081777157) triclinic box = (-6.0930798 -7.5523243 -11.454988) to (6.0930798 7.5523243 11.454988) with tilt (0.031197522 0.048077598 -0.0081797653) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451258 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020452113 estimated relative force accuracy = 6.1590931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.13593172 -2.742836 11408.334 7894.613 9797.1921 18.809308 198.43834 71.145482 -63.251301 11259.15 7791.3772 9669.0768 18.563344 195.84341 70.215132 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168538 ave 168538 max 168538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168538 Ave neighs/atom = 478.80114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9573.201387322449591 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 -6.0946064768642704834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 7.5542166881294559033 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 7.5542166881294559033 z final -11.457858149190403907 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 7.5542166881294559033 z final -11.457858149190403907 11.457858149190403907 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 7.5542166881294559033 z final -11.457858149190403907 11.457858149190403907 xy final 0.031205339076958334144 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 7.5542166881294559033 z final -11.457858149190403907 11.457858149190403907 xy final 0.031205339076958334144 xz final 0.048089644625671834621 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0946064768642704834 6.0946064768642704834 y final -7.5542166881294559033 7.5542166881294559033 z final -11.457858149190403907 11.457858149190403907 xy final 0.031205339076958334144 xz final 0.048089644625671834621 yz final -0.0081818148211620020382 remap Changing box ... triclinic box = (-6.0946065 -7.5523243 -11.454988) to (6.0946065 7.5523243 11.454988) with tilt (0.031197522 0.048077598 -0.0081797653) triclinic box = (-6.0946065 -7.5542167 -11.454988) to (6.0946065 7.5542167 11.454988) with tilt (0.031197522 0.048077598 -0.0081797653) triclinic box = (-6.0946065 -7.5542167 -11.457858) to (6.0946065 7.5542167 11.457858) with tilt (0.031197522 0.048077598 -0.0081797653) triclinic box = (-6.0946065 -7.5542167 -11.457858) to (6.0946065 7.5542167 11.457858) with tilt (0.031205339 0.048077598 -0.0081797653) triclinic box = (-6.0946065 -7.5542167 -11.457858) to (6.0946065 7.5542167 11.457858) with tilt (0.031205339 0.048089645 -0.0081797653) triclinic box = (-6.0946065 -7.5542167 -11.457858) to (6.0946065 7.5542167 11.457858) with tilt (0.031205339 0.048089645 -0.0081818148) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450039 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020465834 estimated relative force accuracy = 6.1632251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.12088827 -2.7428851 10327.369 6934.7516 8751.6645 31.417716 200.93896 61.916559 -63.252434 10192.321 6844.0677 8637.2213 31.006875 198.31134 61.106893 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168404 ave 168404 max 168404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168404 Ave neighs/atom = 478.42045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8557.8698799665708066 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 -6.0961331818935455829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 7.5561090269791879592 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 7.5561090269791879592 z final -11.460728354137595275 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 7.5561090269791879592 z final -11.460728354137595275 11.460728354137595275 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 7.5561090269791879592 z final -11.460728354137595275 11.460728354137595275 xy final 0.031213156045664987998 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 7.5561090269791879592 z final -11.460728354137595275 11.460728354137595275 xy final 0.031213156045664987998 xz final 0.048101691129836580962 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0961331818935455829 6.0961331818935455829 y final -7.5561090269791879592 7.5561090269791879592 z final -11.460728354137595275 11.460728354137595275 xy final 0.031213156045664987998 xz final 0.048101691129836580962 yz final -0.0081838643739729141635 remap Changing box ... triclinic box = (-6.0961332 -7.5542167 -11.457858) to (6.0961332 7.5542167 11.457858) with tilt (0.031205339 0.048089645 -0.0081818148) triclinic box = (-6.0961332 -7.556109 -11.457858) to (6.0961332 7.556109 11.457858) with tilt (0.031205339 0.048089645 -0.0081818148) triclinic box = (-6.0961332 -7.556109 -11.460728) to (6.0961332 7.556109 11.460728) with tilt (0.031205339 0.048089645 -0.0081818148) triclinic box = (-6.0961332 -7.556109 -11.460728) to (6.0961332 7.556109 11.460728) with tilt (0.031213156 0.048089645 -0.0081818148) triclinic box = (-6.0961332 -7.556109 -11.460728) to (6.0961332 7.556109 11.460728) with tilt (0.031213156 0.048101691 -0.0081818148) triclinic box = (-6.0961332 -7.556109 -11.460728) to (6.0961332 7.556109 11.460728) with tilt (0.031213156 0.048101691 -0.0081838644) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448819 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020479563 estimated relative force accuracy = 6.1673596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.10584552 -2.7429289 9248.7964 5977.3058 7708.1429 43.985811 203.11743 52.888089 -63.253443 9127.8524 5899.1422 7607.3455 43.41062 200.46132 52.196485 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168314 ave 168314 max 168314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168314 Ave neighs/atom = 478.16477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7544.7800188860228445 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 -6.0976598869228206823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 7.5580013658289200151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 7.5580013658289200151 z final -11.46359855908478842 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 7.5580013658289200151 z final -11.46359855908478842 11.46359855908478842 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 7.5580013658289200151 z final -11.46359855908478842 11.46359855908478842 xy final 0.031220973014371641852 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 7.5580013658289200151 z final -11.46359855908478842 11.46359855908478842 xy final 0.031220973014371641852 xz final 0.048113737634001327304 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0976598869228206823 6.0976598869228206823 y final -7.5580013658289200151 7.5580013658289200151 z final -11.46359855908478842 11.46359855908478842 xy final 0.031220973014371641852 xz final 0.048113737634001327304 yz final -0.0081859139267838280235 remap Changing box ... triclinic box = (-6.0976599 -7.556109 -11.460728) to (6.0976599 7.556109 11.460728) with tilt (0.031213156 0.048101691 -0.0081838644) triclinic box = (-6.0976599 -7.5580014 -11.460728) to (6.0976599 7.5580014 11.460728) with tilt (0.031213156 0.048101691 -0.0081838644) triclinic box = (-6.0976599 -7.5580014 -11.463599) to (6.0976599 7.5580014 11.463599) with tilt (0.031213156 0.048101691 -0.0081838644) triclinic box = (-6.0976599 -7.5580014 -11.463599) to (6.0976599 7.5580014 11.463599) with tilt (0.031220973 0.048101691 -0.0081838644) triclinic box = (-6.0976599 -7.5580014 -11.463599) to (6.0976599 7.5580014 11.463599) with tilt (0.031220973 0.048113738 -0.0081838644) triclinic box = (-6.0976599 -7.5580014 -11.463599) to (6.0976599 7.5580014 11.463599) with tilt (0.031220973 0.048113738 -0.0081859139) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447599 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020493301 estimated relative force accuracy = 6.1714967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.090803616 -2.7429665 8172.8009 5022.2322 6667.0824 56.639948 205.54164 43.83077 -63.254311 8065.9274 4956.5578 6579.8988 55.899282 202.85383 43.257606 Loop time of 1.002e-06 on 1 procs for 0 steps with 352 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168188 ave 168188 max 168188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168188 Ave neighs/atom = 477.80682 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6534.127990245267938 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 -6.0991865919520948935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 7.559893704678652071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 7.559893704678652071 z final -11.466468764031979788 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 7.559893704678652071 z final -11.466468764031979788 11.466468764031979788 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 7.559893704678652071 z final -11.466468764031979788 11.466468764031979788 xy final 0.031228789983078295706 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 7.559893704678652071 z final -11.466468764031979788 11.466468764031979788 xy final 0.031228789983078295706 xz final 0.048125784138166073645 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0991865919520948935 6.0991865919520948935 y final -7.559893704678652071 7.559893704678652071 z final -11.466468764031979788 11.466468764031979788 xy final 0.031228789983078295706 xz final 0.048125784138166073645 yz final -0.0081879634795947401488 remap Changing box ... triclinic box = (-6.0991866 -7.5580014 -11.463599) to (6.0991866 7.5580014 11.463599) with tilt (0.031220973 0.048113738 -0.0081859139) triclinic box = (-6.0991866 -7.5598937 -11.463599) to (6.0991866 7.5598937 11.463599) with tilt (0.031220973 0.048113738 -0.0081859139) triclinic box = (-6.0991866 -7.5598937 -11.466469) to (6.0991866 7.5598937 11.466469) with tilt (0.031220973 0.048113738 -0.0081859139) triclinic box = (-6.0991866 -7.5598937 -11.466469) to (6.0991866 7.5598937 11.466469) with tilt (0.03122879 0.048113738 -0.0081859139) triclinic box = (-6.0991866 -7.5598937 -11.466469) to (6.0991866 7.5598937 11.466469) with tilt (0.03122879 0.048125784 -0.0081859139) triclinic box = (-6.0991866 -7.5598937 -11.466469) to (6.0991866 7.5598937 11.466469) with tilt (0.03122879 0.048125784 -0.0081879635) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944638 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020507047 estimated relative force accuracy = 6.1756364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.075751322 -2.7429976 7099.3526 4069.4103 5628.9295 69.14725 207.9121 34.847308 -63.255027 7006.5163 4016.1957 5555.3215 68.24303 205.19329 34.391619 Loop time of 5.9e-07 on 1 procs for 0 steps with 352 atoms 339.0% 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 | | 5.9e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 477.32386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5526.0111609629493614 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 -6.1007132969813691048 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 7.5617860435283832388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 7.5617860435283832388 z final -11.469338968979172932 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 7.5617860435283832388 z final -11.469338968979172932 11.469338968979172932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 7.5617860435283832388 z final -11.469338968979172932 11.469338968979172932 xy final 0.03123660695178494609 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 7.5617860435283832388 z final -11.469338968979172932 11.469338968979172932 xy final 0.03123660695178494609 xz final 0.048137830642330819986 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1007132969813691048 6.1007132969813691048 y final -7.5617860435283832388 7.5617860435283832388 z final -11.469338968979172932 11.469338968979172932 xy final 0.03123660695178494609 xz final 0.048137830642330819986 yz final -0.008190013032405652274 remap Changing box ... triclinic box = (-6.1007133 -7.5598937 -11.466469) to (6.1007133 7.5598937 11.466469) with tilt (0.03122879 0.048125784 -0.0081879635) triclinic box = (-6.1007133 -7.561786 -11.466469) to (6.1007133 7.561786 11.466469) with tilt (0.03122879 0.048125784 -0.0081879635) triclinic box = (-6.1007133 -7.561786 -11.469339) to (6.1007133 7.561786 11.469339) with tilt (0.03122879 0.048125784 -0.0081879635) triclinic box = (-6.1007133 -7.561786 -11.469339) to (6.1007133 7.561786 11.469339) with tilt (0.031236607 0.048125784 -0.0081879635) triclinic box = (-6.1007133 -7.561786 -11.469339) to (6.1007133 7.561786 11.469339) with tilt (0.031236607 0.048137831 -0.0081879635) triclinic box = (-6.1007133 -7.561786 -11.469339) to (6.1007133 7.561786 11.469339) with tilt (0.031236607 0.048137831 -0.008190013) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2944516 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020520802 estimated relative force accuracy = 6.1797786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.060710547 -2.7430242 6028.5561 3118.9805 4591.6717 81.925205 210.65742 25.848493 -63.255642 5949.7223 3078.1945 4531.6276 80.853891 207.90271 25.510479 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167882 ave 167882 max 167882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167882 Ave neighs/atom = 476.9375 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4519.8481130670952552 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 -6.1022400020106433161 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 7.5636783823781152947 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 7.5636783823781152947 z final -11.472209173926364301 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 7.5636783823781152947 z final -11.472209173926364301 11.472209173926364301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 7.5636783823781152947 z final -11.472209173926364301 11.472209173926364301 xy final 0.031244423920491599944 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 7.5636783823781152947 z final -11.472209173926364301 11.472209173926364301 xy final 0.031244423920491599944 xz final 0.048149877146495566327 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1022400020106433161 6.1022400020106433161 y final -7.5636783823781152947 7.5636783823781152947 z final -11.472209173926364301 11.472209173926364301 xy final 0.031244423920491599944 xz final 0.048149877146495566327 yz final -0.0081920625852165643993 remap Changing box ... triclinic box = (-6.10224 -7.561786 -11.469339) to (6.10224 7.561786 11.469339) with tilt (0.031236607 0.048137831 -0.008190013) triclinic box = (-6.10224 -7.5636784 -11.469339) to (6.10224 7.5636784 11.469339) with tilt (0.031236607 0.048137831 -0.008190013) triclinic box = (-6.10224 -7.5636784 -11.472209) to (6.10224 7.5636784 11.472209) with tilt (0.031236607 0.048137831 -0.008190013) triclinic box = (-6.10224 -7.5636784 -11.472209) to (6.10224 7.5636784 11.472209) with tilt (0.031244424 0.048137831 -0.008190013) triclinic box = (-6.10224 -7.5636784 -11.472209) to (6.10224 7.5636784 11.472209) with tilt (0.031244424 0.048149877 -0.008190013) triclinic box = (-6.10224 -7.5636784 -11.472209) to (6.10224 7.5636784 11.472209) with tilt (0.031244424 0.048149877 -0.0081920626) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29443941 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020534565 estimated relative force accuracy = 6.1839234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.045671122 -2.7430436 4960.1412 2171.0465 3557.8521 94.389946 212.66314 17.065558 -63.256089 4895.2788 2142.6563 3511.327 93.155634 209.8822 16.842396 Loop time of 6.52e-07 on 1 procs for 0 steps with 352 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167744 ave 167744 max 167744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167744 Ave neighs/atom = 476.54545 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3516.4206926962347097 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 -6.1037667070399184155 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 7.5655707212278473506 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 7.5655707212278473506 z final -11.475079378873557445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 7.5655707212278473506 z final -11.475079378873557445 11.475079378873557445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 7.5655707212278473506 z final -11.475079378873557445 11.475079378873557445 xy final 0.031252240889198257268 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 7.5655707212278473506 z final -11.475079378873557445 11.475079378873557445 xy final 0.031252240889198257268 xz final 0.048161923650660319607 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1037667070399184155 6.1037667070399184155 y final -7.5655707212278473506 7.5655707212278473506 z final -11.475079378873557445 11.475079378873557445 xy final 0.031252240889198257268 xz final 0.048161923650660319607 yz final -0.0081941121380274765246 remap Changing box ... triclinic box = (-6.1037667 -7.5636784 -11.472209) to (6.1037667 7.5636784 11.472209) with tilt (0.031244424 0.048149877 -0.0081920626) triclinic box = (-6.1037667 -7.5655707 -11.472209) to (6.1037667 7.5655707 11.472209) with tilt (0.031244424 0.048149877 -0.0081920626) triclinic box = (-6.1037667 -7.5655707 -11.475079) to (6.1037667 7.5655707 11.475079) with tilt (0.031244424 0.048149877 -0.0081920626) triclinic box = (-6.1037667 -7.5655707 -11.475079) to (6.1037667 7.5655707 11.475079) with tilt (0.031252241 0.048149877 -0.0081920626) triclinic box = (-6.1037667 -7.5655707 -11.475079) to (6.1037667 7.5655707 11.475079) with tilt (0.031252241 0.048161924 -0.0081920626) triclinic box = (-6.1037667 -7.5655707 -11.475079) to (6.1037667 7.5655707 11.475079) with tilt (0.031252241 0.048161924 -0.0081941121) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442722 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020548337 estimated relative force accuracy = 6.1880707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.030632337 -2.7430567 3894.7305 1225.4941 2526.0378 107.34704 215.07818 7.5430946 -63.256391 3843.8002 1209.4686 2493.0055 105.94329 212.26566 7.4444556 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167632 ave 167632 max 167632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167632 Ave neighs/atom = 476.22727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2515.4247491683722728 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 -6.1052934120691935149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 7.5674630600775785183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 7.5674630600775785183 z final -11.477949583820748813 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 7.5674630600775785183 z final -11.477949583820748813 11.477949583820748813 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 7.5674630600775785183 z final -11.477949583820748813 11.477949583820748813 xy final 0.031260057857904907652 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 7.5674630600775785183 z final -11.477949583820748813 11.477949583820748813 xy final 0.031260057857904907652 xz final 0.048173970154825065948 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1052934120691935149 6.1052934120691935149 y final -7.5674630600775785183 7.5674630600775785183 z final -11.477949583820748813 11.477949583820748813 xy final 0.031260057857904907652 xz final 0.048173970154825065948 yz final -0.0081961616908383886498 remap Changing box ... triclinic box = (-6.1052934 -7.5655707 -11.475079) to (6.1052934 7.5655707 11.475079) with tilt (0.031252241 0.048161924 -0.0081941121) triclinic box = (-6.1052934 -7.5674631 -11.475079) to (6.1052934 7.5674631 11.475079) with tilt (0.031252241 0.048161924 -0.0081941121) triclinic box = (-6.1052934 -7.5674631 -11.47795) to (6.1052934 7.5674631 11.47795) with tilt (0.031252241 0.048161924 -0.0081941121) triclinic box = (-6.1052934 -7.5674631 -11.47795) to (6.1052934 7.5674631 11.47795) with tilt (0.031260058 0.048161924 -0.0081941121) triclinic box = (-6.1052934 -7.5674631 -11.47795) to (6.1052934 7.5674631 11.47795) with tilt (0.031260058 0.04817397 -0.0081941121) triclinic box = (-6.1052934 -7.5674631 -11.47795) to (6.1052934 7.5674631 11.47795) with tilt (0.031260058 0.04817397 -0.0081961617) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441502 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020562117 estimated relative force accuracy = 6.1922206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.015593242 -2.7430668 2831.0588 282.05281 1495.225 119.91977 217.62 -1.5748231 -63.256624 2794.0378 278.36448 1475.6723 118.35161 214.77424 -1.5542296 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167494 ave 167494 max 167494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167494 Ave neighs/atom = 475.83523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1516.0248645930428211 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 -6.1068201170984677262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 7.5693553989273105742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 7.5693553989273105742 z final -11.480819788767940182 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 7.5693553989273105742 z final -11.480819788767940182 11.480819788767940182 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 7.5693553989273105742 z final -11.480819788767940182 11.480819788767940182 xy final 0.031267874826611558037 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 7.5693553989273105742 z final -11.480819788767940182 11.480819788767940182 xy final 0.031267874826611558037 xz final 0.048186016658989812289 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1068201170984677262 6.1068201170984677262 y final -7.5693553989273105742 7.5693553989273105742 z final -11.480819788767940182 11.480819788767940182 xy final 0.031267874826611558037 xz final 0.048186016658989812289 yz final -0.0081982112436493007751 remap Changing box ... triclinic box = (-6.1068201 -7.5674631 -11.47795) to (6.1068201 7.5674631 11.47795) with tilt (0.031260058 0.04817397 -0.0081961617) triclinic box = (-6.1068201 -7.5693554 -11.47795) to (6.1068201 7.5693554 11.47795) with tilt (0.031260058 0.04817397 -0.0081961617) triclinic box = (-6.1068201 -7.5693554 -11.48082) to (6.1068201 7.5693554 11.48082) with tilt (0.031260058 0.04817397 -0.0081961617) triclinic box = (-6.1068201 -7.5693554 -11.48082) to (6.1068201 7.5693554 11.48082) with tilt (0.031267875 0.04817397 -0.0081961617) triclinic box = (-6.1068201 -7.5693554 -11.48082) to (6.1068201 7.5693554 11.48082) with tilt (0.031267875 0.048186017 -0.0081961617) triclinic box = (-6.1068201 -7.5693554 -11.48082) to (6.1068201 7.5693554 11.48082) with tilt (0.031267875 0.048186017 -0.0081982112) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440283 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020575906 estimated relative force accuracy = 6.1963731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.0026591068 -2.7430703 1769.8226 -659.07391 467.17714 132.42508 220.04033 -10.585468 -63.256705 1746.6791 -650.45538 461.06799 130.69339 217.16292 -10.447045 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167358 ave 167358 max 167358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167358 Ave neighs/atom = 475.44886 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 519.09725375932691804 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 -6.1083468221277428256 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final 0.03127569179531821536 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final 0.03127569179531821536 xz final 0.048198063163154565569 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final 0.03127569179531821536 xz final 0.048198063163154565569 yz final -0.0082002607964602146351 remap Changing box ... triclinic box = (-6.1083468 -7.5693554 -11.48082) to (6.1083468 7.5693554 11.48082) with tilt (0.031267875 0.048186017 -0.0081982112) triclinic box = (-6.1083468 -7.5712477 -11.48082) to (6.1083468 7.5712477 11.48082) with tilt (0.031267875 0.048186017 -0.0081982112) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031267875 0.048186017 -0.0081982112) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031275692 0.048186017 -0.0081982112) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031275692 0.048198063 -0.0081982112) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031275692 0.048198063 -0.0082002608) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439064 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020589704 estimated relative force accuracy = 6.2005281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.014977418 -2.7430667 712.17414 -1597.4441 -559.0828 145.51462 222.20821 -19.771719 -63.256622 702.86123 -1576.5548 -551.77182 143.61176 219.30245 -19.513169 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167222 ave 167222 max 167222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167222 Ave neighs/atom = 475.0625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 475.15512350759496485 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 -6.1098735271570170369 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 7.5731400766267737978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 7.5731400766267737978 z final -11.486560198662322918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 7.5731400766267737978 z final -11.486560198662322918 11.486560198662322918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 7.5731400766267737978 z final -11.486560198662322918 11.486560198662322918 xy final 0.031283508764024858806 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 7.5731400766267737978 z final -11.486560198662322918 11.486560198662322918 xy final 0.031283508764024858806 xz final 0.048210109667319304971 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1098735271570170369 6.1098735271570170369 y final -7.5731400766267737978 7.5731400766267737978 z final -11.486560198662322918 11.486560198662322918 xy final 0.031283508764024858806 xz final 0.048210109667319304971 yz final -0.0082023103492711250256 remap Changing box ... triclinic box = (-6.1098735 -7.5712477 -11.48369) to (6.1098735 7.5712477 11.48369) with tilt (0.031275692 0.048198063 -0.0082002608) triclinic box = (-6.1098735 -7.5731401 -11.48369) to (6.1098735 7.5731401 11.48369) with tilt (0.031275692 0.048198063 -0.0082002608) triclinic box = (-6.1098735 -7.5731401 -11.48656) to (6.1098735 7.5731401 11.48656) with tilt (0.031275692 0.048198063 -0.0082002608) triclinic box = (-6.1098735 -7.5731401 -11.48656) to (6.1098735 7.5731401 11.48656) with tilt (0.031283509 0.048198063 -0.0082002608) triclinic box = (-6.1098735 -7.5731401 -11.48656) to (6.1098735 7.5731401 11.48656) with tilt (0.031283509 0.04821011 -0.0082002608) triclinic box = (-6.1098735 -7.5731401 -11.48656) to (6.1098735 7.5731401 11.48656) with tilt (0.031283509 0.04821011 -0.0082023103) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437845 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020603509 estimated relative force accuracy = 6.2046857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.029589894 -2.7430599 -344.12082 -2534.2503 -1583.4361 157.99592 224.6728 -28.893869 -63.256466 -339.62084 -2501.1106 -1562.7299 155.92985 221.73482 -28.516032 Loop time of 5.71e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167118 ave 167118 max 167118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167118 Ave neighs/atom = 474.76705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 7.5750324154765058537 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 7.5750324154765058537 z final -11.489430403609516063 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 7.5750324154765058537 z final -11.489430403609516063 11.489430403609516063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 7.5750324154765058537 z final -11.489430403609516063 11.489430403609516063 xy final 0.031291325732731516129 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 7.5750324154765058537 z final -11.489430403609516063 11.489430403609516063 xy final 0.031291325732731516129 xz final 0.048222156171484058251 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1114002321862921363 6.1114002321862921363 y final -7.5750324154765058537 7.5750324154765058537 z final -11.489430403609516063 11.489430403609516063 xy final 0.031291325732731516129 xz final 0.048222156171484058251 yz final -0.0082043599020820371509 remap Changing box ... triclinic box = (-6.1114002 -7.5731401 -11.48656) to (6.1114002 7.5731401 11.48656) with tilt (0.031283509 0.04821011 -0.0082023103) triclinic box = (-6.1114002 -7.5750324 -11.48656) to (6.1114002 7.5750324 11.48656) with tilt (0.031283509 0.04821011 -0.0082023103) triclinic box = (-6.1114002 -7.5750324 -11.48943) to (6.1114002 7.5750324 11.48943) with tilt (0.031283509 0.04821011 -0.0082023103) triclinic box = (-6.1114002 -7.5750324 -11.48943) to (6.1114002 7.5750324 11.48943) with tilt (0.031291326 0.04821011 -0.0082023103) triclinic box = (-6.1114002 -7.5750324 -11.48943) to (6.1114002 7.5750324 11.48943) with tilt (0.031291326 0.048222156 -0.0082023103) triclinic box = (-6.1114002 -7.5750324 -11.48943) to (6.1114002 7.5750324 11.48943) with tilt (0.031291326 0.048222156 -0.0082043599) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436626 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020617324 estimated relative force accuracy = 6.2088458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.044552439 -2.7430468 -1398.048 -3468.8278 -2605.0267 170.44826 226.85529 -37.766064 -63.256163 -1379.7661 -3423.4669 -2570.9614 168.21935 223.88876 -37.272207 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167022 ave 167022 max 167022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167022 Ave neighs/atom = 474.49432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 7.5769247543262370215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 7.5769247543262370215 z final -11.492300608556707431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 7.5769247543262370215 z final -11.492300608556707431 11.492300608556707431 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 7.5769247543262370215 z final -11.492300608556707431 11.492300608556707431 xy final 0.031299142701438166514 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 7.5769247543262370215 z final -11.492300608556707431 11.492300608556707431 xy final 0.031299142701438166514 xz final 0.048234202675648797654 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1129269372155654594 6.1129269372155654594 y final -7.5769247543262370215 7.5769247543262370215 z final -11.492300608556707431 11.492300608556707431 xy final 0.031299142701438166514 xz final 0.048234202675648797654 yz final -0.0082064094548929492762 remap Changing box ... triclinic box = (-6.1129269 -7.5750324 -11.48943) to (6.1129269 7.5750324 11.48943) with tilt (0.031291326 0.048222156 -0.0082043599) triclinic box = (-6.1129269 -7.5769248 -11.48943) to (6.1129269 7.5769248 11.48943) with tilt (0.031291326 0.048222156 -0.0082043599) triclinic box = (-6.1129269 -7.5769248 -11.492301) to (6.1129269 7.5769248 11.492301) with tilt (0.031291326 0.048222156 -0.0082043599) triclinic box = (-6.1129269 -7.5769248 -11.492301) to (6.1129269 7.5769248 11.492301) with tilt (0.031299143 0.048222156 -0.0082043599) triclinic box = (-6.1129269 -7.5769248 -11.492301) to (6.1129269 7.5769248 11.492301) with tilt (0.031299143 0.048234203 -0.0082043599) triclinic box = (-6.1129269 -7.5769248 -11.492301) to (6.1129269 7.5769248 11.492301) with tilt (0.031299143 0.048234203 -0.0082064095) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29435407 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020631147 estimated relative force accuracy = 6.2130085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.059586619 -2.7430269 -2449.2614 -4400.9278 -3624.1381 183.17986 229.51186 -46.478978 -63.255703 -2417.233 -4343.378 -3576.7462 180.78447 226.51059 -45.871185 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166906 ave 166906 max 166906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166906 Ave neighs/atom = 474.16477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 7.5788170931759690774 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 7.5788170931759690774 z final -11.495170813503900575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 7.5788170931759690774 z final -11.495170813503900575 11.495170813503900575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 7.5788170931759690774 z final -11.495170813503900575 11.495170813503900575 xy final 0.031306959670144823837 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 7.5788170931759690774 z final -11.495170813503900575 11.495170813503900575 xy final 0.031306959670144823837 xz final 0.048246249179813550934 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1144536422448405588 6.1144536422448405588 y final -7.5788170931759690774 7.5788170931759690774 z final -11.495170813503900575 11.495170813503900575 xy final 0.031306959670144823837 xz final 0.048246249179813550934 yz final -0.0082084590077038614014 remap Changing box ... triclinic box = (-6.1144536 -7.5769248 -11.492301) to (6.1144536 7.5769248 11.492301) with tilt (0.031299143 0.048234203 -0.0082064095) triclinic box = (-6.1144536 -7.5788171 -11.492301) to (6.1144536 7.5788171 11.492301) with tilt (0.031299143 0.048234203 -0.0082064095) triclinic box = (-6.1144536 -7.5788171 -11.495171) to (6.1144536 7.5788171 11.495171) with tilt (0.031299143 0.048234203 -0.0082064095) triclinic box = (-6.1144536 -7.5788171 -11.495171) to (6.1144536 7.5788171 11.495171) with tilt (0.03130696 0.048234203 -0.0082064095) triclinic box = (-6.1144536 -7.5788171 -11.495171) to (6.1144536 7.5788171 11.495171) with tilt (0.03130696 0.048246249 -0.0082064095) triclinic box = (-6.1144536 -7.5788171 -11.495171) to (6.1144536 7.5788171 11.495171) with tilt (0.03130696 0.048246249 -0.008208459) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29434188 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020644978 estimated relative force accuracy = 6.2171738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.074620257 -2.7430004 -3498.2508 -5330.6647 -4640.3114 195.54383 231.87277 -55.566964 -63.255093 -3452.5052 -5260.9571 -4579.6313 192.98676 228.84063 -54.84033 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166800 ave 166800 max 166800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166800 Ave neighs/atom = 473.86364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 7.5807094320257020215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 7.5807094320257020215 z final -11.498041018451091944 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 7.5807094320257020215 z final -11.498041018451091944 11.498041018451091944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 7.5807094320257020215 z final -11.498041018451091944 11.498041018451091944 xy final 0.031314776638851474222 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 7.5807094320257020215 z final -11.498041018451091944 11.498041018451091944 xy final 0.031314776638851474222 xz final 0.048258295683978297275 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1159803472741156583 6.1159803472741156583 y final -7.5807094320257020215 7.5807094320257020215 z final -11.498041018451091944 11.498041018451091944 xy final 0.031314776638851474222 xz final 0.048258295683978297275 yz final -0.0082105085605147752614 remap Changing box ... triclinic box = (-6.1159803 -7.5788171 -11.495171) to (6.1159803 7.5788171 11.495171) with tilt (0.03130696 0.048246249 -0.008208459) triclinic box = (-6.1159803 -7.5807094 -11.495171) to (6.1159803 7.5807094 11.495171) with tilt (0.03130696 0.048246249 -0.008208459) triclinic box = (-6.1159803 -7.5807094 -11.498041) to (6.1159803 7.5807094 11.498041) with tilt (0.03130696 0.048246249 -0.008208459) triclinic box = (-6.1159803 -7.5807094 -11.498041) to (6.1159803 7.5807094 11.498041) with tilt (0.031314777 0.048246249 -0.008208459) triclinic box = (-6.1159803 -7.5807094 -11.498041) to (6.1159803 7.5807094 11.498041) with tilt (0.031314777 0.048258296 -0.008208459) triclinic box = (-6.1159803 -7.5807094 -11.498041) to (6.1159803 7.5807094 11.498041) with tilt (0.031314777 0.048258296 -0.0082105086) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2943297 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020658818 estimated relative force accuracy = 6.2213416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.089654446 -2.74297 -4544.778 -6258.0002 -5655.7869 207.67616 234.47427 -64.563125 -63.25439 -4485.3471 -6176.166 -5581.8277 204.96044 231.40812 -63.71885 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166676 ave 166676 max 166676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166676 Ave neighs/atom = 473.51136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 7.5826017708754331892 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 7.5826017708754331892 z final -11.500911223398283312 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 7.5826017708754331892 z final -11.500911223398283312 11.500911223398283312 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 7.5826017708754331892 z final -11.500911223398283312 11.500911223398283312 xy final 0.031322593607558124607 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 7.5826017708754331892 z final -11.500911223398283312 11.500911223398283312 xy final 0.031322593607558124607 xz final 0.048270342188143043616 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1175070523033898695 6.1175070523033898695 y final -7.5826017708754331892 7.5826017708754331892 z final -11.500911223398283312 11.500911223398283312 xy final 0.031322593607558124607 xz final 0.048270342188143043616 yz final -0.008212558113325685652 remap Changing box ... triclinic box = (-6.1175071 -7.5807094 -11.498041) to (6.1175071 7.5807094 11.498041) with tilt (0.031314777 0.048258296 -0.0082105086) triclinic box = (-6.1175071 -7.5826018 -11.498041) to (6.1175071 7.5826018 11.498041) with tilt (0.031314777 0.048258296 -0.0082105086) triclinic box = (-6.1175071 -7.5826018 -11.500911) to (6.1175071 7.5826018 11.500911) with tilt (0.031314777 0.048258296 -0.0082105086) triclinic box = (-6.1175071 -7.5826018 -11.500911) to (6.1175071 7.5826018 11.500911) with tilt (0.031322594 0.048258296 -0.0082105086) triclinic box = (-6.1175071 -7.5826018 -11.500911) to (6.1175071 7.5826018 11.500911) with tilt (0.031322594 0.048270342 -0.0082105086) triclinic box = (-6.1175071 -7.5826018 -11.500911) to (6.1175071 7.5826018 11.500911) with tilt (0.031322594 0.048270342 -0.0082125581) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29431751 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020672666 estimated relative force accuracy = 6.225512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.1046913 -2.7429319 -5588.3781 -7183.0822 -6668.3172 220.24017 237.32695 -73.657201 -63.253513 -5515.3004 -7089.151 -6581.1174 217.36014 234.22349 -72.694006 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166546 ave 166546 max 166546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166546 Ave neighs/atom = 473.14205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 7.5844941097251652451 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 7.5844941097251652451 z final -11.503781428345476456 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 7.5844941097251652451 z final -11.503781428345476456 11.503781428345476456 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 7.5844941097251652451 z final -11.503781428345476456 11.503781428345476456 xy final 0.03133041057626478193 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 7.5844941097251652451 z final -11.503781428345476456 11.503781428345476456 xy final 0.03133041057626478193 xz final 0.048282388692307789957 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1190337573326649689 6.1190337573326649689 y final -7.5844941097251652451 7.5844941097251652451 z final -11.503781428345476456 11.503781428345476456 xy final 0.03133041057626478193 xz final 0.048282388692307789957 yz final -0.008214607666136599512 remap Changing box ... triclinic box = (-6.1190338 -7.5826018 -11.500911) to (6.1190338 7.5826018 11.500911) with tilt (0.031322594 0.048270342 -0.0082125581) triclinic box = (-6.1190338 -7.5844941 -11.500911) to (6.1190338 7.5844941 11.500911) with tilt (0.031322594 0.048270342 -0.0082125581) triclinic box = (-6.1190338 -7.5844941 -11.503781) to (6.1190338 7.5844941 11.503781) with tilt (0.031322594 0.048270342 -0.0082125581) triclinic box = (-6.1190338 -7.5844941 -11.503781) to (6.1190338 7.5844941 11.503781) with tilt (0.031330411 0.048270342 -0.0082125581) triclinic box = (-6.1190338 -7.5844941 -11.503781) to (6.1190338 7.5844941 11.503781) with tilt (0.031330411 0.048282389 -0.0082125581) triclinic box = (-6.1190338 -7.5844941 -11.503781) to (6.1190338 7.5844941 11.503781) with tilt (0.031330411 0.048282389 -0.0082146077) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29430532 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020686523 estimated relative force accuracy = 6.229685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.11972302 -2.7428905 -6630.1401 -8106.4169 -7679.3326 232.50677 240.02998 -82.643489 -63.252558 -6543.4395 -8000.4114 -7578.9121 229.46634 236.89118 -81.562782 Loop time of 6.62e-07 on 1 procs for 0 steps with 352 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 | | 6.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166432 ave 166432 max 166432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166432 Ave neighs/atom = 472.81818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 7.586386448574897301 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 7.586386448574897301 z final -11.506651633292669601 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 7.586386448574897301 z final -11.506651633292669601 11.506651633292669601 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 7.586386448574897301 z final -11.506651633292669601 11.506651633292669601 xy final 0.031338227544971439253 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 7.586386448574897301 z final -11.506651633292669601 11.506651633292669601 xy final 0.031338227544971439253 xz final 0.048294435196472543237 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1205604623619400684 6.1205604623619400684 y final -7.586386448574897301 7.586386448574897301 z final -11.506651633292669601 11.506651633292669601 xy final 0.031338227544971439253 xz final 0.048294435196472543237 yz final -0.0082166572189475116372 remap Changing box ... triclinic box = (-6.1205605 -7.5844941 -11.503781) to (6.1205605 7.5844941 11.503781) with tilt (0.031330411 0.048282389 -0.0082146077) triclinic box = (-6.1205605 -7.5863864 -11.503781) to (6.1205605 7.5863864 11.503781) with tilt (0.031330411 0.048282389 -0.0082146077) triclinic box = (-6.1205605 -7.5863864 -11.506652) to (6.1205605 7.5863864 11.506652) with tilt (0.031330411 0.048282389 -0.0082146077) triclinic box = (-6.1205605 -7.5863864 -11.506652) to (6.1205605 7.5863864 11.506652) with tilt (0.031338228 0.048282389 -0.0082146077) triclinic box = (-6.1205605 -7.5863864 -11.506652) to (6.1205605 7.5863864 11.506652) with tilt (0.031338228 0.048294435 -0.0082146077) triclinic box = (-6.1205605 -7.5863864 -11.506652) to (6.1205605 7.5863864 11.506652) with tilt (0.031338228 0.048294435 -0.0082166572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29429314 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020700388 estimated relative force accuracy = 6.2338605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.13475367 -2.7428433 -7669.6943 -9027.2881 -8688.3576 244.83123 242.44933 -91.59996 -63.251469 -7569.3998 -8909.2407 -8574.7422 241.62963 239.27888 -90.402132 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166322 ave 166322 max 166322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166322 Ave neighs/atom = 472.50568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 7.5882787874246284687 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 7.5882787874246284687 z final -11.509521838239859193 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 7.5882787874246284687 z final -11.509521838239859193 11.509521838239859193 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 7.5882787874246284687 z final -11.509521838239859193 11.509521838239859193 xy final 0.031346044513678082699 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 7.5882787874246284687 z final -11.509521838239859193 11.509521838239859193 xy final 0.031346044513678082699 xz final 0.048306481700637282639 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1220871673912133915 6.1220871673912133915 y final -7.5882787874246284687 7.5882787874246284687 z final -11.509521838239859193 11.509521838239859193 xy final 0.031346044513678082699 xz final 0.048306481700637282639 yz final -0.0082187067717584237625 remap Changing box ... triclinic box = (-6.1220872 -7.5863864 -11.506652) to (6.1220872 7.5863864 11.506652) with tilt (0.031338228 0.048294435 -0.0082166572) triclinic box = (-6.1220872 -7.5882788 -11.506652) to (6.1220872 7.5882788 11.506652) with tilt (0.031338228 0.048294435 -0.0082166572) triclinic box = (-6.1220872 -7.5882788 -11.509522) to (6.1220872 7.5882788 11.509522) with tilt (0.031338228 0.048294435 -0.0082166572) triclinic box = (-6.1220872 -7.5882788 -11.509522) to (6.1220872 7.5882788 11.509522) with tilt (0.031346045 0.048294435 -0.0082166572) triclinic box = (-6.1220872 -7.5882788 -11.509522) to (6.1220872 7.5882788 11.509522) with tilt (0.031346045 0.048306482 -0.0082166572) triclinic box = (-6.1220872 -7.5882788 -11.509522) to (6.1220872 7.5882788 11.509522) with tilt (0.031346045 0.048306482 -0.0082187068) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29428095 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020714262 estimated relative force accuracy = 6.2380386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.14978426 -2.7427915 -8706.8279 -9946.1858 -9695.908 257.19057 244.96971 -100.49427 -63.250275 -8592.971 -9816.1222 -9569.1172 253.82736 241.76631 -99.180129 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166156 ave 166156 max 166156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166156 Ave neighs/atom = 472.03409 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 7.5901711262743605246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 7.5901711262743605246 z final -11.512392043187052337 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 7.5901711262743605246 z final -11.512392043187052337 11.512392043187052337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 7.5901711262743605246 z final -11.512392043187052337 11.512392043187052337 xy final 0.031353861482384740023 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 7.5901711262743605246 z final -11.512392043187052337 11.512392043187052337 xy final 0.031353861482384740023 xz final 0.048318528204802035919 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1236138724204884909 6.1236138724204884909 y final -7.5901711262743605246 7.5901711262743605246 z final -11.512392043187052337 11.512392043187052337 xy final 0.031353861482384740023 xz final 0.048318528204802035919 yz final -0.0082207563245693358878 remap Changing box ... triclinic box = (-6.1236139 -7.5882788 -11.509522) to (6.1236139 7.5882788 11.509522) with tilt (0.031346045 0.048306482 -0.0082187068) triclinic box = (-6.1236139 -7.5901711 -11.509522) to (6.1236139 7.5901711 11.509522) with tilt (0.031346045 0.048306482 -0.0082187068) triclinic box = (-6.1236139 -7.5901711 -11.512392) to (6.1236139 7.5901711 11.512392) with tilt (0.031346045 0.048306482 -0.0082187068) triclinic box = (-6.1236139 -7.5901711 -11.512392) to (6.1236139 7.5901711 11.512392) with tilt (0.031353861 0.048306482 -0.0082187068) triclinic box = (-6.1236139 -7.5901711 -11.512392) to (6.1236139 7.5901711 11.512392) with tilt (0.031353861 0.048318528 -0.0082187068) triclinic box = (-6.1236139 -7.5901711 -11.512392) to (6.1236139 7.5901711 11.512392) with tilt (0.031353861 0.048318528 -0.0082207563) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29426877 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020728145 estimated relative force accuracy = 6.2422192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.16481243 -2.7427322 -9741.2427 -10862.829 -10700.213 269.56155 247.04972 -109.18579 -63.248906 -9613.859 -10720.779 -10560.29 266.03656 243.81911 -107.75799 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166050 ave 166050 max 166050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166050 Ave neighs/atom = 471.73295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 7.5920634651240916924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 7.5920634651240916924 z final -11.515262248134241929 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 7.5920634651240916924 z final -11.515262248134241929 11.515262248134241929 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 7.5920634651240916924 z final -11.515262248134241929 11.515262248134241929 xy final 0.031361678451091390407 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 7.5920634651240916924 z final -11.515262248134241929 11.515262248134241929 xy final 0.031361678451091390407 xz final 0.048330574708966775321 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1251405774497627021 6.1251405774497627021 y final -7.5920634651240916924 7.5920634651240916924 z final -11.515262248134241929 11.515262248134241929 xy final 0.031361678451091390407 xz final 0.048330574708966775321 yz final -0.008222805877380248013 remap Changing box ... triclinic box = (-6.1251406 -7.5901711 -11.512392) to (6.1251406 7.5901711 11.512392) with tilt (0.031353861 0.048318528 -0.0082207563) triclinic box = (-6.1251406 -7.5920635 -11.512392) to (6.1251406 7.5920635 11.512392) with tilt (0.031353861 0.048318528 -0.0082207563) triclinic box = (-6.1251406 -7.5920635 -11.515262) to (6.1251406 7.5920635 11.515262) with tilt (0.031353861 0.048318528 -0.0082207563) triclinic box = (-6.1251406 -7.5920635 -11.515262) to (6.1251406 7.5920635 11.515262) with tilt (0.031361678 0.048318528 -0.0082207563) triclinic box = (-6.1251406 -7.5920635 -11.515262) to (6.1251406 7.5920635 11.515262) with tilt (0.031361678 0.048330575 -0.0082207563) triclinic box = (-6.1251406 -7.5920635 -11.515262) to (6.1251406 7.5920635 11.515262) with tilt (0.031361678 0.048330575 -0.0082228059) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29425658 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020742036 estimated relative force accuracy = 6.2464024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.17984106 -2.7426674 -10773.318 -11776.702 -11703.099 281.92939 249.46517 -117.91836 -63.247412 -10632.438 -11622.701 -11550.061 278.24268 246.20298 -116.37637 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165920 ave 165920 max 165920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165920 Ave neighs/atom = 471.36364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 7.5939558039738237483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 7.5939558039738237483 z final -11.518132453081435074 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 7.5939558039738237483 z final -11.518132453081435074 11.518132453081435074 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 7.5939558039738237483 z final -11.518132453081435074 11.518132453081435074 xy final 0.031369495419798047731 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 7.5939558039738237483 z final -11.518132453081435074 11.518132453081435074 xy final 0.031369495419798047731 xz final 0.048342621213131528601 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1266672824790378016 6.1266672824790378016 y final -7.5939558039738237483 7.5939558039738237483 z final -11.518132453081435074 11.518132453081435074 xy final 0.031369495419798047731 xz final 0.048342621213131528601 yz final -0.0082248554301911601383 remap Changing box ... triclinic box = (-6.1266673 -7.5920635 -11.515262) to (6.1266673 7.5920635 11.515262) with tilt (0.031361678 0.048330575 -0.0082228059) triclinic box = (-6.1266673 -7.5939558 -11.515262) to (6.1266673 7.5939558 11.515262) with tilt (0.031361678 0.048330575 -0.0082228059) triclinic box = (-6.1266673 -7.5939558 -11.518132) to (6.1266673 7.5939558 11.518132) with tilt (0.031361678 0.048330575 -0.0082228059) triclinic box = (-6.1266673 -7.5939558 -11.518132) to (6.1266673 7.5939558 11.518132) with tilt (0.031369495 0.048330575 -0.0082228059) triclinic box = (-6.1266673 -7.5939558 -11.518132) to (6.1266673 7.5939558 11.518132) with tilt (0.031369495 0.048342621 -0.0082228059) triclinic box = (-6.1266673 -7.5939558 -11.518132) to (6.1266673 7.5939558 11.518132) with tilt (0.031369495 0.048342621 -0.0082248554) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2942444 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020755935 estimated relative force accuracy = 6.2505882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.19486871 -2.7425976 -11803.157 -12688.722 -12704.006 294.35283 251.90629 -126.58616 -63.245803 -11648.81 -12522.795 -12537.879 290.50366 248.61218 -124.93082 Loop time of 8.62e-07 on 1 procs for 0 steps with 352 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165810 ave 165810 max 165810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165810 Ave neighs/atom = 471.05114 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 7.5958481428235566923 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 7.5958481428235566923 z final -11.521002658028628218 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 7.5958481428235566923 z final -11.521002658028628218 11.521002658028628218 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 7.5958481428235566923 z final -11.521002658028628218 11.521002658028628218 xy final 0.031377312388504698115 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 7.5958481428235566923 z final -11.521002658028628218 11.521002658028628218 xy final 0.031377312388504698115 xz final 0.048354667717296281881 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.128193987508312901 6.128193987508312901 y final -7.5958481428235566923 7.5958481428235566923 z final -11.521002658028628218 11.521002658028628218 xy final 0.031377312388504698115 xz final 0.048354667717296281881 yz final -0.0082269049830020739983 remap Changing box ... triclinic box = (-6.128194 -7.5939558 -11.518132) to (6.128194 7.5939558 11.518132) with tilt (0.031369495 0.048342621 -0.0082248554) triclinic box = (-6.128194 -7.5958481 -11.518132) to (6.128194 7.5958481 11.518132) with tilt (0.031369495 0.048342621 -0.0082248554) triclinic box = (-6.128194 -7.5958481 -11.521003) to (6.128194 7.5958481 11.521003) with tilt (0.031369495 0.048342621 -0.0082248554) triclinic box = (-6.128194 -7.5958481 -11.521003) to (6.128194 7.5958481 11.521003) with tilt (0.031377312 0.048342621 -0.0082248554) triclinic box = (-6.128194 -7.5958481 -11.521003) to (6.128194 7.5958481 11.521003) with tilt (0.031377312 0.048354668 -0.0082248554) triclinic box = (-6.128194 -7.5958481 -11.521003) to (6.128194 7.5958481 11.521003) with tilt (0.031377312 0.048354668 -0.008226905) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29423222 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020769843 estimated relative force accuracy = 6.2547765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.20989617 -2.7425227 -12830.674 -13598.716 -13702.986 306.66753 254.20738 -135.3891 -63.244076 -12662.891 -13420.889 -13523.796 302.65732 250.88318 -133.61866 Loop time of 7.32e-07 on 1 procs for 0 steps with 352 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165704 ave 165704 max 165704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165704 Ave neighs/atom = 470.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 7.5977404816732869719 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 7.5977404816732869719 z final -11.523872862975819586 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 7.5977404816732869719 z final -11.523872862975819586 11.523872862975819586 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 7.5977404816732869719 z final -11.523872862975819586 11.523872862975819586 xy final 0.0313851293572113485 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 7.5977404816732869719 z final -11.523872862975819586 11.523872862975819586 xy final 0.0313851293572113485 xz final 0.048366714221461021284 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1297206925375862241 6.1297206925375862241 y final -7.5977404816732869719 7.5977404816732869719 z final -11.523872862975819586 11.523872862975819586 xy final 0.0313851293572113485 xz final 0.048366714221461021284 yz final -0.0082289545358129843888 remap Changing box ... triclinic box = (-6.1297207 -7.5958481 -11.521003) to (6.1297207 7.5958481 11.521003) with tilt (0.031377312 0.048354668 -0.008226905) triclinic box = (-6.1297207 -7.5977405 -11.521003) to (6.1297207 7.5977405 11.521003) with tilt (0.031377312 0.048354668 -0.008226905) triclinic box = (-6.1297207 -7.5977405 -11.523873) to (6.1297207 7.5977405 11.523873) with tilt (0.031377312 0.048354668 -0.008226905) triclinic box = (-6.1297207 -7.5977405 -11.523873) to (6.1297207 7.5977405 11.523873) with tilt (0.031385129 0.048354668 -0.008226905) triclinic box = (-6.1297207 -7.5977405 -11.523873) to (6.1297207 7.5977405 11.523873) with tilt (0.031385129 0.048366714 -0.008226905) triclinic box = (-6.1297207 -7.5977405 -11.523873) to (6.1297207 7.5977405 11.523873) with tilt (0.031385129 0.048366714 -0.0082289545) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29422004 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020783759 estimated relative force accuracy = 6.2589674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.22492257 -2.7424415 -13855.951 -14506.151 -14699.676 319.04076 256.67333 -144.35112 -63.242203 -13674.761 -14316.458 -14507.452 314.86875 253.31688 -142.46348 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165570 ave 165570 max 165570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165570 Ave neighs/atom = 470.36932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 7.599632820523019916 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 7.599632820523019916 z final -11.526743067923012731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 7.599632820523019916 z final -11.526743067923012731 11.526743067923012731 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 7.599632820523019916 z final -11.526743067923012731 11.526743067923012731 xy final 0.031392946325918005823 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 7.599632820523019916 z final -11.526743067923012731 11.526743067923012731 xy final 0.031392946325918005823 xz final 0.048378760725625774564 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1312473975668613235 6.1312473975668613235 y final -7.599632820523019916 7.599632820523019916 z final -11.526743067923012731 11.526743067923012731 xy final 0.031392946325918005823 xz final 0.048378760725625774564 yz final -0.0082310040886238982488 remap Changing box ... triclinic box = (-6.1312474 -7.5977405 -11.523873) to (6.1312474 7.5977405 11.523873) with tilt (0.031385129 0.048366714 -0.0082289545) triclinic box = (-6.1312474 -7.5996328 -11.523873) to (6.1312474 7.5996328 11.523873) with tilt (0.031385129 0.048366714 -0.0082289545) triclinic box = (-6.1312474 -7.5996328 -11.526743) to (6.1312474 7.5996328 11.526743) with tilt (0.031385129 0.048366714 -0.0082289545) triclinic box = (-6.1312474 -7.5996328 -11.526743) to (6.1312474 7.5996328 11.526743) with tilt (0.031392946 0.048366714 -0.0082289545) triclinic box = (-6.1312474 -7.5996328 -11.526743) to (6.1312474 7.5996328 11.526743) with tilt (0.031392946 0.048378761 -0.0082289545) triclinic box = (-6.1312474 -7.5996328 -11.526743) to (6.1312474 7.5996328 11.526743) with tilt (0.031392946 0.048378761 -0.0082310041) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29420785 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020797684 estimated relative force accuracy = 6.2631609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.23994621 -2.742356 -14878.961 -15411.879 -15694.932 331.4839 259.11421 -153.18261 -63.240231 -14684.392 -15210.342 -15489.694 327.14917 255.72584 -151.17948 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165486 ave 165486 max 165486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165486 Ave neighs/atom = 470.13068 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 7.6015251593727519719 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 7.6015251593727519719 z final -11.529613272870204099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 7.6015251593727519719 z final -11.529613272870204099 11.529613272870204099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 7.6015251593727519719 z final -11.529613272870204099 11.529613272870204099 xy final 0.031400763294624663147 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 7.6015251593727519719 z final -11.529613272870204099 11.529613272870204099 xy final 0.031400763294624663147 xz final 0.048390807229790520905 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.132774102596136423 6.132774102596136423 y final -7.6015251593727519719 7.6015251593727519719 z final -11.529613272870204099 11.529613272870204099 xy final 0.031400763294624663147 xz final 0.048390807229790520905 yz final -0.0082330536414348103741 remap Changing box ... triclinic box = (-6.1327741 -7.5996328 -11.526743) to (6.1327741 7.5996328 11.526743) with tilt (0.031392946 0.048378761 -0.0082310041) triclinic box = (-6.1327741 -7.6015252 -11.526743) to (6.1327741 7.6015252 11.526743) with tilt (0.031392946 0.048378761 -0.0082310041) triclinic box = (-6.1327741 -7.6015252 -11.529613) to (6.1327741 7.6015252 11.529613) with tilt (0.031392946 0.048378761 -0.0082310041) triclinic box = (-6.1327741 -7.6015252 -11.529613) to (6.1327741 7.6015252 11.529613) with tilt (0.031400763 0.048378761 -0.0082310041) triclinic box = (-6.1327741 -7.6015252 -11.529613) to (6.1327741 7.6015252 11.529613) with tilt (0.031400763 0.048390807 -0.0082310041) triclinic box = (-6.1327741 -7.6015252 -11.529613) to (6.1327741 7.6015252 11.529613) with tilt (0.031400763 0.048390807 -0.0082330536) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29419567 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020811618 estimated relative force accuracy = 6.2673569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.25497217 -2.7422632 -15899.328 -16314.658 -16687.626 343.95357 261.43468 -161.99541 -63.238092 -15691.417 -16101.315 -16469.407 339.45578 258.01597 -159.87704 Loop time of 6.62e-07 on 1 procs for 0 steps with 352 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165362 ave 165362 max 165362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165362 Ave neighs/atom = 469.77841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 7.6034174982224831396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 7.6034174982224831396 z final -11.532483477817395467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 7.6034174982224831396 z final -11.532483477817395467 11.532483477817395467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 7.6034174982224831396 z final -11.532483477817395467 11.532483477817395467 xy final 0.031408580263331306592 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 7.6034174982224831396 z final -11.532483477817395467 11.532483477817395467 xy final 0.031408580263331306592 xz final 0.048402853733955267246 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1343008076254106342 6.1343008076254106342 y final -7.6034174982224831396 7.6034174982224831396 z final -11.532483477817395467 11.532483477817395467 xy final 0.031408580263331306592 xz final 0.048402853733955267246 yz final -0.0082351031942457224994 remap Changing box ... triclinic box = (-6.1343008 -7.6015252 -11.529613) to (6.1343008 7.6015252 11.529613) with tilt (0.031400763 0.048390807 -0.0082330536) triclinic box = (-6.1343008 -7.6034175 -11.529613) to (6.1343008 7.6034175 11.529613) with tilt (0.031400763 0.048390807 -0.0082330536) triclinic box = (-6.1343008 -7.6034175 -11.532483) to (6.1343008 7.6034175 11.532483) with tilt (0.031400763 0.048390807 -0.0082330536) triclinic box = (-6.1343008 -7.6034175 -11.532483) to (6.1343008 7.6034175 11.532483) with tilt (0.03140858 0.048390807 -0.0082330536) triclinic box = (-6.1343008 -7.6034175 -11.532483) to (6.1343008 7.6034175 11.532483) with tilt (0.03140858 0.048402854 -0.0082330536) triclinic box = (-6.1343008 -7.6034175 -11.532483) to (6.1343008 7.6034175 11.532483) with tilt (0.03140858 0.048402854 -0.0082351032) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29418349 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002082556 estimated relative force accuracy = 6.2715555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.26999725 -2.742166 -16917.503 -17216.067 -17678.541 356.42788 263.87082 -170.80888 -63.23585 -16696.277 -16990.937 -17447.363 351.76697 260.42025 -168.57526 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165234 ave 165234 max 165234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165234 Ave neighs/atom = 469.41477 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 7.6053098370722151955 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 7.6053098370722151955 z final -11.535353682764588612 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 7.6053098370722151955 z final -11.535353682764588612 11.535353682764588612 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 7.6053098370722151955 z final -11.535353682764588612 11.535353682764588612 xy final 0.031416397232037963916 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 7.6053098370722151955 z final -11.535353682764588612 11.535353682764588612 xy final 0.031416397232037963916 xz final 0.048414900238120013587 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1358275126546857337 6.1358275126546857337 y final -7.6053098370722151955 7.6053098370722151955 z final -11.535353682764588612 11.535353682764588612 xy final 0.031416397232037963916 xz final 0.048414900238120013587 yz final -0.0082371527470566346246 remap Changing box ... triclinic box = (-6.1358275 -7.6034175 -11.532483) to (6.1358275 7.6034175 11.532483) with tilt (0.03140858 0.048402854 -0.0082351032) triclinic box = (-6.1358275 -7.6053098 -11.532483) to (6.1358275 7.6053098 11.532483) with tilt (0.03140858 0.048402854 -0.0082351032) triclinic box = (-6.1358275 -7.6053098 -11.535354) to (6.1358275 7.6053098 11.535354) with tilt (0.03140858 0.048402854 -0.0082351032) triclinic box = (-6.1358275 -7.6053098 -11.535354) to (6.1358275 7.6053098 11.535354) with tilt (0.031416397 0.048402854 -0.0082351032) triclinic box = (-6.1358275 -7.6053098 -11.535354) to (6.1358275 7.6053098 11.535354) with tilt (0.031416397 0.0484149 -0.0082351032) triclinic box = (-6.1358275 -7.6053098 -11.535354) to (6.1358275 7.6053098 11.535354) with tilt (0.031416397 0.0484149 -0.0082371527) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29417132 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002083951 estimated relative force accuracy = 6.2757566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.28502019 -2.7420629 -17933.345 -18115.289 -18667.169 368.71138 266.55847 -179.48487 -63.233474 -17698.836 -17878.401 -18423.064 363.88984 263.07275 -177.1378 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165128 ave 165128 max 165128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165128 Ave neighs/atom = 469.11364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 7.6072021759219463632 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 7.6072021759219463632 z final -11.538223887711778204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 7.6072021759219463632 z final -11.538223887711778204 11.538223887711778204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 7.6072021759219463632 z final -11.538223887711778204 11.538223887711778204 xy final 0.0314242142007446143 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 7.6072021759219463632 z final -11.538223887711778204 11.538223887711778204 xy final 0.0314242142007446143 xz final 0.048426946742284752989 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1373542176839590567 6.1373542176839590567 y final -7.6072021759219463632 7.6072021759219463632 z final -11.538223887711778204 11.538223887711778204 xy final 0.0314242142007446143 xz final 0.048426946742284752989 yz final -0.0082392022998675467499 remap Changing box ... triclinic box = (-6.1373542 -7.6053098 -11.535354) to (6.1373542 7.6053098 11.535354) with tilt (0.031416397 0.0484149 -0.0082371527) triclinic box = (-6.1373542 -7.6072022 -11.535354) to (6.1373542 7.6072022 11.535354) with tilt (0.031416397 0.0484149 -0.0082371527) triclinic box = (-6.1373542 -7.6072022 -11.538224) to (6.1373542 7.6072022 11.538224) with tilt (0.031416397 0.0484149 -0.0082371527) triclinic box = (-6.1373542 -7.6072022 -11.538224) to (6.1373542 7.6072022 11.538224) with tilt (0.031424214 0.0484149 -0.0082371527) triclinic box = (-6.1373542 -7.6072022 -11.538224) to (6.1373542 7.6072022 11.538224) with tilt (0.031424214 0.048426947 -0.0082371527) triclinic box = (-6.1373542 -7.6072022 -11.538224) to (6.1373542 7.6072022 11.538224) with tilt (0.031424214 0.048426947 -0.0082392023) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29415914 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020853469 estimated relative force accuracy = 6.2799603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0.30004284 -2.7419542 -18947.179 -19012.126 -19653.687 381.03245 269.11281 -188.16208 -63.230967 -18699.411 -18763.51 -19396.681 376.04979 265.59369 -185.70154 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164976 ave 164976 max 164976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164976 Ave neighs/atom = 468.68182 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 475.15512350759496485 found at scale 1.0002500000000000835 at step number 1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 $(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 -6.1083468221277428256 6.1083468221277428256 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 -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 $(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 -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 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 -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 $(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 -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 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 -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final 0.03127569179531821536 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final 0.03127569179531821536 xz final 0.048198063163154565569 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1083468221277428256 6.1083468221277428256 y final -7.5712477377770426301 7.5712477377770426301 z final -11.483689993715133326 11.483689993715133326 xy final 0.03127569179531821536 xz final 0.048198063163154565569 yz final -0.0082002607964602146351 remap Changing box ... triclinic box = (-6.1083468 -7.6072022 -11.538224) to (6.1083468 7.6072022 11.538224) with tilt (0.031424214 0.048426947 -0.0082392023) triclinic box = (-6.1083468 -7.5712477 -11.538224) to (6.1083468 7.5712477 11.538224) with tilt (0.031424214 0.048426947 -0.0082392023) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031424214 0.048426947 -0.0082392023) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031275692 0.048426947 -0.0082392023) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031275692 0.048198063 -0.0082392023) triclinic box = (-6.1083468 -7.5712477 -11.48369) to (6.1083468 7.5712477 11.48369) with tilt (0.031275692 0.048198063 -0.0082002608) # 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) = 0.29439064 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020589704 estimated relative force accuracy = 6.2005281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2980 0 -2.7430667 712.17414 -1597.4441 -559.0828 145.51462 222.20821 -19.771719 -63.256622 702.86123 -1576.5548 -551.77182 143.61176 219.30245 -19.513169 2990 0 -2.7430737 13.217904 -43.678929 -19.055484 0.9713126 36.931013 -0.20163286 -63.256783 13.045057 -43.107751 -18.806301 0.958611 36.448076 -0.19899616 Loop time of 0.196938 on 1 procs for 10 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2566216560676 -63.2567833390424 -63.2567833390424 Force two-norm initial, final = 112.76561 3.2707898 Force max component initial, final = 97.706188 2.6885835 Final line search alpha, max atom move = 3.3749567e-07 9.073853e-07 Iterations, force evaluations = 10 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081542 | 0.081542 | 0.081542 | 0.0 | 41.40 Bond | 0.0012506 | 0.0012506 | 0.0012506 | 0.0 | 0.64 Kspace | 0.040886 | 0.040886 | 0.040886 | 0.0 | 20.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000608 | 0.000608 | 0.000608 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1738e-05 | 4.1738e-05 | 4.1738e-05 | 0.0 | 0.02 Other | | 0.07261 | | | 36.87 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167222 ave 167222 max 167222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167222 Ave neighs/atom = 475.0625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439058 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020594255 estimated relative force accuracy = 6.2018987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2990 0.034594473 -2.7430737 12.90454 -43.953194 -19.330764 0.85033365 37.018111 -0.12186945 -63.256783 12.735791 -43.378429 -19.07798 0.83921406 36.534035 -0.1202758 3000 0.024256423 -2.7430755 400.53789 -150.83038 114.11621 19.749737 85.373935 -4.3869521 -63.256825 395.30016 -148.85801 112.62394 19.491475 84.257523 -4.3295851 3050 0.0027195205 -2.7430784 1252.2818 -373.51887 366.53219 87.981061 179.86845 -6.8601809 -63.256891 1235.906 -368.63446 361.73915 86.830556 177.51636 -6.7704721 Loop time of 0.30618 on 1 procs for 60 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2567833391812 -63.256889461688 -63.2568905132796 Force two-norm initial, final = 9.024296 0.23036086 Force max component initial, final = 0.79776749 0.062713633 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 60 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20132 | 0.20132 | 0.20132 | 0.0 | 65.75 Bond | 0.0027335 | 0.0027335 | 0.0027335 | 0.0 | 0.89 Kspace | 0.10003 | 0.10003 | 0.10003 | 0.0 | 32.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014731 | 0.0014731 | 0.0014731 | 0.0 | 0.48 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005949 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167314 ave 167314 max 167314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167314 Ave neighs/atom = 475.32386 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 12 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -6.1109350948426754968 variable xhi_orig string $(xhi) variable xhi_orig string 6.1109350948426754968 variable ylo_orig string $(ylo) variable ylo_orig string -7.5662238866614561772 variable yhi_orig string $(yhi) variable yhi_orig string 7.5662238866614561772 variable zlo_orig string $(zlo) variable zlo_orig string -11.481766986467015101 variable zhi_orig string $(zhi) variable zhi_orig string 11.481766986467015101 variable xy_orig string $(xy) variable xy_orig string 0.032898974587957582894 variable xz_orig string $(xz) variable xz_orig string 0.051926062360179804644 variable yz_orig string $(yz) variable yz_orig string -0.0083735978288636148809 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 -6.080380419368462519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 7.5283927672281487631 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 7.5283927672281487631 z final -11.424358151534679706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 7.5283927672281487631 z final -11.424358151534679706 11.424358151534679706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 7.5283927672281487631 z final -11.424358151534679706 11.424358151534679706 xy final 0.032734479715017791857 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 7.5283927672281487631 z final -11.424358151534679706 11.424358151534679706 xy final 0.032734479715017791857 xz final 0.051666432048378903297 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.080380419368462519 6.080380419368462519 y final -7.5283927672281487631 7.5283927672281487631 z final -11.424358151534679706 11.424358151534679706 xy final 0.032734479715017791857 xz final 0.051666432048378903297 yz final -0.0083317298397192970927 remap Changing box ... triclinic box = (-6.0803804 -7.5662239 -11.481767) to (6.0803804 7.5662239 11.481767) with tilt (0.032898975 0.051926062 -0.0083735978) triclinic box = (-6.0803804 -7.5283928 -11.481767) to (6.0803804 7.5283928 11.481767) with tilt (0.032898975 0.051926062 -0.0083735978) triclinic box = (-6.0803804 -7.5283928 -11.424358) to (6.0803804 7.5283928 11.424358) with tilt (0.032898975 0.051926062 -0.0083735978) triclinic box = (-6.0803804 -7.5283928 -11.424358) to (6.0803804 7.5283928 11.424358) with tilt (0.03273448 0.051926062 -0.0083735978) triclinic box = (-6.0803804 -7.5283928 -11.424358) to (6.0803804 7.5283928 11.424358) with tilt (0.03273448 0.051666432 -0.0083735978) triclinic box = (-6.0803804 -7.5283928 -11.424358) to (6.0803804 7.5283928 11.424358) with tilt (0.03273448 0.051666432 -0.0083317298) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2946346 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020319786 estimated relative force accuracy = 6.1192432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.3011716 -2.7419398 22926.563 18856.038 21337.082 -168.27521 131.37497 176.15317 -63.230635 22626.758 18609.463 21058.062 -166.07472 129.65702 173.84967 Loop time of 7.71e-07 on 1 procs for 0 steps with 352 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169850 ave 169850 max 169850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169850 Ave neighs/atom = 482.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20764.761073940957431 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 -6.0819081531421730347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 7.5302843231998144446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 7.5302843231998144446 z final -11.427228593281295588 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 7.5302843231998144446 z final -11.427228593281295588 11.427228593281295588 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 7.5302843231998144446 z final -11.427228593281295588 11.427228593281295588 xy final 0.032742704458664784184 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 7.5302843231998144446 z final -11.427228593281295588 11.427228593281295588 xy final 0.032742704458664784184 xz final 0.051679413563968948364 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0819081531421730347 6.0819081531421730347 y final -7.5302843231998144446 7.5302843231998144446 z final -11.427228593281295588 11.427228593281295588 xy final 0.032742704458664784184 xz final 0.051679413563968948364 yz final -0.0083338232391765125484 remap Changing box ... triclinic box = (-6.0819082 -7.5283928 -11.424358) to (6.0819082 7.5283928 11.424358) with tilt (0.03273448 0.051666432 -0.0083317298) triclinic box = (-6.0819082 -7.5302843 -11.424358) to (6.0819082 7.5302843 11.424358) with tilt (0.03273448 0.051666432 -0.0083317298) triclinic box = (-6.0819082 -7.5302843 -11.427229) to (6.0819082 7.5302843 11.427229) with tilt (0.03273448 0.051666432 -0.0083317298) triclinic box = (-6.0819082 -7.5302843 -11.427229) to (6.0819082 7.5302843 11.427229) with tilt (0.032742704 0.051666432 -0.0083317298) triclinic box = (-6.0819082 -7.5302843 -11.427229) to (6.0819082 7.5302843 11.427229) with tilt (0.032742704 0.051679414 -0.0083317298) triclinic box = (-6.0819082 -7.5302843 -11.427229) to (6.0819082 7.5302843 11.427229) with tilt (0.032742704 0.051679414 -0.0083338232) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29462239 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020333429 estimated relative force accuracy = 6.1233517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.28613424 -2.7420526 21818.593 17871.698 20266.477 -155.34813 133.88466 167.03947 -63.233235 21533.277 17637.995 20001.458 -153.31668 132.13388 164.85514 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169752 ave 169752 max 169752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169752 Ave neighs/atom = 482.25 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19724.243038339522172 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 -6.0834358869158835503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 7.5321758791714801262 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 7.5321758791714801262 z final -11.430099035027913246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 7.5321758791714801262 z final -11.430099035027913246 11.430099035027913246 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 7.5321758791714801262 z final -11.430099035027913246 11.430099035027913246 xy final 0.032750929202311776511 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 7.5321758791714801262 z final -11.430099035027913246 11.430099035027913246 xy final 0.032750929202311776511 xz final 0.05169239507955900037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0834358869158835503 6.0834358869158835503 y final -7.5321758791714801262 7.5321758791714801262 z final -11.430099035027913246 11.430099035027913246 xy final 0.032750929202311776511 xz final 0.05169239507955900037 yz final -0.0083359166386337297389 remap Changing box ... triclinic box = (-6.0834359 -7.5302843 -11.427229) to (6.0834359 7.5302843 11.427229) with tilt (0.032742704 0.051679414 -0.0083338232) triclinic box = (-6.0834359 -7.5321759 -11.427229) to (6.0834359 7.5321759 11.427229) with tilt (0.032742704 0.051679414 -0.0083338232) triclinic box = (-6.0834359 -7.5321759 -11.430099) to (6.0834359 7.5321759 11.430099) with tilt (0.032742704 0.051679414 -0.0083338232) triclinic box = (-6.0834359 -7.5321759 -11.430099) to (6.0834359 7.5321759 11.430099) with tilt (0.032750929 0.051679414 -0.0083338232) triclinic box = (-6.0834359 -7.5321759 -11.430099) to (6.0834359 7.5321759 11.430099) with tilt (0.032750929 0.051692395 -0.0083338232) triclinic box = (-6.0834359 -7.5321759 -11.430099) to (6.0834359 7.5321759 11.430099) with tilt (0.032750929 0.051692395 -0.0083359166) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29461019 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002034708 estimated relative force accuracy = 6.1274627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.27110536 -2.7421593 20713.187 16889.851 19198.381 -142.29764 136.47217 157.55709 -63.235697 20442.326 16668.987 18947.329 -140.43685 134.68756 155.49676 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169648 ave 169648 max 169648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169648 Ave neighs/atom = 481.95455 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18686.214028024809522 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 -6.084963620689594066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 7.5340674351431449196 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 7.5340674351431449196 z final -11.432969476774530904 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 7.5340674351431449196 z final -11.432969476774530904 11.432969476774530904 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 7.5340674351431449196 z final -11.432969476774530904 11.432969476774530904 xy final 0.0327591539459587619 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 7.5340674351431449196 z final -11.432969476774530904 11.432969476774530904 xy final 0.0327591539459587619 xz final 0.051705376595149038499 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.084963620689594066 6.084963620689594066 y final -7.5340674351431449196 7.5340674351431449196 z final -11.432969476774530904 11.432969476774530904 xy final 0.0327591539459587619 xz final 0.051705376595149038499 yz final -0.0083380100380909451946 remap Changing box ... triclinic box = (-6.0849636 -7.5321759 -11.430099) to (6.0849636 7.5321759 11.430099) with tilt (0.032750929 0.051692395 -0.0083359166) triclinic box = (-6.0849636 -7.5340674 -11.430099) to (6.0849636 7.5340674 11.430099) with tilt (0.032750929 0.051692395 -0.0083359166) triclinic box = (-6.0849636 -7.5340674 -11.432969) to (6.0849636 7.5340674 11.432969) with tilt (0.032750929 0.051692395 -0.0083359166) triclinic box = (-6.0849636 -7.5340674 -11.432969) to (6.0849636 7.5340674 11.432969) with tilt (0.032759154 0.051692395 -0.0083359166) triclinic box = (-6.0849636 -7.5340674 -11.432969) to (6.0849636 7.5340674 11.432969) with tilt (0.032759154 0.051705377 -0.0083359166) triclinic box = (-6.0849636 -7.5340674 -11.432969) to (6.0849636 7.5340674 11.432969) with tilt (0.032759154 0.051705377 -0.00833801) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29459798 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020360739 estimated relative force accuracy = 6.1315762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.25607 -2.742261 19610.223 15910.336 18132.196 -129.4572 138.65064 148.40952 -63.238042 19353.786 15702.281 17895.086 -127.76432 136.83754 146.46881 Loop time of 5.81e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169532 ave 169532 max 169532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169532 Ave neighs/atom = 481.625 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17650.38429047781392 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 -6.0864913544633045817 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 7.5359589911148106012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 7.5359589911148106012 z final -11.435839918521146785 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 7.5359589911148106012 z final -11.435839918521146785 11.435839918521146785 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 7.5359589911148106012 z final -11.435839918521146785 11.435839918521146785 xy final 0.032767378689605754227 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 7.5359589911148106012 z final -11.435839918521146785 11.435839918521146785 xy final 0.032767378689605754227 xz final 0.051718358110739083566 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0864913544633045817 6.0864913544633045817 y final -7.5359589911148106012 7.5359589911148106012 z final -11.435839918521146785 11.435839918521146785 xy final 0.032767378689605754227 xz final 0.051718358110739083566 yz final -0.0083401034375481606503 remap Changing box ... triclinic box = (-6.0864914 -7.5340674 -11.432969) to (6.0864914 7.5340674 11.432969) with tilt (0.032759154 0.051705377 -0.00833801) triclinic box = (-6.0864914 -7.535959 -11.432969) to (6.0864914 7.535959 11.432969) with tilt (0.032759154 0.051705377 -0.00833801) triclinic box = (-6.0864914 -7.535959 -11.43584) to (6.0864914 7.535959 11.43584) with tilt (0.032759154 0.051705377 -0.00833801) triclinic box = (-6.0864914 -7.535959 -11.43584) to (6.0864914 7.535959 11.43584) with tilt (0.032767379 0.051705377 -0.00833801) triclinic box = (-6.0864914 -7.535959 -11.43584) to (6.0864914 7.535959 11.43584) with tilt (0.032767379 0.051718358 -0.00833801) triclinic box = (-6.0864914 -7.535959 -11.43584) to (6.0864914 7.535959 11.43584) with tilt (0.032767379 0.051718358 -0.0083401034) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29458578 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020374408 estimated relative force accuracy = 6.1356923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.2410348 -2.742354 18509.885 14934.699 17069.048 -116.57148 141.14412 139.25169 -63.240185 18267.836 14739.402 16845.841 -115.04711 139.29841 137.43073 Loop time of 6.42e-07 on 1 procs for 0 steps with 352 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169410 ave 169410 max 169410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169410 Ave neighs/atom = 481.27841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16617.692897553653893 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 -6.0880190882370150973 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 7.5378505470864753946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 7.5378505470864753946 z final -11.438710360267762667 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 7.5378505470864753946 z final -11.438710360267762667 11.438710360267762667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 7.5378505470864753946 z final -11.438710360267762667 11.438710360267762667 xy final 0.032775603433252739616 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 7.5378505470864753946 z final -11.438710360267762667 11.438710360267762667 xy final 0.032775603433252739616 xz final 0.051731339626329128634 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0880190882370150973 6.0880190882370150973 y final -7.5378505470864753946 7.5378505470864753946 z final -11.438710360267762667 11.438710360267762667 xy final 0.032775603433252739616 xz final 0.051731339626329128634 yz final -0.008342196837005376106 remap Changing box ... triclinic box = (-6.0880191 -7.535959 -11.43584) to (6.0880191 7.535959 11.43584) with tilt (0.032767379 0.051718358 -0.0083401034) triclinic box = (-6.0880191 -7.5378505 -11.43584) to (6.0880191 7.5378505 11.43584) with tilt (0.032767379 0.051718358 -0.0083401034) triclinic box = (-6.0880191 -7.5378505 -11.43871) to (6.0880191 7.5378505 11.43871) with tilt (0.032767379 0.051718358 -0.0083401034) triclinic box = (-6.0880191 -7.5378505 -11.43871) to (6.0880191 7.5378505 11.43871) with tilt (0.032775603 0.051718358 -0.0083401034) triclinic box = (-6.0880191 -7.5378505 -11.43871) to (6.0880191 7.5378505 11.43871) with tilt (0.032775603 0.05173134 -0.0083401034) triclinic box = (-6.0880191 -7.5378505 -11.43871) to (6.0880191 7.5378505 11.43871) with tilt (0.032775603 0.05173134 -0.0083421968) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29457357 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020388084 estimated relative force accuracy = 6.139811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.22600039 -2.7424393 17412.267 13961.957 16009.054 -103.83069 143.85241 129.83625 -63.242153 17184.572 13779.38 15799.708 -102.47292 141.97129 128.13842 Loop time of 6.42e-07 on 1 procs for 0 steps with 352 atoms 155.8% 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 | | 6.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169260 ave 169260 max 169260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169260 Ave neighs/atom = 480.85227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15587.886564940519747 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 -6.0895468220107265012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 7.5397421030581410761 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 7.5397421030581410761 z final -11.441580802014380325 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 7.5397421030581410761 z final -11.441580802014380325 11.441580802014380325 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 7.5397421030581410761 z final -11.441580802014380325 11.441580802014380325 xy final 0.032783828176899731943 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 7.5397421030581410761 z final -11.441580802014380325 11.441580802014380325 xy final 0.032783828176899731943 xz final 0.05174432114191918064 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0895468220107265012 6.0895468220107265012 y final -7.5397421030581410761 7.5397421030581410761 z final -11.441580802014380325 11.441580802014380325 xy final 0.032783828176899731943 xz final 0.05174432114191918064 yz final -0.0083442902364625932965 remap Changing box ... triclinic box = (-6.0895468 -7.5378505 -11.43871) to (6.0895468 7.5378505 11.43871) with tilt (0.032775603 0.05173134 -0.0083421968) triclinic box = (-6.0895468 -7.5397421 -11.43871) to (6.0895468 7.5397421 11.43871) with tilt (0.032775603 0.05173134 -0.0083421968) triclinic box = (-6.0895468 -7.5397421 -11.441581) to (6.0895468 7.5397421 11.441581) with tilt (0.032775603 0.05173134 -0.0083421968) triclinic box = (-6.0895468 -7.5397421 -11.441581) to (6.0895468 7.5397421 11.441581) with tilt (0.032783828 0.05173134 -0.0083421968) triclinic box = (-6.0895468 -7.5397421 -11.441581) to (6.0895468 7.5397421 11.441581) with tilt (0.032783828 0.051744321 -0.0083421968) triclinic box = (-6.0895468 -7.5397421 -11.441581) to (6.0895468 7.5397421 11.441581) with tilt (0.032783828 0.051744321 -0.0083442902) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29456137 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020401769 estimated relative force accuracy = 6.1439323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.21096739 -2.7425215 16317.186 12990.129 14950.848 -90.97593 146.42225 120.56097 -63.24405 16103.811 12820.261 14755.339 -89.786262 144.50752 118.98443 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169134 ave 169134 max 169134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169134 Ave neighs/atom = 480.49432 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14559.803548120533378 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 -6.0910745557844370168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 7.5416336590298067577 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 7.5416336590298067577 z final -11.444451243760997983 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 7.5416336590298067577 z final -11.444451243760997983 11.444451243760997983 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 7.5416336590298067577 z final -11.444451243760997983 11.444451243760997983 xy final 0.032792052920546724271 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 7.5416336590298067577 z final -11.444451243760997983 11.444451243760997983 xy final 0.032792052920546724271 xz final 0.051757302657509218768 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0910745557844370168 6.0910745557844370168 y final -7.5416336590298067577 7.5416336590298067577 z final -11.444451243760997983 11.444451243760997983 xy final 0.032792052920546724271 xz final 0.051757302657509218768 yz final -0.0083463836359198087522 remap Changing box ... triclinic box = (-6.0910746 -7.5397421 -11.441581) to (6.0910746 7.5397421 11.441581) with tilt (0.032783828 0.051744321 -0.0083442902) triclinic box = (-6.0910746 -7.5416337 -11.441581) to (6.0910746 7.5416337 11.441581) with tilt (0.032783828 0.051744321 -0.0083442902) triclinic box = (-6.0910746 -7.5416337 -11.444451) to (6.0910746 7.5416337 11.444451) with tilt (0.032783828 0.051744321 -0.0083442902) triclinic box = (-6.0910746 -7.5416337 -11.444451) to (6.0910746 7.5416337 11.444451) with tilt (0.032792053 0.051744321 -0.0083442902) triclinic box = (-6.0910746 -7.5416337 -11.444451) to (6.0910746 7.5416337 11.444451) with tilt (0.032792053 0.051757303 -0.0083442902) triclinic box = (-6.0910746 -7.5416337 -11.444451) to (6.0910746 7.5416337 11.444451) with tilt (0.032792053 0.051757303 -0.0083463836) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29454917 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020415463 estimated relative force accuracy = 6.1480561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.19593462 -2.7425999 15224.63 12020.278 13893.767 -78.170703 148.83975 111.36609 -63.245857 15025.542 11863.092 13712.082 -77.148486 146.89341 109.90978 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168996 ave 168996 max 168996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168996 Ave neighs/atom = 480.10227 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13533.572143136410887 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 -6.0926022895581475325 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 7.5435252150014715511 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 7.5435252150014715511 z final -11.447321685507613864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 7.5435252150014715511 z final -11.447321685507613864 11.447321685507613864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 7.5435252150014715511 z final -11.447321685507613864 11.447321685507613864 xy final 0.032800277664193709659 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 7.5435252150014715511 z final -11.447321685507613864 11.447321685507613864 xy final 0.032800277664193709659 xz final 0.051770284173099263836 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0926022895581475325 6.0926022895581475325 y final -7.5435252150014715511 7.5435252150014715511 z final -11.447321685507613864 11.447321685507613864 xy final 0.032800277664193709659 xz final 0.051770284173099263836 yz final -0.008348477035377024208 remap Changing box ... triclinic box = (-6.0926023 -7.5416337 -11.444451) to (6.0926023 7.5416337 11.444451) with tilt (0.032792053 0.051757303 -0.0083463836) triclinic box = (-6.0926023 -7.5435252 -11.444451) to (6.0926023 7.5435252 11.444451) with tilt (0.032792053 0.051757303 -0.0083463836) triclinic box = (-6.0926023 -7.5435252 -11.447322) to (6.0926023 7.5435252 11.447322) with tilt (0.032792053 0.051757303 -0.0083463836) triclinic box = (-6.0926023 -7.5435252 -11.447322) to (6.0926023 7.5435252 11.447322) with tilt (0.032800278 0.051757303 -0.0083463836) triclinic box = (-6.0926023 -7.5435252 -11.447322) to (6.0926023 7.5435252 11.447322) with tilt (0.032800278 0.051770284 -0.0083463836) triclinic box = (-6.0926023 -7.5435252 -11.447322) to (6.0926023 7.5435252 11.447322) with tilt (0.032800278 0.051770284 -0.008348477) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29453696 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020429165 estimated relative force accuracy = 6.1521824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.18090317 -2.7426719 14134.638 11052.746 12839.471 -65.44395 151.3279 102.12684 -63.247517 13949.803 10908.213 12671.573 -64.588157 149.34902 100.79135 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168862 ave 168862 max 168862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168862 Ave neighs/atom = 479.72159 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12509.862858124244667 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 -6.0941300233318580482 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 7.5454167709731372327 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 7.5454167709731372327 z final -11.450192127254229746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 7.5454167709731372327 z final -11.450192127254229746 11.450192127254229746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 7.5454167709731372327 z final -11.450192127254229746 11.450192127254229746 xy final 0.032808502407840701987 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 7.5454167709731372327 z final -11.450192127254229746 11.450192127254229746 xy final 0.032808502407840701987 xz final 0.051783265688689308903 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0941300233318580482 6.0941300233318580482 y final -7.5454167709731372327 7.5454167709731372327 z final -11.450192127254229746 11.450192127254229746 xy final 0.032808502407840701987 xz final 0.051783265688689308903 yz final -0.0083505704348342396637 remap Changing box ... triclinic box = (-6.09413 -7.5435252 -11.447322) to (6.09413 7.5435252 11.447322) with tilt (0.032800278 0.051770284 -0.008348477) triclinic box = (-6.09413 -7.5454168 -11.447322) to (6.09413 7.5454168 11.447322) with tilt (0.032800278 0.051770284 -0.008348477) triclinic box = (-6.09413 -7.5454168 -11.450192) to (6.09413 7.5454168 11.450192) with tilt (0.032800278 0.051770284 -0.008348477) triclinic box = (-6.09413 -7.5454168 -11.450192) to (6.09413 7.5454168 11.450192) with tilt (0.032808502 0.051770284 -0.008348477) triclinic box = (-6.09413 -7.5454168 -11.450192) to (6.09413 7.5454168 11.450192) with tilt (0.032808502 0.051783266 -0.008348477) triclinic box = (-6.09413 -7.5454168 -11.450192) to (6.09413 7.5454168 11.450192) with tilt (0.032808502 0.051783266 -0.0083505704) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29452476 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020442876 estimated relative force accuracy = 6.1563114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.16587157 -2.7427383 13047.129 10087.594 11787.298 -52.646111 153.62317 93.105332 -63.249048 12876.516 9955.6812 11633.158 -51.957672 151.61428 91.887819 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168738 ave 168738 max 168738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168738 Ave neighs/atom = 479.36932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11488.451766685948314 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 -6.095657757105569452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 7.5473083269448029142 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 7.5473083269448029142 z final -11.453062569000847404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 7.5473083269448029142 z final -11.453062569000847404 11.453062569000847404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 7.5473083269448029142 z final -11.453062569000847404 11.453062569000847404 xy final 0.032816727151487687375 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 7.5473083269448029142 z final -11.453062569000847404 11.453062569000847404 xy final 0.032816727151487687375 xz final 0.051796247204279360909 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.095657757105569452 6.095657757105569452 y final -7.5473083269448029142 7.5473083269448029142 z final -11.453062569000847404 11.453062569000847404 xy final 0.032816727151487687375 xz final 0.051796247204279360909 yz final -0.0083526638342914568541 remap Changing box ... triclinic box = (-6.0956578 -7.5454168 -11.450192) to (6.0956578 7.5454168 11.450192) with tilt (0.032808502 0.051783266 -0.0083505704) triclinic box = (-6.0956578 -7.5473083 -11.450192) to (6.0956578 7.5473083 11.450192) with tilt (0.032808502 0.051783266 -0.0083505704) triclinic box = (-6.0956578 -7.5473083 -11.453063) to (6.0956578 7.5473083 11.453063) with tilt (0.032808502 0.051783266 -0.0083505704) triclinic box = (-6.0956578 -7.5473083 -11.453063) to (6.0956578 7.5473083 11.453063) with tilt (0.032816727 0.051783266 -0.0083505704) triclinic box = (-6.0956578 -7.5473083 -11.453063) to (6.0956578 7.5473083 11.453063) with tilt (0.032816727 0.051796247 -0.0083505704) triclinic box = (-6.0956578 -7.5473083 -11.453063) to (6.0956578 7.5473083 11.453063) with tilt (0.032816727 0.051796247 -0.0083526638) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29451256 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020456595 estimated relative force accuracy = 6.1604429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.15084096 -2.7427974 11962.278 9124.9047 10738.552 -39.961923 156.14844 83.89442 -63.250411 11805.851 9005.5808 10598.126 -39.439351 154.10653 82.797356 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168622 ave 168622 max 168622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168622 Ave neighs/atom = 479.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10469.852650508648367 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 -6.0971854908792799677 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 7.5491998829164677076 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 7.5491998829164677076 z final -11.455933010747465062 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 7.5491998829164677076 z final -11.455933010747465062 11.455933010747465062 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 7.5491998829164677076 z final -11.455933010747465062 11.455933010747465062 xy final 0.032824951895134679702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 7.5491998829164677076 z final -11.455933010747465062 11.455933010747465062 xy final 0.032824951895134679702 xz final 0.051809228719869399038 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0971854908792799677 6.0971854908792799677 y final -7.5491998829164677076 7.5491998829164677076 z final -11.455933010747465062 11.455933010747465062 xy final 0.032824951895134679702 xz final 0.051809228719869399038 yz final -0.0083547572337486723099 remap Changing box ... triclinic box = (-6.0971855 -7.5473083 -11.453063) to (6.0971855 7.5473083 11.453063) with tilt (0.032816727 0.051796247 -0.0083526638) triclinic box = (-6.0971855 -7.5491999 -11.453063) to (6.0971855 7.5491999 11.453063) with tilt (0.032816727 0.051796247 -0.0083526638) triclinic box = (-6.0971855 -7.5491999 -11.455933) to (6.0971855 7.5491999 11.455933) with tilt (0.032816727 0.051796247 -0.0083526638) triclinic box = (-6.0971855 -7.5491999 -11.455933) to (6.0971855 7.5491999 11.455933) with tilt (0.032824952 0.051796247 -0.0083526638) triclinic box = (-6.0971855 -7.5491999 -11.455933) to (6.0971855 7.5491999 11.455933) with tilt (0.032824952 0.051809229 -0.0083526638) triclinic box = (-6.0971855 -7.5491999 -11.455933) to (6.0971855 7.5491999 11.455933) with tilt (0.032824952 0.051809229 -0.0083547572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29450036 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020470323 estimated relative force accuracy = 6.1645769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.13581137 -2.7428513 10879.8 8164.5883 9691.5371 -27.185646 158.62088 74.588062 -63.251655 10737.527 8057.8221 9564.8034 -26.830146 156.54664 73.612694 Loop time of 6.22e-07 on 1 procs for 0 steps with 352 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168492 ave 168492 max 168492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168492 Ave neighs/atom = 478.67045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9453.3843079431753722 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 -6.0987132246529904833 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 7.5510914388881333892 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 7.5510914388881333892 z final -11.458803452494080943 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 7.5510914388881333892 z final -11.458803452494080943 11.458803452494080943 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 7.5510914388881333892 z final -11.458803452494080943 11.458803452494080943 xy final 0.032833176638781665091 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 7.5510914388881333892 z final -11.458803452494080943 11.458803452494080943 xy final 0.032833176638781665091 xz final 0.051822210235459444105 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.0987132246529904833 6.0987132246529904833 y final -7.5510914388881333892 7.5510914388881333892 z final -11.458803452494080943 11.458803452494080943 xy final 0.032833176638781665091 xz final 0.051822210235459444105 yz final -0.0083568506332058877656 remap Changing box ... triclinic box = (-6.0987132 -7.5491999 -11.455933) to (6.0987132 7.5491999 11.455933) with tilt (0.032824952 0.051809229 -0.0083547572) triclinic box = (-6.0987132 -7.5510914 -11.455933) to (6.0987132 7.5510914 11.455933) with tilt (0.032824952 0.051809229 -0.0083547572) triclinic box = (-6.0987132 -7.5510914 -11.458803) to (6.0987132 7.5510914 11.458803) with tilt (0.032824952 0.051809229 -0.0083547572) triclinic box = (-6.0987132 -7.5510914 -11.458803) to (6.0987132 7.5510914 11.458803) with tilt (0.032833177 0.051809229 -0.0083547572) triclinic box = (-6.0987132 -7.5510914 -11.458803) to (6.0987132 7.5510914 11.458803) with tilt (0.032833177 0.05182221 -0.0083547572) triclinic box = (-6.0987132 -7.5510914 -11.458803) to (6.0987132 7.5510914 11.458803) with tilt (0.032833177 0.05182221 -0.0083568506) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29448816 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020484059 estimated relative force accuracy = 6.1687135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.12078178 -2.7429006 9799.7893 7206.5176 8645.9773 -14.494794 160.95269 65.511688 -63.252792 9671.6401 7112.2799 8532.9162 -14.30525 158.84796 64.655009 Loop time of 7.22e-07 on 1 procs for 0 steps with 352 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168366 ave 168366 max 168366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168366 Ave neighs/atom = 478.3125 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8438.9453765556045255 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 -6.100240958426700999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 7.5529829948597981826 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 7.5529829948597981826 z final -11.461673894240696825 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 7.5529829948597981826 z final -11.461673894240696825 11.461673894240696825 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 7.5529829948597981826 z final -11.461673894240696825 11.461673894240696825 xy final 0.032841401382428657418 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 7.5529829948597981826 z final -11.461673894240696825 11.461673894240696825 xy final 0.032841401382428657418 xz final 0.051835191751049489173 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.100240958426700999 6.100240958426700999 y final -7.5529829948597981826 7.5529829948597981826 z final -11.461673894240696825 11.461673894240696825 xy final 0.032841401382428657418 xz final 0.051835191751049489173 yz final -0.0083589440326631032213 remap Changing box ... triclinic box = (-6.100241 -7.5510914 -11.458803) to (6.100241 7.5510914 11.458803) with tilt (0.032833177 0.05182221 -0.0083568506) triclinic box = (-6.100241 -7.552983 -11.458803) to (6.100241 7.552983 11.458803) with tilt (0.032833177 0.05182221 -0.0083568506) triclinic box = (-6.100241 -7.552983 -11.461674) to (6.100241 7.552983 11.461674) with tilt (0.032833177 0.05182221 -0.0083568506) triclinic box = (-6.100241 -7.552983 -11.461674) to (6.100241 7.552983 11.461674) with tilt (0.032841401 0.05182221 -0.0083568506) triclinic box = (-6.100241 -7.552983 -11.461674) to (6.100241 7.552983 11.461674) with tilt (0.032841401 0.051835192 -0.0083568506) triclinic box = (-6.100241 -7.552983 -11.461674) to (6.100241 7.552983 11.461674) with tilt (0.032841401 0.051835192 -0.008358944) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29447596 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020497804 estimated relative force accuracy = 6.1728527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.1057535 -2.742943 8722.3556 6250.7075 7603.7014 -1.7916868 163.33369 56.414487 -63.253769 8608.2957 6168.9687 7504.2698 -1.7682574 161.19782 55.67677 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168250 ave 168250 max 168250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168250 Ave neighs/atom = 477.98295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7427.1780516784365318 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 -6.1017686922004115146 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 7.5548745508314647523 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 7.5548745508314647523 z final -11.464544335987314483 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 7.5548745508314647523 z final -11.464544335987314483 11.464544335987314483 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 7.5548745508314647523 z final -11.464544335987314483 11.464544335987314483 xy final 0.032849626126075649746 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 7.5548745508314647523 z final -11.464544335987314483 11.464544335987314483 xy final 0.032849626126075649746 xz final 0.051848173266639541179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1017686922004115146 6.1017686922004115146 y final -7.5548745508314647523 7.5548745508314647523 z final -11.464544335987314483 11.464544335987314483 xy final 0.032849626126075649746 xz final 0.051848173266639541179 yz final -0.0083610374321203204118 remap Changing box ... triclinic box = (-6.1017687 -7.552983 -11.461674) to (6.1017687 7.552983 11.461674) with tilt (0.032841401 0.051835192 -0.008358944) triclinic box = (-6.1017687 -7.5548746 -11.461674) to (6.1017687 7.5548746 11.461674) with tilt (0.032841401 0.051835192 -0.008358944) triclinic box = (-6.1017687 -7.5548746 -11.464544) to (6.1017687 7.5548746 11.464544) with tilt (0.032841401 0.051835192 -0.008358944) triclinic box = (-6.1017687 -7.5548746 -11.464544) to (6.1017687 7.5548746 11.464544) with tilt (0.032849626 0.051835192 -0.008358944) triclinic box = (-6.1017687 -7.5548746 -11.464544) to (6.1017687 7.5548746 11.464544) with tilt (0.032849626 0.051848173 -0.008358944) triclinic box = (-6.1017687 -7.5548746 -11.464544) to (6.1017687 7.5548746 11.464544) with tilt (0.032849626 0.051848173 -0.0083610374) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29446376 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020511557 estimated relative force accuracy = 6.1769944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.090726095 -2.7429795 7647.4278 5297.3165 6563.6368 10.830646 165.87864 47.333847 -63.254611 7547.4244 5228.0449 6477.8058 10.689016 163.70949 46.714875 Loop time of 6.51e-07 on 1 procs for 0 steps with 352 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168110 ave 168110 max 168110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168110 Ave neighs/atom = 477.58523 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6417.7583840923525713 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 -6.1032964259741220303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 7.5567661068031295457 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 7.5567661068031295457 z final -11.467414777733932141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 7.5567661068031295457 z final -11.467414777733932141 11.467414777733932141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 7.5567661068031295457 z final -11.467414777733932141 11.467414777733932141 xy final 0.032857850869722635134 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 7.5567661068031295457 z final -11.467414777733932141 11.467414777733932141 xy final 0.032857850869722635134 xz final 0.051861154782229579308 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1032964259741220303 6.1032964259741220303 y final -7.5567661068031295457 7.5567661068031295457 z final -11.467414777733932141 11.467414777733932141 xy final 0.032857850869722635134 xz final 0.051861154782229579308 yz final -0.0083631308315775358675 remap Changing box ... triclinic box = (-6.1032964 -7.5548746 -11.464544) to (6.1032964 7.5548746 11.464544) with tilt (0.032849626 0.051848173 -0.0083610374) triclinic box = (-6.1032964 -7.5567661 -11.464544) to (6.1032964 7.5567661 11.464544) with tilt (0.032849626 0.051848173 -0.0083610374) triclinic box = (-6.1032964 -7.5567661 -11.467415) to (6.1032964 7.5567661 11.467415) with tilt (0.032849626 0.051848173 -0.0083610374) triclinic box = (-6.1032964 -7.5567661 -11.467415) to (6.1032964 7.5567661 11.467415) with tilt (0.032857851 0.051848173 -0.0083610374) triclinic box = (-6.1032964 -7.5567661 -11.467415) to (6.1032964 7.5567661 11.467415) with tilt (0.032857851 0.051861155 -0.0083610374) triclinic box = (-6.1032964 -7.5567661 -11.467415) to (6.1032964 7.5567661 11.467415) with tilt (0.032857851 0.051861155 -0.0083631308) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29445156 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020525319 estimated relative force accuracy = 6.1811387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.075700096 -2.7430097 6575.4307 4346.5103 5525.587 23.784202 168.43224 38.457247 -63.255307 6489.4455 4289.6721 5453.3304 23.473182 166.2297 37.954352 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167972 ave 167972 max 167972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167972 Ave neighs/atom = 477.19318 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5410.8159965725735674 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 -6.104824159747832546 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 7.5586576627747943391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 7.5586576627747943391 z final -11.470285219480548022 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 7.5586576627747943391 z final -11.470285219480548022 11.470285219480548022 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 7.5586576627747943391 z final -11.470285219480548022 11.470285219480548022 xy final 0.032866075613369627462 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 7.5586576627747943391 z final -11.470285219480548022 11.470285219480548022 xy final 0.032866075613369627462 xz final 0.051874136297819624375 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.104824159747832546 6.104824159747832546 y final -7.5586576627747943391 7.5586576627747943391 z final -11.470285219480548022 11.470285219480548022 xy final 0.032866075613369627462 xz final 0.051874136297819624375 yz final -0.0083652242310347513232 remap Changing box ... triclinic box = (-6.1048242 -7.5567661 -11.467415) to (6.1048242 7.5567661 11.467415) with tilt (0.032857851 0.051861155 -0.0083631308) triclinic box = (-6.1048242 -7.5586577 -11.467415) to (6.1048242 7.5586577 11.467415) with tilt (0.032857851 0.051861155 -0.0083631308) triclinic box = (-6.1048242 -7.5586577 -11.470285) to (6.1048242 7.5586577 11.470285) with tilt (0.032857851 0.051861155 -0.0083631308) triclinic box = (-6.1048242 -7.5586577 -11.470285) to (6.1048242 7.5586577 11.470285) with tilt (0.032866076 0.051861155 -0.0083631308) triclinic box = (-6.1048242 -7.5586577 -11.470285) to (6.1048242 7.5586577 11.470285) with tilt (0.032866076 0.051874136 -0.0083631308) triclinic box = (-6.1048242 -7.5586577 -11.470285) to (6.1048242 7.5586577 11.470285) with tilt (0.032866076 0.051874136 -0.0083652242) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29443936 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020539089 estimated relative force accuracy = 6.1852856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.06066233 -2.7430358 5505.5463 3397.5701 4489.3246 36.363202 170.50736 29.600287 -63.255908 5433.5517 3353.141 4430.6189 35.88769 168.27768 29.213212 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167816 ave 167816 max 167816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167816 Ave neighs/atom = 476.75 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4405.7705463206157219 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 -6.1063518935215430616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 7.5605492187464600207 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 7.5605492187464600207 z final -11.473155661227163904 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 7.5605492187464600207 z final -11.473155661227163904 11.473155661227163904 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 7.5605492187464600207 z final -11.473155661227163904 11.473155661227163904 xy final 0.03287430035701661285 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 7.5605492187464600207 z final -11.473155661227163904 11.473155661227163904 xy final 0.03287430035701661285 xz final 0.051887117813409669442 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1063518935215430616 6.1063518935215430616 y final -7.5605492187464600207 7.5605492187464600207 z final -11.473155661227163904 11.473155661227163904 xy final 0.03287430035701661285 xz final 0.051887117813409669442 yz final -0.0083673176304919667789 remap Changing box ... triclinic box = (-6.1063519 -7.5586577 -11.470285) to (6.1063519 7.5586577 11.470285) with tilt (0.032866076 0.051874136 -0.0083652242) triclinic box = (-6.1063519 -7.5605492 -11.470285) to (6.1063519 7.5605492 11.470285) with tilt (0.032866076 0.051874136 -0.0083652242) triclinic box = (-6.1063519 -7.5605492 -11.473156) to (6.1063519 7.5605492 11.473156) with tilt (0.032866076 0.051874136 -0.0083652242) triclinic box = (-6.1063519 -7.5605492 -11.473156) to (6.1063519 7.5605492 11.473156) with tilt (0.0328743 0.051874136 -0.0083652242) triclinic box = (-6.1063519 -7.5605492 -11.473156) to (6.1063519 7.5605492 11.473156) with tilt (0.0328743 0.051887118 -0.0083652242) triclinic box = (-6.1063519 -7.5605492 -11.473156) to (6.1063519 7.5605492 11.473156) with tilt (0.0328743 0.051887118 -0.0083673176) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29442717 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020552868 estimated relative force accuracy = 6.189435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.045637002 -2.743054 4438.7771 2451.5214 3455.7229 49.480305 172.59994 20.397993 -63.256329 4380.7324 2419.4635 3410.5333 48.833264 170.3429 20.131254 Loop time of 6.42e-07 on 1 procs for 0 steps with 352 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167688 ave 167688 max 167688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167688 Ave neighs/atom = 476.38636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3403.5764017692295056 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 -6.1078796272952544655 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 7.5624407747181257022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 7.5624407747181257022 z final -11.476026102973781562 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 7.5624407747181257022 z final -11.476026102973781562 11.476026102973781562 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 7.5624407747181257022 z final -11.476026102973781562 11.476026102973781562 xy final 0.032882525100663605178 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 7.5624407747181257022 z final -11.476026102973781562 11.476026102973781562 xy final 0.032882525100663605178 xz final 0.05190009932899971451 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1078796272952544655 6.1078796272952544655 y final -7.5624407747181257022 7.5624407747181257022 z final -11.476026102973781562 11.476026102973781562 xy final 0.032882525100663605178 xz final 0.05190009932899971451 yz final -0.0083694110299491839694 remap Changing box ... triclinic box = (-6.1078796 -7.5605492 -11.473156) to (6.1078796 7.5605492 11.473156) with tilt (0.0328743 0.051887118 -0.0083673176) triclinic box = (-6.1078796 -7.5624408 -11.473156) to (6.1078796 7.5624408 11.473156) with tilt (0.0328743 0.051887118 -0.0083673176) triclinic box = (-6.1078796 -7.5624408 -11.476026) to (6.1078796 7.5624408 11.476026) with tilt (0.0328743 0.051887118 -0.0083673176) triclinic box = (-6.1078796 -7.5624408 -11.476026) to (6.1078796 7.5624408 11.476026) with tilt (0.032882525 0.051887118 -0.0083673176) triclinic box = (-6.1078796 -7.5624408 -11.476026) to (6.1078796 7.5624408 11.476026) with tilt (0.032882525 0.051900099 -0.0083673176) triclinic box = (-6.1078796 -7.5624408 -11.476026) to (6.1078796 7.5624408 11.476026) with tilt (0.032882525 0.051900099 -0.008369411) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29441497 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020566655 estimated relative force accuracy = 6.193587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.030613041 -2.7430683 3373.7915 1507.3325 2424.0165 62.029865 175.21606 11.193377 -63.256657 3329.6734 1487.6215 2392.3183 61.218717 172.92481 11.047005 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167566 ave 167566 max 167566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167566 Ave neighs/atom = 476.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2403.2043857583867066 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 -6.1094073610689649811 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 7.5643323306897913838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 7.5643323306897913838 z final -11.47889654472039922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 7.5643323306897913838 z final -11.47889654472039922 11.47889654472039922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 7.5643323306897913838 z final -11.47889654472039922 11.47889654472039922 xy final 0.032890749844310597505 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 7.5643323306897913838 z final -11.47889654472039922 11.47889654472039922 xy final 0.032890749844310597505 xz final 0.051913080844589759577 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1094073610689649811 6.1094073610689649811 y final -7.5643323306897913838 7.5643323306897913838 z final -11.47889654472039922 11.47889654472039922 xy final 0.032890749844310597505 xz final 0.051913080844589759577 yz final -0.0083715044294063994251 remap Changing box ... triclinic box = (-6.1094074 -7.5624408 -11.476026) to (6.1094074 7.5624408 11.476026) with tilt (0.032882525 0.051900099 -0.008369411) triclinic box = (-6.1094074 -7.5643323 -11.476026) to (6.1094074 7.5643323 11.476026) with tilt (0.032882525 0.051900099 -0.008369411) triclinic box = (-6.1094074 -7.5643323 -11.478897) to (6.1094074 7.5643323 11.478897) with tilt (0.032882525 0.051900099 -0.008369411) triclinic box = (-6.1094074 -7.5643323 -11.478897) to (6.1094074 7.5643323 11.478897) with tilt (0.03289075 0.051900099 -0.008369411) triclinic box = (-6.1094074 -7.5643323 -11.478897) to (6.1094074 7.5643323 11.478897) with tilt (0.03289075 0.051913081 -0.008369411) triclinic box = (-6.1094074 -7.5643323 -11.478897) to (6.1094074 7.5643323 11.478897) with tilt (0.03289075 0.051913081 -0.0083715044) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29440278 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020580451 estimated relative force accuracy = 6.1977416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.01558931 -2.7430767 2311.7523 565.82369 1393.6964 75.042279 177.74467 2.0770346 -63.256853 2281.5221 558.42456 1375.4714 74.060972 175.42035 2.0498738 Loop time of 7.11e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167456 ave 167456 max 167456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167456 Ave neighs/atom = 475.72727 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1405.1393629148462878 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 -6.1109350948426754968 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final 0.032898974587957582894 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final 0.032898974587957582894 xz final 0.051926062360179804644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final 0.032898974587957582894 xz final 0.051926062360179804644 yz final -0.0083735978288636148809 remap Changing box ... triclinic box = (-6.1109351 -7.5643323 -11.478897) to (6.1109351 7.5643323 11.478897) with tilt (0.03289075 0.051913081 -0.0083715044) triclinic box = (-6.1109351 -7.5662239 -11.478897) to (6.1109351 7.5662239 11.478897) with tilt (0.03289075 0.051913081 -0.0083715044) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.03289075 0.051913081 -0.0083715044) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.032898975 0.051913081 -0.0083715044) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.032898975 0.051926062 -0.0083715044) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.032898975 0.051926062 -0.0083735978) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29439058 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020594255 estimated relative force accuracy = 6.2018987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.0027195205 -2.7430784 1252.2818 -373.51887 366.53219 87.981061 179.86845 -6.8601809 -63.256891 1235.906 -368.63446 361.73915 86.830556 177.51636 -6.7704721 Loop time of 6.52e-07 on 1 procs for 0 steps with 352 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167302 ave 167302 max 167302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167302 Ave neighs/atom = 475.28977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 409.67022710525992579 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 -6.1124628286163869006 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 7.5681154426331218588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 7.5681154426331218588 z final -11.484637428213632759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 7.5681154426331218588 z final -11.484637428213632759 11.484637428213632759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 7.5681154426331218588 z final -11.484637428213632759 11.484637428213632759 xy final 0.032907199331604575221 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 7.5681154426331218588 z final -11.484637428213632759 11.484637428213632759 xy final 0.032907199331604575221 xz final 0.051939043875769856651 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1124628286163869006 6.1124628286163869006 y final -7.5681154426331218588 7.5681154426331218588 z final -11.484637428213632759 11.484637428213632759 xy final 0.032907199331604575221 xz final 0.051939043875769856651 yz final -0.0083756912283208320713 remap Changing box ... triclinic box = (-6.1124628 -7.5662239 -11.481767) to (6.1124628 7.5662239 11.481767) with tilt (0.032898975 0.051926062 -0.0083735978) triclinic box = (-6.1124628 -7.5681154 -11.481767) to (6.1124628 7.5681154 11.481767) with tilt (0.032898975 0.051926062 -0.0083735978) triclinic box = (-6.1124628 -7.5681154 -11.484637) to (6.1124628 7.5681154 11.484637) with tilt (0.032898975 0.051926062 -0.0083735978) triclinic box = (-6.1124628 -7.5681154 -11.484637) to (6.1124628 7.5681154 11.484637) with tilt (0.032907199 0.051926062 -0.0083735978) triclinic box = (-6.1124628 -7.5681154 -11.484637) to (6.1124628 7.5681154 11.484637) with tilt (0.032907199 0.051939044 -0.0083735978) triclinic box = (-6.1124628 -7.5681154 -11.484637) to (6.1124628 7.5681154 11.484637) with tilt (0.032907199 0.051939044 -0.0083756912) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29437839 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020608068 estimated relative force accuracy = 6.2060584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.014985226 -2.7430766 194.54773 -1310.7375 -659.49574 100.51061 182.39014 -16.054681 -63.256851 192.00368 -1293.5973 -650.87169 99.196261 180.00507 -15.844739 Loop time of 6.12e-07 on 1 procs for 0 steps with 352 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167206 ave 167206 max 167206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167206 Ave neighs/atom = 475.01705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 7.5700069986047866522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 7.5700069986047866522 z final -11.487507869960248641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 7.5700069986047866522 z final -11.487507869960248641 11.487507869960248641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 7.5700069986047866522 z final -11.487507869960248641 11.487507869960248641 xy final 0.032915424075251560609 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 7.5700069986047866522 z final -11.487507869960248641 11.487507869960248641 xy final 0.032915424075251560609 xz final 0.051952025391359894779 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1139905623900965281 6.1139905623900965281 y final -7.5700069986047866522 7.5700069986047866522 z final -11.487507869960248641 11.487507869960248641 xy final 0.032915424075251560609 xz final 0.051952025391359894779 yz final -0.0083777846277780457923 remap Changing box ... triclinic box = (-6.1139906 -7.5681154 -11.484637) to (6.1139906 7.5681154 11.484637) with tilt (0.032907199 0.051939044 -0.0083756912) triclinic box = (-6.1139906 -7.570007 -11.484637) to (6.1139906 7.570007 11.484637) with tilt (0.032907199 0.051939044 -0.0083756912) triclinic box = (-6.1139906 -7.570007 -11.487508) to (6.1139906 7.570007 11.487508) with tilt (0.032907199 0.051939044 -0.0083756912) triclinic box = (-6.1139906 -7.570007 -11.487508) to (6.1139906 7.570007 11.487508) with tilt (0.032915424 0.051939044 -0.0083756912) triclinic box = (-6.1139906 -7.570007 -11.487508) to (6.1139906 7.570007 11.487508) with tilt (0.032915424 0.051952025 -0.0083756912) triclinic box = (-6.1139906 -7.570007 -11.487508) to (6.1139906 7.570007 11.487508) with tilt (0.032915424 0.051952025 -0.0083777846) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29436619 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020621889 estimated relative force accuracy = 6.2102206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.02960241 -2.7430686 -860.72991 -2245.6454 -1682.9422 112.99639 184.78083 -25.055518 -63.256665 -849.47437 -2216.2796 -1660.9348 111.51876 182.3645 -24.727874 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167090 ave 167090 max 167090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167090 Ave neighs/atom = 474.6875 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 7.5718985545764523337 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 7.5718985545764523337 z final -11.490378311706866299 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 7.5718985545764523337 z final -11.490378311706866299 11.490378311706866299 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 7.5718985545764523337 z final -11.490378311706866299 11.490378311706866299 xy final 0.032923648818898552937 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 7.5718985545764523337 z final -11.490378311706866299 11.490378311706866299 xy final 0.032923648818898552937 xz final 0.051965006906949939847 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.115518296163807932 6.115518296163807932 y final -7.5718985545764523337 7.5718985545764523337 z final -11.490378311706866299 11.490378311706866299 xy final 0.032923648818898552937 xz final 0.051965006906949939847 yz final -0.0083798780272352629828 remap Changing box ... triclinic box = (-6.1155183 -7.570007 -11.487508) to (6.1155183 7.570007 11.487508) with tilt (0.032915424 0.051952025 -0.0083777846) triclinic box = (-6.1155183 -7.5718986 -11.487508) to (6.1155183 7.5718986 11.487508) with tilt (0.032915424 0.051952025 -0.0083777846) triclinic box = (-6.1155183 -7.5718986 -11.490378) to (6.1155183 7.5718986 11.490378) with tilt (0.032915424 0.051952025 -0.0083777846) triclinic box = (-6.1155183 -7.5718986 -11.490378) to (6.1155183 7.5718986 11.490378) with tilt (0.032923649 0.051952025 -0.0083777846) triclinic box = (-6.1155183 -7.5718986 -11.490378) to (6.1155183 7.5718986 11.490378) with tilt (0.032923649 0.051965007 -0.0083777846) triclinic box = (-6.1155183 -7.5718986 -11.490378) to (6.1155183 7.5718986 11.490378) with tilt (0.032923649 0.051965007 -0.008379878) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.294354 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020635719 estimated relative force accuracy = 6.2143854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.044498975 -2.743054 -1913.2094 -3178.3715 -2703.7753 125.76474 187.39622 -33.742583 -63.256328 -1888.1908 -3136.8088 -2668.4188 124.12014 184.94568 -33.30134 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166978 ave 166978 max 166978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166978 Ave neighs/atom = 474.36932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 7.5737901105481171271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 7.5737901105481171271 z final -11.493248753453480404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 7.5737901105481171271 z final -11.493248753453480404 11.493248753453480404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 7.5737901105481171271 z final -11.493248753453480404 11.493248753453480404 xy final 0.032931873562545538325 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 7.5737901105481171271 z final -11.493248753453480404 11.493248753453480404 xy final 0.032931873562545538325 xz final 0.051977988422539977975 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1170460299375175595 6.1170460299375175595 y final -7.5737901105481171271 7.5737901105481171271 z final -11.493248753453480404 11.493248753453480404 xy final 0.032931873562545538325 xz final 0.051977988422539977975 yz final -0.0083819714266924784385 remap Changing box ... triclinic box = (-6.117046 -7.5718986 -11.490378) to (6.117046 7.5718986 11.490378) with tilt (0.032923649 0.051965007 -0.008379878) triclinic box = (-6.117046 -7.5737901 -11.490378) to (6.117046 7.5737901 11.490378) with tilt (0.032923649 0.051965007 -0.008379878) triclinic box = (-6.117046 -7.5737901 -11.493249) to (6.117046 7.5737901 11.493249) with tilt (0.032923649 0.051965007 -0.008379878) triclinic box = (-6.117046 -7.5737901 -11.493249) to (6.117046 7.5737901 11.493249) with tilt (0.032931874 0.051965007 -0.008379878) triclinic box = (-6.117046 -7.5737901 -11.493249) to (6.117046 7.5737901 11.493249) with tilt (0.032931874 0.051977988 -0.008379878) triclinic box = (-6.117046 -7.5737901 -11.493249) to (6.117046 7.5737901 11.493249) with tilt (0.032931874 0.051977988 -0.0083819714) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29434181 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020649557 estimated relative force accuracy = 6.2185528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.059519881 -2.7430348 -2963.5927 -4109.0847 -3722.8744 138.39332 189.88072 -42.660335 -63.255886 -2924.8386 -4055.3513 -3674.1914 136.58359 187.3977 -42.102477 Loop time of 6.42e-07 on 1 procs for 0 steps with 352 atoms 155.8% 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 | | 6.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166862 ave 166862 max 166862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166862 Ave neighs/atom = 474.03977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 7.5756816665197828087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 7.5756816665197828087 z final -11.496119195200098062 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 7.5756816665197828087 z final -11.496119195200098062 11.496119195200098062 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 7.5756816665197828087 z final -11.496119195200098062 11.496119195200098062 xy final 0.032940098306192530653 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 7.5756816665197828087 z final -11.496119195200098062 11.496119195200098062 xy final 0.032940098306192530653 xz final 0.051990969938130029981 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1185737637112289633 6.1185737637112289633 y final -7.5756816665197828087 7.5756816665197828087 z final -11.496119195200098062 11.496119195200098062 xy final 0.032940098306192530653 xz final 0.051990969938130029981 yz final -0.0083840648261496938942 remap Changing box ... triclinic box = (-6.1185738 -7.5737901 -11.493249) to (6.1185738 7.5737901 11.493249) with tilt (0.032931874 0.051977988 -0.0083819714) triclinic box = (-6.1185738 -7.5756817 -11.493249) to (6.1185738 7.5756817 11.493249) with tilt (0.032931874 0.051977988 -0.0083819714) triclinic box = (-6.1185738 -7.5756817 -11.496119) to (6.1185738 7.5756817 11.496119) with tilt (0.032931874 0.051977988 -0.0083819714) triclinic box = (-6.1185738 -7.5756817 -11.496119) to (6.1185738 7.5756817 11.496119) with tilt (0.032940098 0.051977988 -0.0083819714) triclinic box = (-6.1185738 -7.5756817 -11.496119) to (6.1185738 7.5756817 11.496119) with tilt (0.032940098 0.05199097 -0.0083819714) triclinic box = (-6.1185738 -7.5756817 -11.496119) to (6.1185738 7.5756817 11.496119) with tilt (0.032940098 0.05199097 -0.0083840648) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29432962 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020663404 estimated relative force accuracy = 6.2227228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.074556305 -2.7430075 -4011.366 -5037.3282 -4738.3494 150.92153 192.32134 -51.730968 -63.255257 -3958.9105 -4971.4564 -4676.3873 148.94797 189.80641 -51.054496 Loop time of 5.92e-07 on 1 procs for 0 steps with 352 atoms 337.8% 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 | | 5.92e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166734 ave 166734 max 166734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166734 Ave neighs/atom = 473.67614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 7.5775732224914484902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 7.5775732224914484902 z final -11.49898963694671572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 7.5775732224914484902 z final -11.49898963694671572 11.49898963694671572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 7.5775732224914484902 z final -11.49898963694671572 11.49898963694671572 xy final 0.03294832304983952298 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 7.5775732224914484902 z final -11.49898963694671572 11.49898963694671572 xy final 0.03294832304983952298 xz final 0.052003951453720075049 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.120101497484939479 6.120101497484939479 y final -7.5775732224914484902 7.5775732224914484902 z final -11.49898963694671572 11.49898963694671572 xy final 0.03294832304983952298 xz final 0.052003951453720075049 yz final -0.0083861582256069110847 remap Changing box ... triclinic box = (-6.1201015 -7.5756817 -11.496119) to (6.1201015 7.5756817 11.496119) with tilt (0.032940098 0.05199097 -0.0083840648) triclinic box = (-6.1201015 -7.5775732 -11.496119) to (6.1201015 7.5775732 11.496119) with tilt (0.032940098 0.05199097 -0.0083840648) triclinic box = (-6.1201015 -7.5775732 -11.49899) to (6.1201015 7.5775732 11.49899) with tilt (0.032940098 0.05199097 -0.0083840648) triclinic box = (-6.1201015 -7.5775732 -11.49899) to (6.1201015 7.5775732 11.49899) with tilt (0.032948323 0.05199097 -0.0083840648) triclinic box = (-6.1201015 -7.5775732 -11.49899) to (6.1201015 7.5775732 11.49899) with tilt (0.032948323 0.052003951 -0.0083840648) triclinic box = (-6.1201015 -7.5775732 -11.49899) to (6.1201015 7.5775732 11.49899) with tilt (0.032948323 0.052003951 -0.0083861582) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29431743 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020677259 estimated relative force accuracy = 6.2268953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.089562978 -2.7429749 -5056.338 -5962.7834 -5752.8903 163.37464 195.24001 -60.587617 -63.254504 -4990.2176 -5884.8096 -5677.6613 161.23823 192.68691 -59.795329 Loop time of 6.81e-07 on 1 procs for 0 steps with 352 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166608 ave 166608 max 166608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166608 Ave neighs/atom = 473.31818 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 7.5794647784631132836 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 7.5794647784631132836 z final -11.501860078693331602 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 7.5794647784631132836 z final -11.501860078693331602 11.501860078693331602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 7.5794647784631132836 z final -11.501860078693331602 11.501860078693331602 xy final 0.032956547793486508369 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 7.5794647784631132836 z final -11.501860078693331602 11.501860078693331602 xy final 0.032956547793486508369 xz final 0.052016932969310113177 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1216292312586499946 6.1216292312586499946 y final -7.5794647784631132836 7.5794647784631132836 z final -11.501860078693331602 11.501860078693331602 xy final 0.032956547793486508369 xz final 0.052016932969310113177 yz final -0.0083882516250641248057 remap Changing box ... triclinic box = (-6.1216292 -7.5775732 -11.49899) to (6.1216292 7.5775732 11.49899) with tilt (0.032948323 0.052003951 -0.0083861582) triclinic box = (-6.1216292 -7.5794648 -11.49899) to (6.1216292 7.5794648 11.49899) with tilt (0.032948323 0.052003951 -0.0083861582) triclinic box = (-6.1216292 -7.5794648 -11.50186) to (6.1216292 7.5794648 11.50186) with tilt (0.032948323 0.052003951 -0.0083861582) triclinic box = (-6.1216292 -7.5794648 -11.50186) to (6.1216292 7.5794648 11.50186) with tilt (0.032956548 0.052003951 -0.0083861582) triclinic box = (-6.1216292 -7.5794648 -11.50186) to (6.1216292 7.5794648 11.50186) with tilt (0.032956548 0.052016933 -0.0083861582) triclinic box = (-6.1216292 -7.5794648 -11.50186) to (6.1216292 7.5794648 11.50186) with tilt (0.032956548 0.052016933 -0.0083882516) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29430524 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020691123 estimated relative force accuracy = 6.2310703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.10458112 -2.7429369 -6099.3837 -6886.245 -6764.759 175.61982 197.87196 -69.821341 -63.253627 -6019.6237 -6796.1954 -6676.298 173.32329 195.28444 -68.908306 Loop time of 6.01e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166498 ave 166498 max 166498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166498 Ave neighs/atom = 473.00568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 7.5813563344347789652 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 7.5813563344347789652 z final -11.50473052043994926 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 7.5813563344347789652 z final -11.50473052043994926 11.50473052043994926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 7.5813563344347789652 z final -11.50473052043994926 11.50473052043994926 xy final 0.032964772537133500696 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 7.5813563344347789652 z final -11.50473052043994926 11.50473052043994926 xy final 0.032964772537133500696 xz final 0.052029914484900165184 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1231569650323605103 6.1231569650323605103 y final -7.5813563344347789652 7.5813563344347789652 z final -11.50473052043994926 11.50473052043994926 xy final 0.032964772537133500696 xz final 0.052029914484900165184 yz final -0.0083903450245213419961 remap Changing box ... triclinic box = (-6.123157 -7.5794648 -11.50186) to (6.123157 7.5794648 11.50186) with tilt (0.032956548 0.052016933 -0.0083882516) triclinic box = (-6.123157 -7.5813563 -11.50186) to (6.123157 7.5813563 11.50186) with tilt (0.032956548 0.052016933 -0.0083882516) triclinic box = (-6.123157 -7.5813563 -11.504731) to (6.123157 7.5813563 11.504731) with tilt (0.032956548 0.052016933 -0.0083882516) triclinic box = (-6.123157 -7.5813563 -11.504731) to (6.123157 7.5813563 11.504731) with tilt (0.032964773 0.052016933 -0.0083882516) triclinic box = (-6.123157 -7.5813563 -11.504731) to (6.123157 7.5813563 11.504731) with tilt (0.032964773 0.052029914 -0.0083882516) triclinic box = (-6.123157 -7.5813563 -11.504731) to (6.123157 7.5813563 11.504731) with tilt (0.032964773 0.052029914 -0.008390345) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29429305 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020704996 estimated relative force accuracy = 6.2352479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.11959898 -2.7428957 -7140.2407 -7807.9679 -7775.8136 188.08064 200.4345 -78.725929 -63.252678 -7046.8696 -7705.8652 -7674.1314 185.62116 197.81347 -77.696451 Loop time of 6.21e-07 on 1 procs for 0 steps with 352 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166370 ave 166370 max 166370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166370 Ave neighs/atom = 472.64205 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 7.5832478904064455349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 7.5832478904064455349 z final -11.507600962186566917 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 7.5832478904064455349 z final -11.507600962186566917 11.507600962186566917 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 7.5832478904064455349 z final -11.507600962186566917 11.507600962186566917 xy final 0.032972997280780493023 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 7.5832478904064455349 z final -11.507600962186566917 11.507600962186566917 xy final 0.032972997280780493023 xz final 0.052042896000490210251 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1246846988060719141 6.1246846988060719141 y final -7.5832478904064455349 7.5832478904064455349 z final -11.507600962186566917 11.507600962186566917 xy final 0.032972997280780493023 xz final 0.052042896000490210251 yz final -0.0083924384239785591866 remap Changing box ... triclinic box = (-6.1246847 -7.5813563 -11.504731) to (6.1246847 7.5813563 11.504731) with tilt (0.032964773 0.052029914 -0.008390345) triclinic box = (-6.1246847 -7.5832479 -11.504731) to (6.1246847 7.5832479 11.504731) with tilt (0.032964773 0.052029914 -0.008390345) triclinic box = (-6.1246847 -7.5832479 -11.507601) to (6.1246847 7.5832479 11.507601) with tilt (0.032964773 0.052029914 -0.008390345) triclinic box = (-6.1246847 -7.5832479 -11.507601) to (6.1246847 7.5832479 11.507601) with tilt (0.032972997 0.052029914 -0.008390345) triclinic box = (-6.1246847 -7.5832479 -11.507601) to (6.1246847 7.5832479 11.507601) with tilt (0.032972997 0.052042896 -0.008390345) triclinic box = (-6.1246847 -7.5832479 -11.507601) to (6.1246847 7.5832479 11.507601) with tilt (0.032972997 0.052042896 -0.0083924384) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29428086 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020718877 estimated relative force accuracy = 6.2394281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.13461536 -2.7428482 -8178.561 -8727.5697 -8784.243 200.60893 202.7926 -87.55199 -63.251582 -8071.6121 -8613.4416 -8669.3738 197.98562 200.14074 -86.407096 Loop time of 6.61e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166234 ave 166234 max 166234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166234 Ave neighs/atom = 472.25568 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 7.5851394463781094402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 7.5851394463781094402 z final -11.510471403933182799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 7.5851394463781094402 z final -11.510471403933182799 11.510471403933182799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 7.5851394463781094402 z final -11.510471403933182799 11.510471403933182799 xy final 0.032981222024427478412 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 7.5851394463781094402 z final -11.510471403933182799 11.510471403933182799 xy final 0.032981222024427478412 xz final 0.052055877516080248379 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1262124325797815416 6.1262124325797815416 y final -7.5851394463781094402 7.5851394463781094402 z final -11.510471403933182799 11.510471403933182799 xy final 0.032981222024427478412 xz final 0.052055877516080248379 yz final -0.0083945318234357729076 remap Changing box ... triclinic box = (-6.1262124 -7.5832479 -11.507601) to (6.1262124 7.5832479 11.507601) with tilt (0.032972997 0.052042896 -0.0083924384) triclinic box = (-6.1262124 -7.5851394 -11.507601) to (6.1262124 7.5851394 11.507601) with tilt (0.032972997 0.052042896 -0.0083924384) triclinic box = (-6.1262124 -7.5851394 -11.510471) to (6.1262124 7.5851394 11.510471) with tilt (0.032972997 0.052042896 -0.0083924384) triclinic box = (-6.1262124 -7.5851394 -11.510471) to (6.1262124 7.5851394 11.510471) with tilt (0.032981222 0.052042896 -0.0083924384) triclinic box = (-6.1262124 -7.5851394 -11.510471) to (6.1262124 7.5851394 11.510471) with tilt (0.032981222 0.052055878 -0.0083924384) triclinic box = (-6.1262124 -7.5851394 -11.510471) to (6.1262124 7.5851394 11.510471) with tilt (0.032981222 0.052055878 -0.0083945318) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29426867 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020732766 estimated relative force accuracy = 6.2436109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.1496307 -2.7427949 -9214.2554 -9644.6634 -9791.0775 213.01579 205.26436 -96.520145 -63.250353 -9093.7631 -9518.5427 -9663.0422 210.23024 202.58018 -95.257977 Loop time of 7.01e-07 on 1 procs for 0 steps with 352 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166116 ave 166116 max 166116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166116 Ave neighs/atom = 471.92045 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 7.5870310023497751217 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 7.5870310023497751217 z final -11.513341845679800457 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 7.5870310023497751217 z final -11.513341845679800457 11.513341845679800457 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 7.5870310023497751217 z final -11.513341845679800457 11.513341845679800457 xy final 0.032989446768074463801 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 7.5870310023497751217 z final -11.513341845679800457 11.513341845679800457 xy final 0.032989446768074463801 xz final 0.052068859031670300386 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1277401663534929455 6.1277401663534929455 y final -7.5870310023497751217 7.5870310023497751217 z final -11.513341845679800457 11.513341845679800457 xy final 0.032989446768074463801 xz final 0.052068859031670300386 yz final -0.008396625222892990098 remap Changing box ... triclinic box = (-6.1277402 -7.5851394 -11.510471) to (6.1277402 7.5851394 11.510471) with tilt (0.032981222 0.052055878 -0.0083945318) triclinic box = (-6.1277402 -7.587031 -11.510471) to (6.1277402 7.587031 11.510471) with tilt (0.032981222 0.052055878 -0.0083945318) triclinic box = (-6.1277402 -7.587031 -11.513342) to (6.1277402 7.587031 11.513342) with tilt (0.032981222 0.052055878 -0.0083945318) triclinic box = (-6.1277402 -7.587031 -11.513342) to (6.1277402 7.587031 11.513342) with tilt (0.032989447 0.052055878 -0.0083945318) triclinic box = (-6.1277402 -7.587031 -11.513342) to (6.1277402 7.587031 11.513342) with tilt (0.032989447 0.052068859 -0.0083945318) triclinic box = (-6.1277402 -7.587031 -11.513342) to (6.1277402 7.587031 11.513342) with tilt (0.032989447 0.052068859 -0.0083966252) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29425648 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020746664 estimated relative force accuracy = 6.2477962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.16464497 -2.7427352 -10247.836 -10559.579 -10794.97 225.42786 207.41886 -105.18434 -63.248978 -10113.828 -10421.494 -10653.807 222.48 204.7065 -103.80887 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166008 ave 166008 max 166008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166008 Ave neighs/atom = 471.61364 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 7.5889225583214399151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 7.5889225583214399151 z final -11.516212287426414562 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 7.5889225583214399151 z final -11.516212287426414562 11.516212287426414562 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 7.5889225583214399151 z final -11.516212287426414562 11.516212287426414562 xy final 0.032997671511721449189 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 7.5889225583214399151 z final -11.516212287426414562 11.516212287426414562 xy final 0.032997671511721449189 xz final 0.052081840547260338514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1292679001272025729 6.1292679001272025729 y final -7.5889225583214399151 7.5889225583214399151 z final -11.516212287426414562 11.516212287426414562 xy final 0.032997671511721449189 xz final 0.052081840547260338514 yz final -0.0083987186223502055538 remap Changing box ... triclinic box = (-6.1292679 -7.587031 -11.513342) to (6.1292679 7.587031 11.513342) with tilt (0.032989447 0.052068859 -0.0083966252) triclinic box = (-6.1292679 -7.5889226 -11.513342) to (6.1292679 7.5889226 11.513342) with tilt (0.032989447 0.052068859 -0.0083966252) triclinic box = (-6.1292679 -7.5889226 -11.516212) to (6.1292679 7.5889226 11.516212) with tilt (0.032989447 0.052068859 -0.0083966252) triclinic box = (-6.1292679 -7.5889226 -11.516212) to (6.1292679 7.5889226 11.516212) with tilt (0.032997672 0.052068859 -0.0083966252) triclinic box = (-6.1292679 -7.5889226 -11.516212) to (6.1292679 7.5889226 11.516212) with tilt (0.032997672 0.052081841 -0.0083966252) triclinic box = (-6.1292679 -7.5889226 -11.516212) to (6.1292679 7.5889226 11.516212) with tilt (0.032997672 0.052081841 -0.0083987186) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2942443 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002076057 estimated relative force accuracy = 6.2519841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.1796604 -2.7426705 -11278.943 -11472.067 -11797.514 238.04222 209.85771 -113.93276 -63.247484 -11131.452 -11322.049 -11643.241 234.92941 207.11346 -112.4429 Loop time of 5.72e-07 on 1 procs for 0 steps with 352 atoms 349.7% 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 | | 5.72e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165894 ave 165894 max 165894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165894 Ave neighs/atom = 471.28977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 7.5908141142931055967 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 7.5908141142931055967 z final -11.51908272917303222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 7.5908141142931055967 z final -11.51908272917303222 11.51908272917303222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 7.5908141142931055967 z final -11.51908272917303222 11.51908272917303222 xy final 0.033005896255368441516 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 7.5908141142931055967 z final -11.51908272917303222 11.51908272917303222 xy final 0.033005896255368441516 xz final 0.052094822062850390521 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1307956339009139768 6.1307956339009139768 y final -7.5908141142931055967 7.5908141142931055967 z final -11.51908272917303222 11.51908272917303222 xy final 0.033005896255368441516 xz final 0.052094822062850390521 yz final -0.0084008120218074210095 remap Changing box ... triclinic box = (-6.1307956 -7.5889226 -11.516212) to (6.1307956 7.5889226 11.516212) with tilt (0.032997672 0.052081841 -0.0083987186) triclinic box = (-6.1307956 -7.5908141 -11.516212) to (6.1307956 7.5908141 11.516212) with tilt (0.032997672 0.052081841 -0.0083987186) triclinic box = (-6.1307956 -7.5908141 -11.519083) to (6.1307956 7.5908141 11.519083) with tilt (0.032997672 0.052081841 -0.0083987186) triclinic box = (-6.1307956 -7.5908141 -11.519083) to (6.1307956 7.5908141 11.519083) with tilt (0.033005896 0.052081841 -0.0083987186) triclinic box = (-6.1307956 -7.5908141 -11.519083) to (6.1307956 7.5908141 11.519083) with tilt (0.033005896 0.052094822 -0.0083987186) triclinic box = (-6.1307956 -7.5908141 -11.519083) to (6.1307956 7.5908141 11.519083) with tilt (0.033005896 0.052094822 -0.008400812) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29423211 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020774485 estimated relative force accuracy = 6.2561745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.19467362 -2.7425999 -12307.732 -12382.551 -12797.665 250.46349 212.20138 -122.7427 -63.245858 -12146.787 -12220.627 -12630.313 247.18825 209.42648 -121.13763 Loop time of 6.11e-07 on 1 procs for 0 steps with 352 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165780 ave 165780 max 165780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165780 Ave neighs/atom = 470.96591 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 7.5927056702647712783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 7.5927056702647712783 z final -11.521953170919649878 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 7.5927056702647712783 z final -11.521953170919649878 11.521953170919649878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 7.5927056702647712783 z final -11.521953170919649878 11.521953170919649878 xy final 0.033014120999015433844 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 7.5927056702647712783 z final -11.521953170919649878 11.521953170919649878 xy final 0.033014120999015433844 xz final 0.052107803578440435588 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1323233676746253806 6.1323233676746253806 y final -7.5927056702647712783 7.5927056702647712783 z final -11.521953170919649878 11.521953170919649878 xy final 0.033014120999015433844 xz final 0.052107803578440435588 yz final -0.0084029054212646381999 remap Changing box ... triclinic box = (-6.1323234 -7.5908141 -11.519083) to (6.1323234 7.5908141 11.519083) with tilt (0.033005896 0.052094822 -0.008400812) triclinic box = (-6.1323234 -7.5927057 -11.519083) to (6.1323234 7.5927057 11.519083) with tilt (0.033005896 0.052094822 -0.008400812) triclinic box = (-6.1323234 -7.5927057 -11.521953) to (6.1323234 7.5927057 11.521953) with tilt (0.033005896 0.052094822 -0.008400812) triclinic box = (-6.1323234 -7.5927057 -11.521953) to (6.1323234 7.5927057 11.521953) with tilt (0.033014121 0.052094822 -0.008400812) triclinic box = (-6.1323234 -7.5927057 -11.521953) to (6.1323234 7.5927057 11.521953) with tilt (0.033014121 0.052107804 -0.008400812) triclinic box = (-6.1323234 -7.5927057 -11.521953) to (6.1323234 7.5927057 11.521953) with tilt (0.033014121 0.052107804 -0.0084029054) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29421992 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020788409 estimated relative force accuracy = 6.2603676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.20968488 -2.7425241 -13334.224 -13290.678 -13796.131 262.81771 214.61042 -131.50153 -63.244108 -13159.856 -13116.879 -13615.723 259.38091 211.80402 -129.78192 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165626 ave 165626 max 165626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165626 Ave neighs/atom = 470.52841 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 7.5945972262364360716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 7.5945972262364360716 z final -11.52482361266626576 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 7.5945972262364360716 z final -11.52482361266626576 11.52482361266626576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 7.5945972262364360716 z final -11.52482361266626576 11.52482361266626576 xy final 0.033022345742662419232 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 7.5945972262364360716 z final -11.52482361266626576 11.52482361266626576 xy final 0.033022345742662419232 xz final 0.052120785094030473716 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1338511014483350081 6.1338511014483350081 y final -7.5945972262364360716 7.5945972262364360716 z final -11.52482361266626576 11.52482361266626576 xy final 0.033022345742662419232 xz final 0.052120785094030473716 yz final -0.0084049988207218519209 remap Changing box ... triclinic box = (-6.1338511 -7.5927057 -11.521953) to (6.1338511 7.5927057 11.521953) with tilt (0.033014121 0.052107804 -0.0084029054) triclinic box = (-6.1338511 -7.5945972 -11.521953) to (6.1338511 7.5945972 11.521953) with tilt (0.033014121 0.052107804 -0.0084029054) triclinic box = (-6.1338511 -7.5945972 -11.524824) to (6.1338511 7.5945972 11.524824) with tilt (0.033014121 0.052107804 -0.0084029054) triclinic box = (-6.1338511 -7.5945972 -11.524824) to (6.1338511 7.5945972 11.524824) with tilt (0.033022346 0.052107804 -0.0084029054) triclinic box = (-6.1338511 -7.5945972 -11.524824) to (6.1338511 7.5945972 11.524824) with tilt (0.033022346 0.052120785 -0.0084029054) triclinic box = (-6.1338511 -7.5945972 -11.524824) to (6.1338511 7.5945972 11.524824) with tilt (0.033022346 0.052120785 -0.0084049988) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29420774 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020802341 estimated relative force accuracy = 6.2645631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.22469711 -2.742443 -14358.311 -14196.942 -14792.522 275.4499 217.12118 -140.21685 -63.242239 -14170.551 -14011.292 -14599.084 271.84791 214.28195 -138.38327 Loop time of 8.21e-07 on 1 procs for 0 steps with 352 atoms 365.4% 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 | | 8.21e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165534 ave 165534 max 165534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165534 Ave neighs/atom = 470.26705 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 7.5964887822081017532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 7.5964887822081017532 z final -11.527694054412883418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 7.5964887822081017532 z final -11.527694054412883418 11.527694054412883418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 7.5964887822081017532 z final -11.527694054412883418 11.527694054412883418 xy final 0.03303057048630941156 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 7.5964887822081017532 z final -11.527694054412883418 11.527694054412883418 xy final 0.03303057048630941156 xz final 0.052133766609620525723 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.135378835222046412 6.135378835222046412 y final -7.5964887822081017532 7.5964887822081017532 z final -11.527694054412883418 11.527694054412883418 xy final 0.03303057048630941156 xz final 0.052133766609620525723 yz final -0.0084070922201790691114 remap Changing box ... triclinic box = (-6.1353788 -7.5945972 -11.524824) to (6.1353788 7.5945972 11.524824) with tilt (0.033022346 0.052120785 -0.0084049988) triclinic box = (-6.1353788 -7.5964888 -11.524824) to (6.1353788 7.5964888 11.524824) with tilt (0.033022346 0.052120785 -0.0084049988) triclinic box = (-6.1353788 -7.5964888 -11.527694) to (6.1353788 7.5964888 11.527694) with tilt (0.033022346 0.052120785 -0.0084049988) triclinic box = (-6.1353788 -7.5964888 -11.527694) to (6.1353788 7.5964888 11.527694) with tilt (0.03303057 0.052120785 -0.0084049988) triclinic box = (-6.1353788 -7.5964888 -11.527694) to (6.1353788 7.5964888 11.527694) with tilt (0.03303057 0.052133767 -0.0084049988) triclinic box = (-6.1353788 -7.5964888 -11.527694) to (6.1353788 7.5964888 11.527694) with tilt (0.03303057 0.052133767 -0.0084070922) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29419556 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020816281 estimated relative force accuracy = 6.2687613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.23970932 -2.742356 -15379.884 -15100.85 -15786.982 288.05872 219.5846 -149.20216 -63.240232 -15178.766 -14903.381 -15580.54 284.29185 216.71315 -147.25108 Loop time of 6.31e-07 on 1 procs for 0 steps with 352 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165414 ave 165414 max 165414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165414 Ave neighs/atom = 469.92614 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 7.598380338179768323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 7.598380338179768323 z final -11.530564496159501076 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 7.598380338179768323 z final -11.530564496159501076 11.530564496159501076 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 7.598380338179768323 z final -11.530564496159501076 11.530564496159501076 xy final 0.033038795229956403887 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 7.598380338179768323 z final -11.530564496159501076 11.530564496159501076 xy final 0.033038795229956403887 xz final 0.05214674812521057079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1369065689957578158 6.1369065689957578158 y final -7.598380338179768323 7.598380338179768323 z final -11.530564496159501076 11.530564496159501076 xy final 0.033038795229956403887 xz final 0.05214674812521057079 yz final -0.0084091856196362863018 remap Changing box ... triclinic box = (-6.1369066 -7.5964888 -11.527694) to (6.1369066 7.5964888 11.527694) with tilt (0.03303057 0.052133767 -0.0084070922) triclinic box = (-6.1369066 -7.5983803 -11.527694) to (6.1369066 7.5983803 11.527694) with tilt (0.03303057 0.052133767 -0.0084070922) triclinic box = (-6.1369066 -7.5983803 -11.530564) to (6.1369066 7.5983803 11.530564) with tilt (0.03303057 0.052133767 -0.0084070922) triclinic box = (-6.1369066 -7.5983803 -11.530564) to (6.1369066 7.5983803 11.530564) with tilt (0.033038795 0.052133767 -0.0084070922) triclinic box = (-6.1369066 -7.5983803 -11.530564) to (6.1369066 7.5983803 11.530564) with tilt (0.033038795 0.052146748 -0.0084070922) triclinic box = (-6.1369066 -7.5983803 -11.530564) to (6.1369066 7.5983803 11.530564) with tilt (0.033038795 0.052146748 -0.0084091856) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29418337 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0002083023 estimated relative force accuracy = 6.272962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.25471981 -2.7422635 -16399.508 -16002.586 -16779.259 300.39518 221.92167 -157.85815 -63.238099 -16185.056 -15793.325 -16559.841 296.46699 219.01966 -155.79388 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165312 ave 165312 max 165312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165312 Ave neighs/atom = 469.63636 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 7.6002718941514322282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 7.6002718941514322282 z final -11.533434937906116957 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 7.6002718941514322282 z final -11.533434937906116957 11.533434937906116957 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 7.6002718941514322282 z final -11.533434937906116957 11.533434937906116957 xy final 0.033047019973603389276 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 7.6002718941514322282 z final -11.533434937906116957 11.533434937906116957 xy final 0.033047019973603389276 xz final 0.052159729640800608919 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1384343027694674433 6.1384343027694674433 y final -7.6002718941514322282 7.6002718941514322282 z final -11.533434937906116957 11.533434937906116957 xy final 0.033047019973603389276 xz final 0.052159729640800608919 yz final -0.0084112790190935000229 remap Changing box ... triclinic box = (-6.1384343 -7.5983803 -11.530564) to (6.1384343 7.5983803 11.530564) with tilt (0.033038795 0.052146748 -0.0084091856) triclinic box = (-6.1384343 -7.6002719 -11.530564) to (6.1384343 7.6002719 11.530564) with tilt (0.033038795 0.052146748 -0.0084091856) triclinic box = (-6.1384343 -7.6002719 -11.533435) to (6.1384343 7.6002719 11.533435) with tilt (0.033038795 0.052146748 -0.0084091856) triclinic box = (-6.1384343 -7.6002719 -11.533435) to (6.1384343 7.6002719 11.533435) with tilt (0.03304702 0.052146748 -0.0084091856) triclinic box = (-6.1384343 -7.6002719 -11.533435) to (6.1384343 7.6002719 11.533435) with tilt (0.03304702 0.05215973 -0.0084091856) triclinic box = (-6.1384343 -7.6002719 -11.533435) to (6.1384343 7.6002719 11.533435) with tilt (0.03304702 0.05215973 -0.008411279) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29417119 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020844188 estimated relative force accuracy = 6.2771653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.26973053 -2.7421656 -17416.687 -16902.293 -17769.473 312.88783 224.53697 -166.61271 -63.235841 -17188.933 -16681.267 -17537.106 308.79628 221.60076 -164.43396 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165180 ave 165180 max 165180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165180 Ave neighs/atom = 469.26136 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 7.6021634501230979097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 7.6021634501230979097 z final -11.536305379652734615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 7.6021634501230979097 z final -11.536305379652734615 11.536305379652734615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 7.6021634501230979097 z final -11.536305379652734615 11.536305379652734615 xy final 0.033055244717250381603 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 7.6021634501230979097 z final -11.536305379652734615 11.536305379652734615 xy final 0.033055244717250381603 xz final 0.052172711156390660925 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1399620365431779589 6.1399620365431779589 y final -7.6021634501230979097 7.6021634501230979097 z final -11.536305379652734615 11.536305379652734615 xy final 0.033055244717250381603 xz final 0.052172711156390660925 yz final -0.0084133724185507172133 remap Changing box ... triclinic box = (-6.139962 -7.6002719 -11.533435) to (6.139962 7.6002719 11.533435) with tilt (0.03304702 0.05215973 -0.008411279) triclinic box = (-6.139962 -7.6021635 -11.533435) to (6.139962 7.6021635 11.533435) with tilt (0.03304702 0.05215973 -0.008411279) triclinic box = (-6.139962 -7.6021635 -11.536305) to (6.139962 7.6021635 11.536305) with tilt (0.03304702 0.05215973 -0.008411279) triclinic box = (-6.139962 -7.6021635 -11.536305) to (6.139962 7.6021635 11.536305) with tilt (0.033055245 0.05215973 -0.008411279) triclinic box = (-6.139962 -7.6021635 -11.536305) to (6.139962 7.6021635 11.536305) with tilt (0.033055245 0.052172711 -0.008411279) triclinic box = (-6.139962 -7.6021635 -11.536305) to (6.139962 7.6021635 11.536305) with tilt (0.033055245 0.052172711 -0.0084133724) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29415901 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020858154 estimated relative force accuracy = 6.2813711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.28474056 -2.7420619 -18431.712 -17799.588 -18757.842 325.2825 227.16063 -175.36397 -63.23345 -18190.685 -17566.827 -18512.551 321.02887 224.19011 -173.07078 Loop time of 5.91e-07 on 1 procs for 0 steps with 352 atoms 507.6% 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 | | 5.91e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165042 ave 165042 max 165042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165042 Ave neighs/atom = 468.86932 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 7.6040550060947627031 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 7.6040550060947627031 z final -11.53917582139934872 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 7.6040550060947627031 z final -11.53917582139934872 11.53917582139934872 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 7.6040550060947627031 z final -11.53917582139934872 11.53917582139934872 xy final 0.033063469460897366992 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 7.6040550060947627031 z final -11.53917582139934872 11.53917582139934872 xy final 0.033063469460897366992 xz final 0.052185692671980699053 yz final $(v_currscale*v_yz_orig) remap change_box all x final -6.1414897703168884746 6.1414897703168884746 y final -7.6040550060947627031 7.6040550060947627031 z final -11.53917582139934872 11.53917582139934872 xy final 0.033063469460897366992 xz final 0.052185692671980699053 yz final -0.008415465818007932669 remap Changing box ... triclinic box = (-6.1414898 -7.6021635 -11.536305) to (6.1414898 7.6021635 11.536305) with tilt (0.033055245 0.052172711 -0.0084133724) triclinic box = (-6.1414898 -7.604055 -11.536305) to (6.1414898 7.604055 11.536305) with tilt (0.033055245 0.052172711 -0.0084133724) triclinic box = (-6.1414898 -7.604055 -11.539176) to (6.1414898 7.604055 11.539176) with tilt (0.033055245 0.052172711 -0.0084133724) triclinic box = (-6.1414898 -7.604055 -11.539176) to (6.1414898 7.604055 11.539176) with tilt (0.033063469 0.052172711 -0.0084133724) triclinic box = (-6.1414898 -7.604055 -11.539176) to (6.1414898 7.604055 11.539176) with tilt (0.033063469 0.052185693 -0.0084133724) triclinic box = (-6.1414898 -7.604055 -11.539176) to (6.1414898 7.604055 11.539176) with tilt (0.033063469 0.052185693 -0.0084154658) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29414683 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020872128 estimated relative force accuracy = 6.2855795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0.2997495 -2.7419527 -19444.295 -18695.173 -19743.787 337.61014 229.66423 -184.04341 -63.230932 -19190.028 -18450.701 -19485.603 333.19531 226.66097 -181.63672 Loop time of 6.41e-07 on 1 procs for 0 steps with 352 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164912 ave 164912 max 164912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164912 Ave neighs/atom = 468.5 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 409.67022710525992579 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 -6.1109350948426754968 $(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 -6.1109350948426754968 6.1109350948426754968 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 -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 $(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 -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 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 -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 $(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 -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 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 -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final 0.032898974587957582894 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final 0.032898974587957582894 xz final 0.051926062360179804644 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -6.1109350948426754968 6.1109350948426754968 y final -7.5662238866614561772 7.5662238866614561772 z final -11.481766986467015101 11.481766986467015101 xy final 0.032898974587957582894 xz final 0.051926062360179804644 yz final -0.0083735978288636148809 remap Changing box ... triclinic box = (-6.1109351 -7.604055 -11.539176) to (6.1109351 7.604055 11.539176) with tilt (0.033063469 0.052185693 -0.0084154658) triclinic box = (-6.1109351 -7.5662239 -11.539176) to (6.1109351 7.5662239 11.539176) with tilt (0.033063469 0.052185693 -0.0084154658) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.033063469 0.052185693 -0.0084154658) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.032898975 0.052185693 -0.0084154658) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.032898975 0.051926062 -0.0084154658) triclinic box = (-6.1109351 -7.5662239 -11.481767) to (6.1109351 7.5662239 11.481767) with tilt (0.032898975 0.051926062 -0.0083735978) # 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) = 0.29439058 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020594255 estimated relative force accuracy = 6.2018987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3050 0 -2.7430784 1252.2818 -373.51887 366.53219 87.981061 179.86845 -6.8601809 -63.256891 1235.906 -368.63446 361.73915 86.830556 177.51636 -6.7704721 3057 0 -2.7430814 -5.3562472 10.589639 -0.83658428 -5.5729497 63.484028 -0.54822242 -63.256959 -5.2862049 10.451161 -0.82564449 -5.5000738 62.653864 -0.54105346 Loop time of 0.165184 on 1 procs for 7 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -63.2568905132795 -63.2569593289886 -63.2569593289886 Force two-norm initial, final = 83.268161 2.2092309 Force max component initial, final = 76.531373 2.0681204 Final line search alpha, max atom move = 7.5551695e-07 1.5625e-06 Iterations, force evaluations = 7 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068914 | 0.068914 | 0.068914 | 0.0 | 41.72 Bond | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.65 Kspace | 0.034387 | 0.034387 | 0.034387 | 0.0 | 20.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051191 | 0.00051191 | 0.00051191 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4896e-05 | 3.4896e-05 | 3.4896e-05 | 0.0 | 0.02 Other | | 0.06027 | | | 36.48 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167302 ave 167302 max 167302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167302 Ave neighs/atom = 475.28977 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29438188 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020607049 estimated relative force accuracy = 6.2057517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 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) = 15.06 | 15.06 | 15.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.024053769 -2.7430814 -5.6670623 10.342952 -1.0809573 -5.6806112 63.554232 -0.4836035 -63.256959 -5.5929556 10.2077 -1.0668219 -5.6063274 62.723151 -0.47727955 3113 0.0027231988 -2.7430837 869.88645 -211.1513 274.58347 55.430994 155.73661 -4.2986202 -63.257014 858.51117 -208.39013 270.99282 54.706138 153.70008 -4.2424083 Loop time of 0.286158 on 1 procs for 56 steps with 352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -63.2569593493362 -63.2570130188129 -63.2570139166586 Force two-norm initial, final = 6.3106033 0.22950145 Force max component initial, final = 0.55469309 0.062798456 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18836 | 0.18836 | 0.18836 | 0.0 | 65.82 Bond | 0.0025381 | 0.0025381 | 0.0025381 | 0.0 | 0.89 Kspace | 0.09332 | 0.09332 | 0.09332 | 0.0 | 32.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013925 | 0.0013925 | 0.0013925 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005519 | | | 0.19 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167282 ave 167282 max 167282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167282 Ave neighs/atom = 475.23295 Ave special neighs/atom = 3.9090909 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (12.2276901772459, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.0340647149220264, 15.1282953437797, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (0.0543204085332948, -0.00848734921875253, 22.9649910177708) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -2.74308372392326 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 12.2276901772459 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 15.1282953437797 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 22.9649910177708 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.0340647149220264 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 0.0543204085332948 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -0.00848734921875253 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -2.74308372392326 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) = 0.29438188 grid = 20 24 30 stencil order = 5 estimated absolute RMS force accuracy = 0.00020607049 estimated relative force accuracy = 6.2057517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 35409 14400 Generated 36 of 36 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:27