# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-d7805ad7-0b22-4554-9135-9e6f22eea937-007-6c109cac-bf4b-4133-87e6-147b3a8878f1/TE_610986400767_000-and-SM_232384752957_000-1709929867/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-d7805ad7-0b22-4554-9135-9e6f22eea937-007-6c109cac-bf4b-4133-87e6-147b3a8878f1/TE_610986400767_000-and-SM_232384752957_000-1709929867/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to real: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+03 variable _u_energy internal 2.306054801207e+01 variable _u_velocity internal 1.000000000000e-03 variable _u_force internal 2.306054801207e+01 variable _u_torque internal 2.306054801207e+01 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 9.869232667160e-01 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units real neighbor 2.0 bin # Angstroms timestep 1.0 # femtoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 216 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 8 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 576 angles reading dihedrals ... 864 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 16 = max # of 1-4 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.009 seconds change_box all triclinic Changing box ... triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) 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 216 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 216==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 216==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 216>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(216>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXXxAaP5n/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 """ 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 """ if """ $(is_typelabel(atom,ISC3)) """ then """ mass ISC3 28.086000 """ """ pair_coeff ISC3 ISC3 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC4)) """ then """ mass ISC4 28.086000 """ """ pair_coeff ISC4 ISC4 0.093000000000000 3.697229680282408 """ mass ISC4 28.086000 pair_coeff ISC4 ISC4 0.093000000000000 3.697229680282408 if """ $(is_typelabel(atom,ICA_S)) """ then """ mass ICA_S 40.080000 """ """ pair_coeff ICA_S ICA_S 0.280000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,ICA_A)) """ then """ mass ICA_A 40.080000 """ """ pair_coeff ICA_A ICA_A 0.150000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_G)) """ then """ mass ICA_G 40.080000 """ """ pair_coeff ICA_G ICA_G 0.220000000000000 2.761786026235052 """ if """ $(is_typelabel(atom,ISCS)) """ then """ mass ISCS 32.060000 """ """ pair_coeff ISCS ISCS 0.300000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IOCS)) """ then """ mass IOCS 15.999400 """ """ pair_coeff IOCS IOCS 0.120000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IO_SC)) """ then """ mass IO_SC 15.999400 """ """ pair_coeff IO_SC IO_SC 0.155400000000000 3.165541325296254 """ if """ $(is_typelabel(atom,IH_SC)) """ then """ mass IH_SC 1.007970 """ """ pair_coeff IH_SC IH_SC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,ICA_H)) """ then """ mass ICA_H 40.080000 """ """ pair_coeff ICA_H ICA_H 0.130000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_E)) """ then """ mass ICA_E 40.080000 """ """ pair_coeff ICA_E ICA_E 0.240000000000000 3.251780321212238 """ if """ $(is_typelabel(atom,ICA_T)) """ then """ mass ICA_T 40.080000 """ """ pair_coeff ICA_T ICA_T 0.240000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IOC1)) """ then """ mass IOC1 15.999400 """ """ pair_coeff IOC1 IOC1 0.080000000000000 2.806330962142069 """ if """ $(is_typelabel(atom,IOC2)) """ then """ mass IOC2 15.999400 """ """ pair_coeff IOC2 IOC2 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC3)) """ then """ mass IOC3 15.999400 """ """ pair_coeff IOC3 IOC3 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC4)) """ then """ mass IOC4 15.999400 """ """ pair_coeff IOC4 IOC4 0.080000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOC5)) """ then """ mass IOC5 15.999400 """ """ pair_coeff IOC5 IOC5 0.120000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC6)) """ then """ mass IOC6 15.999400 """ """ pair_coeff IOC6 IOC6 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC7)) """ then """ mass IOC7 15.999400 """ """ pair_coeff IOC7 IOC7 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC8)) """ then """ mass IOC8 15.999400 """ """ pair_coeff IOC8 IOC8 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC9)) """ then """ mass IOC9 15.999400 """ """ pair_coeff IOC9 IOC9 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC10)) """ then """ mass IOC10 15.999400 """ """ pair_coeff IOC10 IOC10 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC11)) """ then """ mass IOC11 15.999400 """ """ pair_coeff IOC11 IOC11 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC12)) """ then """ mass IOC12 15.999400 """ """ pair_coeff IOC12 IOC12 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC13)) """ then """ mass IOC13 15.999400 """ """ pair_coeff IOC13 IOC13 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC14)) """ then """ mass IOC14 15.999400 """ """ pair_coeff IOC14 IOC14 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IS_AN)) """ then """ mass IS_AN 32.080000 """ """ pair_coeff IS_AN IS_AN 0.450000000000000 3.586758239233006 """ if """ $(is_typelabel(atom,IO2_SC)) """ then """ mass IO2_SC 15.999400 """ """ pair_coeff IO2_SC IO2_SC 0.080000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IHOC)) """ then """ mass IHOC 1.007970 """ """ pair_coeff IHOC IHOC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IH1O)) """ then """ mass IH1O 1.007970 """ """ pair_coeff IH1O IH1O 0.008000000000000 0.968406906618549 """ if """ $(is_typelabel(atom,IOC23)) """ then """ mass IOC23 15.999400 """ """ pair_coeff IOC23 IOC23 0.054000000000000 3.091418551946977 """ 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 """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 if """ $(is_typelabel(bond,IOC23-ISC4)) """ then """ bond_coeff IOC23-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC24)) """ then """ bond_coeff ISC4-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISC4)) """ then """ bond_coeff IOC24-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-IHOY)) """ then """ bond_coeff IOC23-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC23)) """ then """ bond_coeff IHOY-IOC23 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOC24-IHOY)) """ then """ bond_coeff IOC24-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC24)) """ then """ bond_coeff IHOY-IOC24 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOK)) """ then """ bond_coeff IOY2-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY2)) """ then """ bond_coeff IHOK-IOY2 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOK)) """ then """ bond_coeff IOY3-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY3)) """ then """ bond_coeff IHOK-IOY3 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY8-IHOK)) """ then """ bond_coeff IOY8-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY8)) """ then """ bond_coeff IHOK-IOY8 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOK)) """ then """ bond_coeff IOY7-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY7)) """ then """ bond_coeff IHOK-IOY7 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOK)) """ then """ bond_coeff IOY9-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY9)) """ then """ bond_coeff IHOK-IOY9 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOY)) """ then """ bond_coeff IOY1-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY1)) """ then """ bond_coeff IHOY-IOY1 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOY)) """ then """ bond_coeff IOY2-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY2)) """ then """ bond_coeff IHOY-IOY2 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOY)) """ then """ bond_coeff IOY3-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY3)) """ then """ bond_coeff IHOY-IOY3 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,ISC1-IOC1)) """ then """ bond_coeff ISC1-IOC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC1-ISC1)) """ then """ bond_coeff IOC1-ISC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC12)) """ then """ bond_coeff ISC2-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC2)) """ then """ bond_coeff IOC12-ISC2 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC13)) """ then """ bond_coeff ISC2-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC2)) """ then """ bond_coeff IOC13-ISC2 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC14)) """ then """ bond_coeff ISC2-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC2)) """ then """ bond_coeff IOC14-ISC2 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC12)) """ then """ bond_coeff ISC3-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC3)) """ then """ bond_coeff IOC12-ISC3 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC13)) """ then """ bond_coeff ISC3-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC3)) """ then """ bond_coeff IOC13-ISC3 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC14)) """ then """ bond_coeff ISC3-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC3)) """ then """ bond_coeff IOC14-ISC3 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IS_AN-IOC11)) """ then """ bond_coeff IS_AN-IOC11 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IOC11-IS_AN)) """ then """ bond_coeff IOC11-IS_AN 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC3)) """ then """ bond_coeff IAC1-IOC3 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IOC3-IAC1)) """ then """ bond_coeff IOC3-IAC1 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC4)) """ then """ bond_coeff IAC1-IOC4 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IOC4-IAC1)) """ then """ bond_coeff IOC4-IAC1 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC5)) """ then """ bond_coeff IAC2-IOC5 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC5-IAC2)) """ then """ bond_coeff IOC5-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC6)) """ then """ bond_coeff IAC2-IOC6 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC6-IAC2)) """ then """ bond_coeff IOC6-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC7)) """ then """ bond_coeff IAC2-IOC7 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC7-IAC2)) """ then """ bond_coeff IOC7-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC8)) """ then """ bond_coeff IAC2-IOC8 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC8-IAC2)) """ then """ bond_coeff IOC8-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC9)) """ then """ bond_coeff IAC2-IOC9 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC9-IAC2)) """ then """ bond_coeff IOC9-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC10)) """ then """ bond_coeff IAC2-IOC10 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC10-IAC2)) """ then """ bond_coeff IOC10-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC4-IHOC)) """ then """ bond_coeff IOC4-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC4)) """ then """ bond_coeff IHOC-IOC4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC5-IHOC)) """ then """ bond_coeff IOC5-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC5)) """ then """ bond_coeff IHOC-IOC5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC6-IHOC)) """ then """ bond_coeff IOC6-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC6)) """ then """ bond_coeff IHOC-IOC6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC7-IHOC)) """ then """ bond_coeff IOC7-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC7)) """ then """ bond_coeff IHOC-IOC7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC8-IHOC)) """ then """ bond_coeff IOC8-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC8)) """ then """ bond_coeff IHOC-IOC8 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC9-IHOC)) """ then """ bond_coeff IOC9-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC9)) """ then """ bond_coeff IHOC-IOC9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC10-IHOC)) """ then """ bond_coeff IOC10-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC10)) """ then """ bond_coeff IHOC-IOC10 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC14-IHOY)) """ then """ bond_coeff IOC14-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC14)) """ then """ bond_coeff IHOY-IOC14 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IPAP-IOAP1)) """ then """ bond_coeff IPAP-IOAP1 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IPAP)) """ then """ bond_coeff IOAP1-IPAP 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IHOP)) """ then """ bond_coeff IOAP1-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP1)) """ then """ bond_coeff IHOP-IOAP1 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IOAP2-IHOP)) """ then """ bond_coeff IOAP2-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP2)) """ then """ bond_coeff IHOP-IOAP2 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,ICPEO-IOPEO)) """ then """ bond_coeff ICPEO-IOPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,IOPEO-ICPEO)) """ then """ bond_coeff IOPEO-ICPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,ICPEO-ICPEO)) """ then """ bond_coeff ICPEO-ICPEO 322.715800000000002 1.526000000000000 """ if """ $(is_typelabel(bond,ICPEO-IHPEO)) """ then """ bond_coeff ICPEO-IHPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,IHPEO-ICPEO)) """ then """ bond_coeff IHPEO-ICPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,ISCS-IOCS)) """ then """ bond_coeff ISCS-IOCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IOCS-ISCS)) """ then """ bond_coeff IOCS-ISCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IO_SC-IH_SC)) """ then """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IH_SC-IO_SC)) """ then """ bond_coeff IH_SC-IO_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IO2_SC-IH1O)) """ then """ bond_coeff IO2_SC-IH1O 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IH1O-IO2_SC)) """ then """ bond_coeff IH1O-IO2_SC 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IOC12-IHOY)) """ then """ bond_coeff IOC12-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC12)) """ then """ bond_coeff IHOY-IOC12 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO1)) """ then """ bond_coeff ISM1-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM1)) """ then """ bond_coeff IMO1-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO1)) """ then """ bond_coeff ISM2-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM2)) """ then """ bond_coeff IMO1-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO1)) """ then """ bond_coeff ISM3-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM3)) """ then """ bond_coeff IMO1-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO1)) """ then """ bond_coeff ISM4-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM4)) """ then """ bond_coeff IMO1-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO2)) """ then """ bond_coeff ISM1-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM1)) """ then """ bond_coeff IMO2-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO2)) """ then """ bond_coeff ISM2-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM2)) """ then """ bond_coeff IMO2-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO2)) """ then """ bond_coeff ISM3-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM3)) """ then """ bond_coeff IMO2-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO2)) """ then """ bond_coeff ISM4-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM4)) """ then """ bond_coeff IMO2-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,OCA2-IHOP)) """ then """ bond_coeff OCA2-IHOP 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,IHOP-OCA2)) """ then """ bond_coeff IHOP-OCA2 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,OMG2-IHOP)) """ then """ bond_coeff OMG2-IHOP 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,IHOP-OMG2)) """ then """ bond_coeff IHOP-OMG2 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,ONI2-IHOP)) """ then """ bond_coeff ONI2-IHOP 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,IHOP-ONI2)) """ then """ bond_coeff IHOP-ONI2 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,ICG1-ICG1)) """ then """ bond_coeff ICG1-ICG1 280.000000000000000 1.400000000000000 """ if """ $(is_typelabel(bond,ICG1-ICGE)) """ then """ bond_coeff ICG1-ICGE 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ICGE-ICG1)) """ then """ bond_coeff ICGE-ICG1 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ISW1-IW1)) """ then """ bond_coeff ISW1-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW1)) """ then """ bond_coeff IW1-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW1)) """ then """ bond_coeff ISW2-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW2)) """ then """ bond_coeff IW1-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW1)) """ then """ bond_coeff ISW3-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW3)) """ then """ bond_coeff IW1-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW1)) """ then """ bond_coeff ISW4-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW4)) """ then """ bond_coeff IW1-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW1-IW2)) """ then """ bond_coeff ISW1-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW1)) """ then """ bond_coeff IW2-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW2)) """ then """ bond_coeff ISW2-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW2)) """ then """ bond_coeff IW2-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW2)) """ then """ bond_coeff ISW3-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW3)) """ then """ bond_coeff IW2-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW2)) """ then """ bond_coeff ISW4-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW4)) """ then """ bond_coeff IW2-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,H2G-H2G)) """ then """ bond_coeff H2G-H2G 350.000000000000000 0.741400000000000 """ if """ $(is_typelabel(bond,N2G-N2G)) """ then """ bond_coeff N2G-N2G 1595.000000000000000 1.097700000000000 """ if """ $(is_typelabel(bond,O2G-O2G)) """ then """ bond_coeff O2G-O2G 820.200000000000045 1.207400000000000 """ if """ $(is_typelabel(bond,COO-OCO1)) """ then """ bond_coeff COO-OCO1 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO1-COO)) """ then """ bond_coeff OCO1-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,COO-OCO2)) """ then """ bond_coeff COO-OCO2 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO2-COO)) """ then """ bond_coeff OCO2-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(angle,IAU-ST-AUL)) """ then """ angle_coeff IAU-ST-AUL 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-IAU)) """ then """ angle_coeff AUL-ST-IAU 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ST-AUL-ST)) """ then """ angle_coeff ST-AUL-ST 110.000000000000000 172.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-AUL)) """ then """ angle_coeff AUL-ST-AUL 110.000000000000000 100.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY1)) """ then """ angle_coeff ISY1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-ISY1)) """ then """ angle_coeff IAY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IMY1)) """ then """ angle_coeff ISY1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-ISY1)) """ then """ angle_coeff IMY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY2)) """ then """ angle_coeff ISY1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-ISY1)) """ then """ angle_coeff IAY2-IOY4-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY1)) """ then """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ 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 """ 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 """ angle_coeff ISC4-IOC23-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,ISC4-IOC24-ISC4)) """ then """ angle_coeff ISC4-IOC24-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-IHOY)) """ then """ angle_coeff ISC4-IOC23-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC23-ISC4)) """ then """ angle_coeff IHOY-IOC23-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-IHOY)) """ then """ angle_coeff ISC4-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISC4)) """ then """ angle_coeff IHOY-IOC24-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY1-IOC24)) """ then """ angle_coeff IOY5-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY5)) """ then """ angle_coeff IOC24-ISY1-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY1-IOC24)) """ then """ angle_coeff IOY6-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY6)) """ then """ angle_coeff IOC24-ISY1-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY1-IOC24)) """ then """ angle_coeff IOY8-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY8)) """ then """ angle_coeff IOC24-ISY1-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY1-IOC24)) """ then """ angle_coeff IOY9-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY9)) """ then """ angle_coeff IOC24-ISY1-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY2-IOC24)) """ then """ angle_coeff IOY4-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY4)) """ then """ angle_coeff IOC24-ISY2-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY2-IOC24)) """ then """ angle_coeff IOY6-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY6)) """ then """ angle_coeff IOC24-ISY2-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY2-IOC24)) """ then """ angle_coeff IOY7-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY7)) """ then """ angle_coeff IOC24-ISY2-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY2-IOC24)) """ then """ angle_coeff IOY9-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY9)) """ then """ angle_coeff IOC24-ISY2-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOY)) """ then """ angle_coeff ISY1-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY1)) """ then """ angle_coeff IHOY-IOY1-ISY1 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOY)) """ then """ angle_coeff ISY1-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY1)) """ then """ angle_coeff IHOY-IOY2-ISY1 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOY)) """ then """ angle_coeff ISY1-IOY3-IHOY 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY1)) """ then """ angle_coeff IHOY-IOY3-ISY1 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOY)) """ then """ angle_coeff ISY2-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY2)) """ then """ angle_coeff IHOY-IOY1-ISY2 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOY)) """ then """ angle_coeff ISY2-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY2)) """ then """ angle_coeff IHOY-IOY2-ISY2 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOY)) """ then """ angle_coeff ISY2-IOY3-IHOY 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY2)) """ then """ angle_coeff IHOY-IOY3-ISY2 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOY)) """ then """ angle_coeff IAYT2-IOY2-IHOY 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-IAYT2)) """ then """ angle_coeff IHOY-IOY2-IAYT2 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOK)) """ then """ angle_coeff ISY1-IOY2-IHOK 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY1)) """ then """ angle_coeff IHOK-IOY2-ISY1 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOK)) """ then """ angle_coeff ISY1-IOY3-IHOK 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY1)) """ then """ angle_coeff IHOK-IOY3-ISY1 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOK)) """ then """ angle_coeff ISY2-IOY1-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY2)) """ then """ angle_coeff IHOK-IOY1-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOK)) """ then """ angle_coeff ISY2-IOY3-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY2)) """ then """ angle_coeff IHOK-IOY3-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOK)) """ then """ angle_coeff ISY2-IOY2-IHOK 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY2)) """ then """ angle_coeff IHOK-IOY2-ISY2 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOK)) """ then """ angle_coeff ISY1-IOY1-IHOK 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY1)) """ then """ angle_coeff IHOK-IOY1-ISY1 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC1-ISC1-IOC1)) """ then """ angle_coeff IOC1-ISC1-IOC1 160.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC3)) """ then """ angle_coeff IOC3-IAC1-IOC3 110.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC3-IAC1)) """ then """ angle_coeff IAC1-IOC3-IAC1 110.000000000000000 156.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC4)) """ then """ angle_coeff IOC3-IAC1-IOC4 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC3)) """ then """ angle_coeff IOC4-IAC1-IOC3 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC4)) """ then """ angle_coeff IOC4-IAC1-IOC4 110.000000000000000 121.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC6)) """ then """ angle_coeff IOC5-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC5)) """ then """ angle_coeff IOC6-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC7)) """ then """ angle_coeff IOC5-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC5)) """ then """ angle_coeff IOC7-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC8)) """ then """ angle_coeff IOC5-IAC2-IOC8 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC5)) """ then """ angle_coeff IOC8-IAC2-IOC5 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC9)) """ then """ angle_coeff IOC5-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC5)) """ then """ angle_coeff IOC9-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC10)) """ then """ angle_coeff IOC5-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC5)) """ then """ angle_coeff IOC10-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC7)) """ then """ angle_coeff IOC6-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC6)) """ then """ angle_coeff IOC7-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC8)) """ then """ angle_coeff IOC6-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC6)) """ then """ angle_coeff IOC8-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC9)) """ then """ angle_coeff IOC6-IAC2-IOC9 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC6)) """ then """ angle_coeff IOC9-IAC2-IOC6 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC10)) """ then """ angle_coeff IOC6-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC6)) """ then """ angle_coeff IOC10-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC8)) """ then """ angle_coeff IOC7-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC7)) """ then """ angle_coeff IOC8-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC9)) """ then """ angle_coeff IOC7-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC7)) """ then """ angle_coeff IOC9-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC10)) """ then """ angle_coeff IOC7-IAC2-IOC10 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC7)) """ then """ angle_coeff IOC10-IAC2-IOC7 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC9)) """ then """ angle_coeff IOC8-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC8)) """ then """ angle_coeff IOC9-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC10)) """ then """ angle_coeff IOC8-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC8)) """ then """ angle_coeff IOC10-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC10)) """ then """ angle_coeff IOC9-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC9)) """ then """ angle_coeff IOC10-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC5-IHOC)) """ then """ angle_coeff IAC2-IOC5-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC5-IAC2)) """ then """ angle_coeff IHOC-IOC5-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC6-IHOC)) """ then """ angle_coeff IAC2-IOC6-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC6-IAC2)) """ then """ angle_coeff IHOC-IOC6-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC7-IHOC)) """ then """ angle_coeff IAC2-IOC7-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC7-IAC2)) """ then """ angle_coeff IHOC-IOC7-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC8-IHOC)) """ then """ angle_coeff IAC2-IOC8-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC8-IAC2)) """ then """ angle_coeff IHOC-IOC8-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC9-IHOC)) """ then """ angle_coeff IAC2-IOC9-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC9-IAC2)) """ then """ angle_coeff IHOC-IOC9-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC10-IHOC)) """ then """ angle_coeff IAC2-IOC10-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC10-IAC2)) """ then """ angle_coeff IHOC-IOC10-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC11-IS_AN-IOC11)) """ then """ angle_coeff IOC11-IS_AN-IOC11 130.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC4-IAC1)) """ then """ angle_coeff IHOC-IOC4-IAC1 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC4-IHOC)) """ then """ angle_coeff IAC1-IOC4-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC2)) """ then """ angle_coeff ISC2-IOC12-ISC2 170.000000000000000 144.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC3)) """ then """ angle_coeff ISC2-IOC12-ISC3 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC2)) """ then """ angle_coeff ISC3-IOC12-ISC2 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC3)) """ then """ angle_coeff ISC3-IOC12-ISC3 170.000000000000000 174.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC14-IHOY)) """ then """ angle_coeff ISC3-IOC14-IHOY 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC3)) """ then """ angle_coeff IHOY-IOC14-ISC3 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC12)) """ then """ angle_coeff IOC12-ISC2-IOC12 170.000000000000000 100.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC13)) """ then """ angle_coeff IOC12-ISC2-IOC13 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC12)) """ then """ angle_coeff IOC13-ISC2-IOC12 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC12)) """ then """ angle_coeff IOC12-ISC3-IOC12 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC14)) """ then """ angle_coeff IOC12-ISC3-IOC14 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC12)) """ then """ angle_coeff IOC14-ISC3-IOC12 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC13)) """ then """ angle_coeff IOC13-ISC2-IOC13 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOAP1-IPAP-IOAP1)) """ then """ angle_coeff IOAP1-IPAP-IOAP1 125.000000000000000 109.469999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOP-IOAP1-IPAP)) """ then """ angle_coeff IHOP-IOAP1-IPAP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IPAP-IOAP1-IHOP)) """ then """ angle_coeff IPAP-IOAP1-IHOP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-ICPEO)) """ then """ angle_coeff IOPEO-ICPEO-ICPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IOPEO)) """ then """ angle_coeff ICPEO-ICPEO-IOPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-IHPEO)) """ then """ angle_coeff IOPEO-ICPEO-IHPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IOPEO)) """ then """ angle_coeff IHPEO-ICPEO-IOPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IHPEO)) """ then """ angle_coeff IHPEO-ICPEO-IHPEO 39.500000000000000 106.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IHPEO)) """ then """ angle_coeff ICPEO-ICPEO-IHPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-ICPEO)) """ then """ angle_coeff IHPEO-ICPEO-ICPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-IOPEO-ICPEO)) """ then """ angle_coeff ICPEO-IOPEO-ICPEO 60.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOCS-ISCS-IOCS)) """ then """ angle_coeff IOCS-ISCS-IOCS 170.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH_SC-IO_SC-IH_SC)) """ then """ angle_coeff IH_SC-IO_SC-IH_SC 50.000000000000000 104.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH1O-IO2_SC-IH1O)) """ then """ angle_coeff IH1O-IO2_SC-IH1O 46.649999999999999 104.519999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC14)) """ then """ angle_coeff IOC13-ISC2-IOC14 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC13)) """ then """ angle_coeff IOC14-ISC2-IOC13 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC14)) """ then """ angle_coeff IOC12-ISC2-IOC14 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC12)) """ then """ angle_coeff IOC14-ISC2-IOC12 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC14-IHOY)) """ then """ angle_coeff ISC2-IOC14-IHOY 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC2)) """ then """ angle_coeff IHOY-IOC14-ISC2 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC14)) """ then """ angle_coeff IOC14-ISC3-IOC14 170.000000000000000 110.980000000000004 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-IHOY)) """ then """ angle_coeff ISC2-IOC12-IHOY 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC2)) """ then """ angle_coeff IHOY-IOC12-ISC2 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-IHOY)) """ then """ angle_coeff ISC3-IOC12-IHOY 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC3)) """ then """ angle_coeff IHOY-IOC12-ISC3 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM1)) """ then """ angle_coeff ISM1-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM2)) """ then """ angle_coeff ISM1-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM1)) """ then """ angle_coeff ISM2-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM3)) """ then """ angle_coeff ISM1-IMO1-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM1)) """ then """ angle_coeff ISM3-IMO1-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM4)) """ then """ angle_coeff ISM1-IMO1-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM1)) """ then """ angle_coeff ISM4-IMO1-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM1)) """ then """ angle_coeff ISM1-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM2)) """ then """ angle_coeff ISM1-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM1)) """ then """ angle_coeff ISM2-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM3)) """ then """ angle_coeff ISM1-IMO2-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM1)) """ then """ angle_coeff ISM3-IMO2-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM4)) """ then """ angle_coeff ISM1-IMO2-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM1)) """ then """ angle_coeff ISM4-IMO2-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM2)) """ then """ angle_coeff ISM2-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM3)) """ then """ angle_coeff ISM2-IMO1-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM2)) """ then """ angle_coeff ISM3-IMO1-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM4)) """ then """ angle_coeff ISM2-IMO1-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM2)) """ then """ angle_coeff ISM4-IMO1-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM2)) """ then """ angle_coeff ISM2-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM3)) """ then """ angle_coeff ISM2-IMO2-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM2)) """ then """ angle_coeff ISM3-IMO2-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM4)) """ then """ angle_coeff ISM2-IMO2-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM2)) """ then """ angle_coeff ISM4-IMO2-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM3)) """ then """ angle_coeff ISM3-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM4)) """ then """ angle_coeff ISM3-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM3)) """ then """ angle_coeff ISM4-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM3)) """ then """ angle_coeff ISM3-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM4)) """ then """ angle_coeff ISM3-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM3)) """ then """ angle_coeff ISM4-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM4)) """ then """ angle_coeff ISM4-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM4)) """ then """ angle_coeff ISM4-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO2)) """ then """ angle_coeff IMO1-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO1)) """ then """ angle_coeff IMO2-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO2)) """ then """ angle_coeff IMO1-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO1)) """ then """ angle_coeff IMO2-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO2)) """ then """ angle_coeff IMO1-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO1)) """ then """ angle_coeff IMO2-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO2)) """ then """ angle_coeff IMO1-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO1)) """ then """ angle_coeff IMO2-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO1)) """ then """ angle_coeff IMO1-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO1)) """ then """ angle_coeff IMO1-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO1)) """ then """ angle_coeff IMO1-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO1)) """ then """ angle_coeff IMO1-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO2)) """ then """ angle_coeff IMO2-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO2)) """ then """ angle_coeff IMO2-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO2)) """ then """ angle_coeff IMO2-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO2)) """ then """ angle_coeff IMO2-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICG1)) """ then """ angle_coeff ICG1-ICG1-ICG1 60.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICGE)) """ then """ angle_coeff ICG1-ICG1-ICGE 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICG1)) """ then """ angle_coeff ICGE-ICG1-ICG1 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICGE)) """ then """ angle_coeff ICGE-ICG1-ICGE 50.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW1)) """ then """ angle_coeff ISW1-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW2)) """ then """ angle_coeff ISW1-IW1-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW1)) """ then """ angle_coeff ISW2-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW3)) """ then """ angle_coeff ISW1-IW1-ISW3 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW1)) """ then """ angle_coeff ISW3-IW1-ISW1 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW4)) """ then """ angle_coeff ISW1-IW1-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW1)) """ then """ angle_coeff ISW4-IW1-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW2)) """ then """ angle_coeff ISW1-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW1)) """ then """ angle_coeff ISW2-IW2-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW3)) """ then """ angle_coeff ISW1-IW2-ISW3 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW1)) """ then """ angle_coeff ISW3-IW2-ISW1 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW4)) """ then """ angle_coeff ISW1-IW2-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW1)) """ then """ angle_coeff ISW4-IW2-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW3)) """ then """ angle_coeff ISW2-IW1-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW2)) """ then """ angle_coeff ISW3-IW1-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW4)) """ then """ angle_coeff ISW2-IW1-ISW4 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW2)) """ then """ angle_coeff ISW4-IW1-ISW2 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW2)) """ then """ angle_coeff ISW2-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW3)) """ then """ angle_coeff ISW2-IW2-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW2)) """ then """ angle_coeff ISW3-IW2-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW4)) """ then """ angle_coeff ISW2-IW2-ISW4 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW2)) """ then """ angle_coeff ISW4-IW2-ISW2 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW3)) """ then """ angle_coeff ISW3-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW4)) """ then """ angle_coeff ISW3-IW1-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW3)) """ then """ angle_coeff ISW4-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW4)) """ then """ angle_coeff ISW3-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW3)) """ then """ angle_coeff ISW4-IW2-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW4)) """ then """ angle_coeff ISW4-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW2)) """ then """ angle_coeff IW1-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW1)) """ then """ angle_coeff IW2-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW2)) """ then """ angle_coeff IW1-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW1)) """ then """ angle_coeff IW2-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW2)) """ then """ angle_coeff IW1-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW1)) """ then """ angle_coeff IW2-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW2)) """ then """ angle_coeff IW1-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW1)) """ then """ angle_coeff IW2-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW1)) """ then """ angle_coeff IW1-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW1)) """ then """ angle_coeff IW1-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW1)) """ then """ angle_coeff IW1-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW1)) """ then """ angle_coeff IW1-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW2)) """ then """ angle_coeff IW2-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW2)) """ then """ angle_coeff IW2-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW2)) """ then """ angle_coeff IW2-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW2)) """ then """ angle_coeff IW2-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO1)) """ then """ angle_coeff OCO1-COO-OCO1 94.153000000000006 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO2)) """ then """ angle_coeff OCO1-COO-OCO2 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO1)) """ then """ angle_coeff OCO2-COO-OCO1 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO2)) """ then """ angle_coeff OCO2-COO-OCO2 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO1-COO)) """ then """ angle_coeff COO-OCO1-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO2-COO)) """ then """ angle_coeff COO-OCO2-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ 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 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ 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 -8.5449999999999999289 variable xhi_orig string $(xhi) variable xhi_orig string 8.5449999999999999289 variable ylo_orig string $(ylo) variable ylo_orig string -7.4669999999999996376 variable yhi_orig string $(yhi) variable yhi_orig string 7.4669999999999996376 variable zlo_orig string $(zlo) variable zlo_orig string -6.0715000000000003411 variable zhi_orig string $(zhi) variable zhi_orig string 6.0715000000000003411 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 -8.5022749999999991388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5022749999999991388 8.5022749999999991388 y final -7.4296649999999999636 7.4296649999999999636 z final -6.0411425000000003038 6.0411425000000003038 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.502275 -7.467 -6.0715) to (8.502275 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0715) to (8.502275 7.429665 6.0715) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.502275 -7.429665 -6.0411425) to (8.502275 7.429665 6.0411425) 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) = 0.29139591 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021308595 estimated relative force accuracy = 6.41702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 2 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) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1457293 -3.8041737 1514.2993 23567.158 11578.716 -562.75165 -21511.181 -473.44975 -87.726329 1494.4972 23258.977 11427.304 -555.39269 -21229.885 -467.25857 Loop time of 1.262e-06 on 1 procs for 0 steps with 216 atoms 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88662 ave 88662 max 88662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88662 Ave neighs/atom = 410.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12060.259357781800645 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 -8.5044112500000004218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5044112500000004218 8.5044112500000004218 y final -7.4315317499999995476 7.4315317499999995476 z final -6.0426603750000005277 6.0426603750000005277 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5044113 -7.429665 -6.0411425) to (8.5044113 7.429665 6.0411425) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0411425) to (8.5044113 7.4315317 6.0411425) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5044113 -7.4315317 -6.0426604) to (8.5044113 7.4315317 6.0426604) 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) = 0.28871051 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00026782541 estimated relative force accuracy = 8.0654827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1408443 -3.8042501 775.57592 22841.536 10846.085 -562.6882 -21524.403 -473.54381 -87.728092 765.43392 22542.843 10704.254 -555.33008 -21242.934 -467.3514 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 410.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11337.510164630106374 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 -8.5065474999999999284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5065474999999999284 8.5065474999999999284 y final -7.4333985000000000198 7.4333985000000000198 z final -6.0441782500000007516 6.0441782500000007516 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5065475 -7.4315317 -6.0426604) to (8.5065475 7.4315317 6.0426604) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0426604) to (8.5065475 7.4333985 6.0426604) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5065475 -7.4333985 -6.0441783) to (8.5065475 7.4333985 6.0441783) 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) = 0.29137099 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021337875 estimated relative force accuracy = 6.4258377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1359603 -3.8043239 36.723919 22116.301 10113.619 -562.62054 -21537.836 -473.61984 -87.729795 36.24369 21827.092 9981.3661 -555.2633 -21256.191 -467.42644 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 410.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10614.900528374069836 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 -8.508683749999999435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.508683749999999435 8.508683749999999435 y final -7.4352652499999996039 7.4352652499999996039 z final -6.0456961250000000874 6.0456961250000000874 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5086837 -7.4333985 -6.0441783) to (8.5086837 7.4333985 6.0441783) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0441783) to (8.5086837 7.4352652 6.0441783) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.5086837 -7.4352652 -6.0456961) to (8.5086837 7.4352652 6.0456961) 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) = 0.29135854 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021352528 estimated relative force accuracy = 6.4302504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1310797 -3.8043921 -700.55013 21391.694 9382.1157 -562.53906 -21550.684 -473.68885 -87.731366 -691.38922 21111.961 9259.4283 -555.18288 -21268.871 -467.49455 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 410.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9893.3333398148788547 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 -8.5108200000000007179 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5108200000000007179 8.5108200000000007179 y final -7.4371319999999991879 7.4371319999999991879 z final -6.0472140000000003113 6.0472140000000003113 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.51082 -7.4352652 -6.0456961) to (8.51082 7.4352652 6.0456961) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.0456961) to (8.51082 7.437132 6.0456961) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.51082 -7.437132 -6.047214) to (8.51082 7.437132 6.047214) 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) = 0.29134608 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021367189 estimated relative force accuracy = 6.4346656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1261947 -3.8044546 -1436.9584 20667.786 8651.523 -562.51983 -21563.484 -473.79551 -87.732808 -1418.1677 20397.519 8538.3894 -555.16391 -21281.504 -467.59981 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88536 ave 88536 max 88536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88536 Ave neighs/atom = 409.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9172.5802106954452029 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 -8.5129562500000002245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5129562500000002245 8.5129562500000002245 y final -7.4389987499999996601 7.4389987499999996601 z final -6.0487318750000005352 6.0487318750000005352 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5129563 -7.437132 -6.047214) to (8.5129563 7.437132 6.047214) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.047214) to (8.5129563 7.4389987 6.047214) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5129563 -7.4389987 -6.0487319) to (8.5129563 7.4389987 6.0487319) 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) = 0.29133362 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021381859 estimated relative force accuracy = 6.4390835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1213098 -3.8045144 -2173.372 19944.431 7921.1491 -562.45887 -21576.636 -473.86187 -87.734187 -2144.9514 19683.623 7817.5663 -555.10374 -21294.484 -467.6653 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88482 ave 88482 max 88482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88482 Ave neighs/atom = 409.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8452.0793129890844284 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 -8.5150924999999997311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5150924999999997311 8.5150924999999997311 y final -7.4408655000000001323 7.4408655000000001323 z final -6.0502497500000007591 6.0502497500000007591 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5150925 -7.4389987 -6.0487319) to (8.5150925 7.4389987 6.0487319) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0487319) to (8.5150925 7.4408655 6.0487319) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5150925 -7.4408655 -6.0502498) to (8.5150925 7.4408655 6.0502498) 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) = 0.29132117 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021396538 estimated relative force accuracy = 6.4435039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.116425 -3.8045687 -2909.0233 19221.956 7191.5895 -562.38809 -21589.825 -473.93587 -87.73544 -2870.9828 18970.596 7097.547 -555.03389 -21307.501 -467.73833 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88464 ave 88464 max 88464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88464 Ave neighs/atom = 409.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7732.38665598913758 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 -8.5172287500000010141 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5172287500000010141 8.5172287500000010141 y final -7.4427322499999997163 7.4427322499999997163 z final -6.0517676250000000948 6.0517676250000000948 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5172288 -7.4408655 -6.0502498) to (8.5172288 7.4408655 6.0502498) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0502498) to (8.5172288 7.4427322 6.0502498) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.5172288 -7.4427322 -6.0517676) to (8.5172288 7.4427322 6.0517676) 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) = 0.29130872 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021411225 estimated relative force accuracy = 6.4479269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1115404 -3.8046188 -3644.0029 18500.107 6462.6873 -562.32505 -21602.98 -474.02163 -87.736595 -3596.3512 18258.186 6378.1765 -554.97167 -21320.483 -467.82297 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88446 ave 88446 max 88446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88446 Ave neighs/atom = 409.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7013.3369963704726615 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 -8.5193650000000005207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5193650000000005207 8.5193650000000005207 y final -7.4445989999999993003 7.4445989999999993003 z final -6.0532855000000003187 6.0532855000000003187 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.519365 -7.4427322 -6.0517676) to (8.519365 7.4427322 6.0517676) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0517676) to (8.519365 7.444599 6.0517676) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.519365 -7.444599 -6.0532855) to (8.519365 7.444599 6.0532855) 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) = 0.29129626 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021425921 estimated relative force accuracy = 6.4523525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1066548 -3.8046639 -4378.2144 17778.973 5734.4885 -562.26059 -21616.128 -474.0901 -87.737634 -4320.9617 17546.482 5659.5001 -554.90806 -21333.459 -467.89055 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88398 ave 88398 max 88398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88398 Ave neighs/atom = 409.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6295.0067008611549682 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 -8.5215012500000000273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5215012500000000273 8.5215012500000000273 y final -7.4464657499999997725 7.4464657499999997725 z final -6.0548033750000005426 6.0548033750000005426 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5215013 -7.444599 -6.0532855) to (8.5215013 7.444599 6.0532855) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0532855) to (8.5215013 7.4464657 6.0532855) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5215013 -7.4464657 -6.0548034) to (8.5215013 7.4464657 6.0548034) 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) = 0.29128381 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021440626 estimated relative force accuracy = 6.4567807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1017698 -3.8047037 -5111.7002 17058.637 5007.1084 -562.19472 -21629.298 -474.16534 -87.738553 -5044.8558 16835.566 4941.6318 -554.84305 -21346.458 -467.96481 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88380 ave 88380 max 88380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88380 Ave neighs/atom = 409.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5577.447372692297904 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 -8.5236374999999995339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5236374999999995339 8.5236374999999995339 y final -7.4483325000000002447 7.4483325000000002447 z final -6.0563212500000007665 6.0563212500000007665 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5236375 -7.4464657 -6.0548034) to (8.5236375 7.4464657 6.0548034) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0548034) to (8.5236375 7.4483325 6.0548034) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5236375 -7.4483325 -6.0563213) to (8.5236375 7.4483325 6.0563213) 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) = 0.29127136 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021455338 estimated relative force accuracy = 6.4612115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0968851 -3.8047394 -5844.5074 16338.893 4280.3708 -562.12534 -21642.435 -474.23704 -87.739375 -5768.0804 16125.234 4224.3975 -554.77458 -21359.423 -468.03556 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88368 ave 88368 max 88368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88368 Ave neighs/atom = 409.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4860.5169704663749144 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 -8.5257737500000008168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5257737500000008168 8.5257737500000008168 y final -7.4501992499999998287 7.4501992499999998287 z final -6.0578391250000001023 6.0578391250000001023 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5257738 -7.4483325 -6.0563213) to (8.5257738 7.4483325 6.0563213) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0563213) to (8.5257738 7.4501992 6.0563213) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.5257738 -7.4501992 -6.0578391) to (8.5257738 7.4501992 6.0578391) 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) = 0.29125891 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002147006 estimated relative force accuracy = 6.4656448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0919994 -3.8047696 -6576.5645 15620.042 3554.3348 -562.06287 -21655.584 -474.32094 -87.740072 -6490.5645 15415.783 3507.8557 -554.71293 -21372.4 -468.11837 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88320 ave 88320 max 88320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88320 Ave neighs/atom = 408.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4144.3581139697298568 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 -8.5279100000000003234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5279100000000003234 8.5279100000000003234 y final -7.4520659999999994128 7.4520659999999994128 z final -6.0593570000000003262 6.0593570000000003262 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.52791 -7.4501992 -6.0578391) to (8.52791 7.4501992 6.0578391) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.0578391) to (8.52791 7.452066 6.0578391) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.52791 -7.452066 -6.059357) to (8.52791 7.452066 6.059357) 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) = 0.29124646 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002148479 estimated relative force accuracy = 6.4700807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0871139 -3.8047952 -7307.8873 14901.748 2829.0849 -561.99629 -21668.727 -474.38684 -87.740663 -7212.3241 14706.882 2792.0897 -554.64722 -21385.371 -468.18341 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88296 ave 88296 max 88296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88296 Ave neighs/atom = 408.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3428.8825175839774602 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 -8.53004624999999983 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.53004624999999983 8.53004624999999983 y final -7.4539327499999989968 7.4539327499999989968 z final -6.0608748750000005501 6.0608748750000005501 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5300462 -7.452066 -6.059357) to (8.5300462 7.452066 6.059357) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.059357) to (8.5300462 7.4539327 6.059357) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5300462 -7.4539327 -6.0608749) to (8.5300462 7.4539327 6.0608749) 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) = 0.29123401 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021499529 estimated relative force accuracy = 6.4745193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0822287 -3.804816 -8038.5197 14184.227 2104.5359 -561.92816 -21681.843 -474.46108 -87.741141 -7933.4021 13998.744 2077.0155 -554.57998 -21398.315 -468.25668 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88254 ave 88254 max 88254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88254 Ave neighs/atom = 408.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2714.1190801461139017 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 -8.532182500000001113 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.532182500000001113 8.532182500000001113 y final -7.4557995000000003571 7.4557995000000003571 z final -6.062392750000000774 6.062392750000000774 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5321825 -7.4539327 -6.0608749) to (8.5321825 7.4539327 6.0608749) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0608749) to (8.5321825 7.4557995 6.0608749) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5321825 -7.4557995 -6.0623928) to (8.5321825 7.4557995 6.0623928) 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) = 0.29122156 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021514276 estimated relative force accuracy = 6.4789603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0773445 -3.8048313 -8768.3969 13467.803 1380.7746 -561.82377 -21695.067 -474.59527 -87.741494 -8653.7349 13291.688 1362.7186 -554.47695 -21411.367 -468.38911 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88248 ave 88248 max 88248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88248 Ave neighs/atom = 408.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2000.2240049861704847 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 -8.5343187500000006196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5343187500000006196 8.5343187500000006196 y final -7.4576662499999999412 7.4576662499999999412 z final -6.0639106250000001097 6.0639106250000001097 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5343188 -7.4557995 -6.0623928) to (8.5343188 7.4557995 6.0623928) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0623928) to (8.5343188 7.4576662 6.0623928) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.5343188 -7.4576662 -6.0639106) to (8.5343188 7.4576662 6.0639106) 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) = 0.29120912 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021529032 estimated relative force accuracy = 6.483404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0724586 -3.8048427 -9497.5952 12751.634 657.61095 -561.76882 -21708.173 -474.68372 -87.741757 -9373.3977 12584.884 649.01155 -554.42272 -21424.301 -468.4764 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87810 ave 87810 max 87810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87810 Ave neighs/atom = 406.52778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1286.8326390613290187 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 -8.5364550000000001262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5364550000000001262 8.5364550000000001262 y final -7.4595329999999995252 7.4595329999999995252 z final -6.0654285000000003336 6.0654285000000003336 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.536455 -7.4576662 -6.0639106) to (8.536455 7.4576662 6.0639106) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0639106) to (8.536455 7.459533 6.0639106) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.536455 -7.459533 -6.0654285) to (8.536455 7.459533 6.0654285) 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) = 0.29119667 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021543796 estimated relative force accuracy = 6.4878503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0675723 -3.8048487 -10226.066 12036.316 -64.779859 -561.69479 -21721.291 -474.74957 -87.741896 -10092.342 11878.92 -63.93275 -554.34965 -21437.247 -468.5414 Loop time of 5.01e-07 on 1 procs for 0 steps with 216 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87684 ave 87684 max 87684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87684 Ave neighs/atom = 405.94444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 574.21503520214275795 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 -8.5385912499999996328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5385912 -7.459533 -6.0654285) to (8.5385912 7.459533 6.0654285) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0654285) to (8.5385912 7.4613997 6.0654285) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) 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) = 0.28850254 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002708714 estimated relative force accuracy = 8.1572118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0626869 -3.8048489 -10953.307 11321.763 -786.15578 -561.64506 -21734.047 -474.83719 -87.741901 -10810.074 11173.712 -775.87543 -554.30058 -21449.836 -468.62787 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87588 ave 87588 max 87588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87588 Ave neighs/atom = 405.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 137.4125321437778382 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 -8.5407275000000009157 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5407275000000009157 8.5407275000000009157 y final -7.4632665000000004696 7.4632665000000004696 z final -6.0684642500000007814 6.0684642500000007814 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5407275 -7.4613997 -6.0669464) to (8.5407275 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0669464) to (8.5407275 7.4632665 6.0669464) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5407275 -7.4632665 -6.0684643) to (8.5407275 7.4632665 6.0684643) 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) = 0.29117178 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021573351 estimated relative force accuracy = 6.4967506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0578008 -3.8048439 -11679.616 10608.19 -1506.8842 -561.53207 -21747.024 -474.8654 -87.741786 -11526.884 10469.469 -1487.1791 -554.18906 -21462.644 -468.65571 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87504 ave 87504 max 87504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87504 Ave neighs/atom = 405.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5428637500000004223 8.5428637500000004223 y final -7.4651332500000000536 7.4651332500000000536 z final -6.0699821250000001172 6.0699821250000001172 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5428638 -7.4632665 -6.0684643) to (8.5428638 7.4632665 6.0684643) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0684643) to (8.5428638 7.4651333 6.0684643) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.5428638 -7.4651333 -6.0699821) to (8.5428638 7.4651333 6.0699821) 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) = 0.28847658 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027125402 estimated relative force accuracy = 8.1687342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0529193 -3.8048335 -12404.707 9895.4535 -2226.8531 -561.48333 -21760.177 -474.85494 -87.741546 -12242.494 9766.0533 -2197.7332 -554.14097 -21475.625 -468.64539 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87432 ave 87432 max 87432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87432 Ave neighs/atom = 404.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5449999999999999289 8.5449999999999999289 y final -7.4669999999999996376 7.4669999999999996376 z final -6.0715000000000003411 6.0715000000000003411 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.545 -7.4651333 -6.0699821) to (8.545 7.4651333 6.0699821) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0699821) to (8.545 7.467 6.0699821) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.545 -7.467 -6.0715) to (8.545 7.467 6.0715) 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) = 0.29114689 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002160294 estimated relative force accuracy = 6.5056612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0480332 -3.8048186 -13130.766 9183.7349 -2945.7072 -561.41306 -21773.607 -474.93186 -87.741201 -12959.059 9063.6417 -2907.187 -554.07161 -21488.879 -468.72131 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87366 ave 87366 max 87366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87366 Ave neighs/atom = 404.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5471362500000012119 8.5471362500000012119 y final -7.4688667500000001098 7.4688667500000001098 z final -6.073017875000000565 6.073017875000000565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5471363 -7.467 -6.0715) to (8.5471363 7.467 6.0715) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0715) to (8.5471363 7.4688668 6.0715) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5471363 -7.4688668 -6.0730179) to (8.5471363 7.4688668 6.0730179) 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) = 0.28845062 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027163705 estimated relative force accuracy = 8.180269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0431472 -3.8047983 -13854.687 8471.9159 -3664.3051 -561.33263 -21786.655 -475.0825 -87.740733 -13673.513 8361.1309 -3616.388 -553.99224 -21501.757 -468.86997 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87330 ave 87330 max 87330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87330 Ave neighs/atom = 404.30556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5492724999999989421 8.5492724999999989421 y final -7.4707334999999988057 7.4707334999999988057 z final -6.0745357499999999007 6.0745357499999999007 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5492725 -7.4688668 -6.0730179) to (8.5492725 7.4688668 6.0730179) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0730179) to (8.5492725 7.4707335 6.0730179) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5492725 -7.4707335 -6.0745357) to (8.5492725 7.4707335 6.0745357) 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) = 0.29112201 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021632563 estimated relative force accuracy = 6.5145822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0382605 -3.8047755 -14579.123 7760.8641 -4382.5747 -561.27965 -21800.156 -475.15457 -87.740207 -14388.476 7659.3773 -4325.265 -553.93995 -21515.082 -468.9411 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87240 ave 87240 max 87240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87240 Ave neighs/atom = 403.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5514087500000002251 8.5514087500000002251 y final -7.472600250000000166 7.472600250000000166 z final -6.0760536250000001246 6.0760536250000001246 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5514088 -7.4707335 -6.0745357) to (8.5514088 7.4707335 6.0745357) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0745357) to (8.5514088 7.4726003 6.0745357) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.5514088 -7.4726003 -6.0760536) to (8.5514088 7.4726003 6.0760536) 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) = 0.28842466 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002720205 estimated relative force accuracy = 8.1918165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0333749 -3.804747 -15302.097 7050.5338 -5099.5605 -561.13111 -21813.108 -475.18684 -87.739551 -15101.995 6958.3358 -5032.875 -553.79334 -21527.864 -468.97295 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87126 ave 87126 max 87126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87126 Ave neighs/atom = 403.36111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5535449999999997317 8.5535449999999997317 y final -7.4744669999999988619 7.4744669999999988619 z final -6.0775714999999994603 6.0775714999999994603 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.553545 -7.4726003 -6.0760536) to (8.553545 7.4726003 6.0760536) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0760536) to (8.553545 7.474467 6.0760536) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.553545 -7.474467 -6.0775715) to (8.553545 7.474467 6.0775715) 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) = 0.29109713 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021662221 estimated relative force accuracy = 6.5235135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0284877 -3.8047141 -16025.111 6341.0318 -5816.3959 -561.1596 -21826.48 -475.29169 -87.738793 -15815.555 6258.1118 -5740.3365 -553.82146 -21541.061 -469.07643 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87078 ave 87078 max 87078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87078 Ave neighs/atom = 403.13889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5556812499999992383 8.5556812499999992383 y final -7.4763337499999993341 7.4763337499999993341 z final -6.0790893750000005724 6.0790893750000005724 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5556812 -7.474467 -6.0775715) to (8.5556812 7.474467 6.0775715) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0775715) to (8.5556812 7.4763337 6.0775715) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5556812 -7.4763337 -6.0790894) to (8.5556812 7.4763337 6.0790894) 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) = 0.29108469 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021677063 estimated relative force accuracy = 6.527983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0236018 -3.8046767 -16746.95 5631.9113 -6532.4166 -561.0673 -21839.696 -475.37789 -87.737929 -16527.955 5558.2643 -6446.9939 -553.73038 -21554.104 -469.1615 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87018 ave 87018 max 87018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87018 Ave neighs/atom = 402.86111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5578175000000005213 8.5578175000000005213 y final -7.4782004999999998063 7.4782004999999998063 z final -6.0806072500000007963 6.0806072500000007963 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5578175 -7.4763337 -6.0790894) to (8.5578175 7.4763337 6.0790894) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0790894) to (8.5578175 7.4782005 6.0790894) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5578175 -7.4782005 -6.0806073) to (8.5578175 7.4782005 6.0806073) 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) = 0.29107226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021691913 estimated relative force accuracy = 6.5324551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.018715 -3.804634 -17468.196 4923.7892 -7247.5071 -561.01184 -21853.01 -475.4428 -87.736945 -17239.769 4859.4022 -7152.7334 -553.67564 -21567.244 -469.22556 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86970 ave 86970 max 86970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86970 Ave neighs/atom = 402.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5599537500000000279 8.5599537500000000279 y final -7.4800672499999993903 7.4800672499999993903 z final -6.082125125000000132 6.082125125000000132 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5599538 -7.4782005 -6.0806073) to (8.5599538 7.4782005 6.0806073) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0806073) to (8.5599538 7.4800672 6.0806073) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.5599538 -7.4800672 -6.0821251) to (8.5599538 7.4800672 6.0821251) 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) = 0.29105982 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021706772 estimated relative force accuracy = 6.5369298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0138287 -3.8045864 -18188.862 4216.3797 -7962.0598 -560.94609 -21866.072 -475.50788 -87.735846 -17951.011 4161.2433 -7857.942 -553.61075 -21580.135 -469.28979 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5620899999999995345 8.5620899999999995345 y final -7.4819339999999998625 7.4819339999999998625 z final -6.083643000000000356 6.083643000000000356 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.56209 -7.4800672 -6.0821251) to (8.56209 7.4800672 6.0821251) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.0821251) to (8.56209 7.481934 6.0821251) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.56209 -7.481934 -6.083643) to (8.56209 7.481934 6.083643) 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) = 0.29104738 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021721639 estimated relative force accuracy = 6.5414071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0089421 -3.8045343 -18908.836 3509.4197 -8675.9867 -560.8817 -21879.126 -475.57964 -87.734647 -18661.57 3463.5279 -8562.5331 -553.5472 -21593.018 -469.36061 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86802 ave 86802 max 86802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86802 Ave neighs/atom = 401.86111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5642262500000008174 8.5642262500000008174 y final -7.4838007500000003347 7.4838007500000003347 z final -6.0851608750000005799 6.0851608750000005799 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5642263 -7.481934 -6.083643) to (8.5642263 7.481934 6.083643) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.083643) to (8.5642263 7.4838008 6.083643) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5642263 -7.4838008 -6.0851609) to (8.5642263 7.4838008 6.0851609) 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) = 0.29103495 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021736515 estimated relative force accuracy = 6.545887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0040556 -3.8044778 -19628.144 2803.1926 -9389.2548 -560.80519 -21892.216 -475.64681 -87.733343 -19371.472 2766.536 -9266.474 -553.47169 -21605.937 -469.4269 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86682 ave 86682 max 86682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86682 Ave neighs/atom = 401.30556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.566362500000000324 8.566362500000000324 y final -7.4856674999999990305 7.4856674999999990305 z final -6.0866787499999999156 6.0866787499999999156 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5663625 -7.4838008 -6.0851609) to (8.5663625 7.4838008 6.0851609) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0851609) to (8.5663625 7.4856675 6.0851609) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5663625 -7.4856675 -6.0866787) to (8.5663625 7.4856675 6.0866787) 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) = 0.28833388 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027336583 estimated relative force accuracy = 8.2323309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9991693 -3.8044163 -20346.373 2097.4469 -10101.623 -560.74069 -21904.981 -475.71082 -87.731925 -20080.309 2070.0191 -9969.5272 -553.40804 -21618.535 -469.49007 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86658 ave 86658 max 86658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86658 Ave neighs/atom = 401.19444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5684987499999998306 8.5684987499999998306 y final -7.4875342499999995027 7.4875342499999995027 z final -6.0881966250000001395 6.0881966250000001395 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5684987 -7.4856675 -6.0866787) to (8.5684987 7.4856675 6.0866787) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0866787) to (8.5684987 7.4875342 6.0866787) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.5684987 -7.4875342 -6.0881966) to (8.5684987 7.4875342 6.0881966) 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) = 0.29101008 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021766293 estimated relative force accuracy = 6.5548545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9942822 -3.8043497 -21064.579 1392.8484 -10813.532 -560.68019 -21918.292 -475.78482 -87.730389 -20789.123 1374.6345 -10672.127 -553.34832 -21631.672 -469.5631 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86556 ave 86556 max 86556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86556 Ave neighs/atom = 400.72222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5706349999999993372 8.5706349999999993372 y final -7.4894009999999990868 7.4894009999999990868 z final -6.0897144999999994752 6.0897144999999994752 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.570635 -7.4875342 -6.0881966) to (8.570635 7.4875342 6.0881966) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0881966) to (8.570635 7.489401 6.0881966) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.570635 -7.489401 -6.0897145) to (8.570635 7.489401 6.0897145) 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) = 0.29099765 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021781195 estimated relative force accuracy = 6.5593421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9893978 -3.804277 -21781.499 688.73116 -11524.415 -560.60564 -21931.201 -475.85162 -87.728713 -21496.668 679.72481 -11373.713 -553.27475 -21644.413 -469.62904 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86496 ave 86496 max 86496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86496 Ave neighs/atom = 400.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5727712499999988438 8.5727712499999988438 y final -7.491267749999999559 7.491267749999999559 z final -6.0912323750000005873 6.0912323750000005873 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5727712 -7.489401 -6.0897145) to (8.5727712 7.489401 6.0897145) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0897145) to (8.5727712 7.4912677 6.0897145) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5727712 -7.4912677 -6.0912324) to (8.5727712 7.4912677 6.0912324) 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) = 0.29098522 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021796105 estimated relative force accuracy = 6.5638324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9845087 -3.8042011 -22497.902 -14.646042 -12234.743 -560.48483 -21944.115 -475.86016 -87.726961 -22203.703 -14.45452 -12074.752 -553.15552 -21657.158 -469.63746 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86478 ave 86478 max 86478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86478 Ave neighs/atom = 400.36111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5749075000000001268 8.5749075000000001268 y final -7.4931345000000000312 7.4931345000000000312 z final -6.0927502500000008112 6.0927502500000008112 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5749075 -7.4912677 -6.0912324) to (8.5749075 7.4912677 6.0912324) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0912324) to (8.5749075 7.4931345 6.0912324) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5749075 -7.4931345 -6.0927503) to (8.5749075 7.4931345 6.0927503) 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) = 0.28828204 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027413688 estimated relative force accuracy = 8.2555509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9796214 -3.8041184 -23213.15 -716.41797 -12944.236 -560.46381 -21956.934 -475.87958 -87.725055 -22909.598 -707.04956 -12774.967 -553.13477 -21669.81 -469.65663 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86478 ave 86478 max 86478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86478 Ave neighs/atom = 400.36111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5770437499999996334 8.5770437499999996334 y final -7.495001249999998727 7.495001249999998727 z final -6.0942681250000001469 6.0942681250000001469 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5770437 -7.4931345 -6.0927503) to (8.5770437 7.4931345 6.0927503) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0927503) to (8.5770437 7.4950012 6.0927503) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.5770437 -7.4950012 -6.0942681) to (8.5770437 7.4950012 6.0942681) 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) = 0.29096036 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021825952 estimated relative force accuracy = 6.5728206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9747325 -3.8040318 -23928.355 -1418.182 -13653.08 -560.38732 -21970.413 -475.95565 -87.723059 -23615.45 -1399.6368 -13474.543 -553.05929 -21683.111 -469.73171 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86412 ave 86412 max 86412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86412 Ave neighs/atom = 400.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.57917999999999914 8.57917999999999914 y final -7.4968680000000000874 7.4968680000000000874 z final -6.0957860000000003708 6.0957860000000003708 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.57918 -7.4950012 -6.0942681) to (8.57918 7.4950012 6.0942681) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.0942681) to (8.57918 7.496868 6.0942681) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.57918 -7.496868 -6.095786) to (8.57918 7.496868 6.095786) 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) = 0.29094793 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021840888 estimated relative force accuracy = 6.5773186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9698457 -3.8039414 -24642.768 -2119.568 -14361.452 -560.31572 -21983.448 -476.02073 -87.720972 -24320.521 -2091.851 -14173.651 -552.98862 -21695.976 -469.79593 Loop time of 4.8e-07 on 1 procs for 0 steps with 216 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86298 ave 86298 max 86298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86298 Ave neighs/atom = 399.52778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5813162500000004229 8.5813162500000004229 y final -7.4987347500000005596 7.4987347500000005596 z final -6.0973038750000005948 6.0973038750000005948 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5813163 -7.496868 -6.095786) to (8.5813163 7.496868 6.095786) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.095786) to (8.5813163 7.4987348 6.095786) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5813163 -7.4987348 -6.0973039) to (8.5813163 7.4987348 6.0973039) 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) = 0.2909355 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021855833 estimated relative force accuracy = 6.5818191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9649585 -3.8038463 -25356.509 -2820.3213 -15069.138 -560.24972 -21996.492 -476.08587 -87.71878 -25024.928 -2783.4407 -14872.083 -552.92348 -21708.849 -469.86023 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86238 ave 86238 max 86238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86238 Ave neighs/atom = 399.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5834524999999999295 8.5834524999999999295 y final -7.5006014999999992554 7.5006014999999992554 z final -6.0988217499999999305 6.0988217499999999305 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5834525 -7.4987348 -6.0973039) to (8.5834525 7.4987348 6.0973039) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0973039) to (8.5834525 7.5006015 6.0973039) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5834525 -7.5006015 -6.0988217) to (8.5834525 7.5006015 6.0988217) 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) = 0.28823022 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002749096 estimated relative force accuracy = 8.2788209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.960071 -3.8037457 -26069.208 -3520.4555 -15775.894 -560.18388 -22009.347 -476.14277 -87.716461 -25728.308 -3474.4195 -15569.596 -552.8585 -21721.536 -469.91637 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86106 ave 86106 max 86106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86106 Ave neighs/atom = 398.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5855887499999994361 8.5855887499999994361 y final -7.5024682499999997276 7.5024682499999997276 z final -6.1003396250000001544 6.1003396250000001544 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5855887 -7.5006015 -6.0988217) to (8.5855887 7.5006015 6.0988217) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.0988217) to (8.5855887 7.5024682 6.0988217) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.5855887 -7.5024682 -6.1003396) to (8.5855887 7.5024682 6.1003396) 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) = 0.29091065 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021885748 estimated relative force accuracy = 6.5908281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9551842 -3.8036381 -26781.685 -4218.9119 -16481.993 -560.11147 -22022.456 -476.22244 -87.713978 -26431.468 -4163.7423 -16266.463 -552.78705 -21734.474 -469.995 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86058 ave 86058 max 86058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86058 Ave neighs/atom = 398.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5877249999999989427 8.5877249999999989427 y final -7.5043349999999984234 7.5043349999999984234 z final -6.1018574999999994901 6.1018574999999994901 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.587725 -7.5024682 -6.1003396) to (8.587725 7.5024682 6.1003396) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1003396) to (8.587725 7.504335 6.1003396) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.587725 -7.504335 -6.1018575) to (8.587725 7.504335 6.1018575) 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) = 0.29089822 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021900719 estimated relative force accuracy = 6.5953364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9502971 -3.8035257 -27492.67 -4917.1102 -17187.464 -560.04714 -22035.743 -476.27994 -87.711386 -27133.155 -4852.8105 -16962.708 -552.72355 -21747.587 -470.05176 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86058 ave 86058 max 86058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86058 Ave neighs/atom = 398.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 137.4125321437778382 found at scale 0.99924999999999997158 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 -8.5385912499999996328 $(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 -8.5385912499999996328 8.5385912499999996328 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 -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 $(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 -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 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 -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 $(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 -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 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 -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.5385912499999996328 8.5385912499999996328 y final -7.4613997499999991092 7.4613997499999991092 z final -6.0669463750000005575 6.0669463750000005575 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-8.5385912 -7.504335 -6.1018575) to (8.5385912 7.504335 6.1018575) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.1018575) to (8.5385912 7.4613997 6.1018575) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) with tilt (0 0 0) triclinic box = (-8.5385912 -7.4613997 -6.0669464) to (8.5385912 7.4613997 6.0669464) 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) = 0.28850254 grid = 24 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002708714 estimated relative force accuracy = 8.1572118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 15.21 | 15.21 | 15.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -3.8048489 -10953.307 11321.763 -786.15578 -561.64506 -21734.047 -474.83719 -87.741901 -10810.074 11173.712 -775.87543 -554.30058 -21449.836 -468.62787 177 0 -3.8078655 0.018366965 0.024627782 0.020990102 -0.000591128 0.0028452829 0.055878484 -87.811466 0.018126785 0.024305731 0.02071562 -0.00058339798 0.0028080759 0.055147776 Loop time of 0.840826 on 1 procs for 177 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -87.7419005245433 -87.8114659926883 -87.8114659926883 Force two-norm initial, final = 1532.2088 0.0034844908 Force max component initial, final = 1361.3902 0.0030612074 Final line search alpha, max atom move = 0.014302299 4.3782304e-05 Iterations, force evaluations = 177 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3204 | 0.3204 | 0.3204 | 0.0 | 38.11 Bond | 0.0159 | 0.0159 | 0.0159 | 0.0 | 1.89 Kspace | 0.17086 | 0.17086 | 0.17086 | 0.0 | 20.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015685 | 0.00015685 | 0.00015685 | 0.0 | 0.02 Other | | 0.33 | | | 39.25 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87588 ave 87588 max 87588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87588 Ave neighs/atom = 405.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141731 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021118908 estimated relative force accuracy = 6.3598964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 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) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 177 2.1273149 -3.8078656 -0.067922458 0.038857045 -0.020598764 0.0014100859 -0.10794861 0.051180919 -87.811467 -0.067034254 0.038348922 -0.020329399 0.0013916466 -0.10653699 0.05051164 745 0.00073921395 -3.8201943 -15078.219 -18854.303 -19537.974 319.0566 1895.5715 298.65873 -88.095775 -14881.045 -18607.75 -19282.481 314.88438 1870.7836 294.75325 Loop time of 1.66698 on 1 procs for 568 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -87.8114669734597 -88.0957747679813 -88.0957750022002 Force two-norm initial, final = 245.6122 0.20328003 Force max component initial, final = 49.057048 0.017046679 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 568 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99257 | 0.99257 | 0.99257 | 0.0 | 59.54 Bond | 0.044995 | 0.044995 | 0.044995 | 0.0 | 2.70 Kspace | 0.61534 | 0.61534 | 0.61534 | 0.0 | 36.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00335 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87714 ave 87714 max 87714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87714 Ave neighs/atom = 406.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4861993499601293678 variable xhi_orig string $(xhi) variable xhi_orig string 8.4861993499601293678 variable ylo_orig string $(ylo) variable ylo_orig string -7.5138987388297691083 variable yhi_orig string $(yhi) variable yhi_orig string 7.5138987388297691083 variable zlo_orig string $(zlo) variable zlo_orig string -6.065860624655729616 variable zhi_orig string $(zhi) variable zhi_orig string 6.065860624655729616 variable xy_orig string $(xy) variable xy_orig string -0.0070939762322645028708 variable xz_orig string $(xz) variable xz_orig string -0.29586175295646244265 variable yz_orig string $(yz) variable yz_orig string -0.0056540840188102721095 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 -8.4437683532103289252 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final -0.0070585063511031803651 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final -0.0070585063511031803651 xz final -0.2943824441916801371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final -0.0070585063511031803651 xz final -0.2943824441916801371 yz final -0.0056258135987162210395 remap Changing box ... triclinic box = (-8.4437684 -7.5138987 -6.0658606) to (8.4437684 7.5138987 6.0658606) with tilt (-0.0070939762 -0.29586175 -0.005654084) triclinic box = (-8.4437684 -7.4763292 -6.0658606) to (8.4437684 7.4763292 6.0658606) with tilt (-0.0070939762 -0.29586175 -0.005654084) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070939762 -0.29586175 -0.005654084) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29586175 -0.005654084) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29438244 -0.005654084) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29438244 -0.0056258136) 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) = 0.29166519 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020831956 estimated relative force accuracy = 6.2734816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.10665009 -3.8216206 -502.45564 -4294.0134 -4944.9675 317.25164 1895.0804 296.50932 -88.128666 -495.88516 -4237.8617 -4880.3035 313.10302 1870.299 292.63194 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3204.6834563659504056 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 -8.4458899030478189474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 7.4782077198203271706 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 7.4782077198203271706 z final -6.0370477866886149698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 7.4782077198203271706 z final -6.0370477866886149698 6.0370477866886149698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 7.4782077198203271706 z final -6.0370477866886149698 6.0370477866886149698 xy final -0.0070602798451612465772 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 7.4782077198203271706 z final -6.0370477866886149698 6.0370477866886149698 xy final -0.0070602798451612465772 xz final -0.29445640962991925793 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4458899030478189474 8.4458899030478189474 y final -7.4782077198203271706 7.4782077198203271706 z final -6.0370477866886149698 6.0370477866886149698 xy final -0.0070602798451612465772 xz final -0.29445640962991925793 yz final -0.0056272271197209235497 remap Changing box ... triclinic box = (-8.4458899 -7.4763292 -6.0355313) to (8.4458899 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29438244 -0.0056258136) triclinic box = (-8.4458899 -7.4782077 -6.0355313) to (8.4458899 7.4782077 6.0355313) with tilt (-0.0070585064 -0.29438244 -0.0056258136) triclinic box = (-8.4458899 -7.4782077 -6.0370478) to (8.4458899 7.4782077 6.0370478) with tilt (-0.0070585064 -0.29438244 -0.0056258136) triclinic box = (-8.4458899 -7.4782077 -6.0370478) to (8.4458899 7.4782077 6.0370478) with tilt (-0.0070602798 -0.29438244 -0.0056258136) triclinic box = (-8.4458899 -7.4782077 -6.0370478) to (8.4458899 7.4782077 6.0370478) with tilt (-0.0070602798 -0.29445641 -0.0056258136) triclinic box = (-8.4458899 -7.4782077 -6.0370478) to (8.4458899 7.4782077 6.0370478) with tilt (-0.0070602798 -0.29445641 -0.0056272271) 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) = 0.29165279 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020846223 estimated relative force accuracy = 6.2777781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.10131495 -3.8215954 -1238.1907 -5028.8968 -5681.626 317.32708 1895.1856 296.58837 -88.128085 -1221.9992 -4963.1353 -5607.3288 313.17748 1870.4027 292.70996 Loop time of 4.11e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88992 ave 88992 max 88992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88992 Ave neighs/atom = 412 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 7.480086194505035202 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 7.480086194505035202 z final -6.0385642518447788518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 7.480086194505035202 z final -6.0385642518447788518 6.0385642518447788518 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 7.480086194505035202 z final -6.0385642518447788518 6.0385642518447788518 xy final -0.0070620533392193127892 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 7.480086194505035202 z final -6.0385642518447788518 6.0385642518447788518 xy final -0.0070620533392193127892 xz final -0.29453037506815837876 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4480114528853089695 8.4480114528853089695 y final -7.480086194505035202 7.480086194505035202 z final -6.0385642518447788518 6.0385642518447788518 xy final -0.0070620533392193127892 xz final -0.29453037506815837876 yz final -0.0056286406407256260598 remap Changing box ... triclinic box = (-8.4480115 -7.4782077 -6.0370478) to (8.4480115 7.4782077 6.0370478) with tilt (-0.0070602798 -0.29445641 -0.0056272271) triclinic box = (-8.4480115 -7.4800862 -6.0370478) to (8.4480115 7.4800862 6.0370478) with tilt (-0.0070602798 -0.29445641 -0.0056272271) triclinic box = (-8.4480115 -7.4800862 -6.0385643) to (8.4480115 7.4800862 6.0385643) with tilt (-0.0070602798 -0.29445641 -0.0056272271) triclinic box = (-8.4480115 -7.4800862 -6.0385643) to (8.4480115 7.4800862 6.0385643) with tilt (-0.0070620533 -0.29445641 -0.0056272271) triclinic box = (-8.4480115 -7.4800862 -6.0385643) to (8.4480115 7.4800862 6.0385643) with tilt (-0.0070620533 -0.29453038 -0.0056272271) triclinic box = (-8.4480115 -7.4800862 -6.0385643) to (8.4480115 7.4800862 6.0385643) with tilt (-0.0070620533 -0.29453038 -0.0056286406) 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) = 0.29164039 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020860499 estimated relative force accuracy = 6.2820773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.095979407 -3.8215656 -1973.2307 -5762.9345 -6417.4317 317.57998 1895.3093 296.90948 -88.127397 -1947.4273 -5687.5742 -6333.5127 313.42707 1870.5249 293.02687 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88956 ave 88956 max 88956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88956 Ave neighs/atom = 411.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 7.4819646691897423452 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 7.4819646691897423452 z final -6.0400807170009427338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 7.4819646691897423452 z final -6.0400807170009427338 6.0400807170009427338 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 7.4819646691897423452 z final -6.0400807170009427338 6.0400807170009427338 xy final -0.0070638268332773790012 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 7.4819646691897423452 z final -6.0400807170009427338 6.0400807170009427338 xy final -0.0070638268332773790012 xz final -0.29460434050639749959 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4501330027227989916 8.4501330027227989916 y final -7.4819646691897423452 7.4819646691897423452 z final -6.0400807170009427338 6.0400807170009427338 xy final -0.0070638268332773790012 xz final -0.29460434050639749959 yz final -0.0056300541617303285699 remap Changing box ... triclinic box = (-8.450133 -7.4800862 -6.0385643) to (8.450133 7.4800862 6.0385643) with tilt (-0.0070620533 -0.29453038 -0.0056286406) triclinic box = (-8.450133 -7.4819647 -6.0385643) to (8.450133 7.4819647 6.0385643) with tilt (-0.0070620533 -0.29453038 -0.0056286406) triclinic box = (-8.450133 -7.4819647 -6.0400807) to (8.450133 7.4819647 6.0400807) with tilt (-0.0070620533 -0.29453038 -0.0056286406) triclinic box = (-8.450133 -7.4819647 -6.0400807) to (8.450133 7.4819647 6.0400807) with tilt (-0.0070638268 -0.29453038 -0.0056286406) triclinic box = (-8.450133 -7.4819647 -6.0400807) to (8.450133 7.4819647 6.0400807) with tilt (-0.0070638268 -0.29460434 -0.0056286406) triclinic box = (-8.450133 -7.4819647 -6.0400807) to (8.450133 7.4819647 6.0400807) with tilt (-0.0070638268 -0.29460434 -0.0056300542) 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) = 0.29162799 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020874783 estimated relative force accuracy = 6.286379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.090644923 -3.8215308 -2707.3507 -6496.2279 -7152.6474 317.39366 1895.3242 297.0438 -88.126595 -2671.9474 -6411.2784 -7059.1142 313.24318 1870.5396 293.15944 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88866 ave 88866 max 88866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88866 Ave neighs/atom = 411.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 7.4838431438744503765 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 7.4838431438744503765 z final -6.0415971821571066158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 7.4838431438744503765 z final -6.0415971821571066158 6.0415971821571066158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 7.4838431438744503765 z final -6.0415971821571066158 6.0415971821571066158 xy final -0.0070656003273354452132 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 7.4838431438744503765 z final -6.0415971821571066158 6.0415971821571066158 xy final -0.0070656003273354452132 xz final -0.29467830594463656491 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4522545525602890137 8.4522545525602890137 y final -7.4838431438744503765 7.4838431438744503765 z final -6.0415971821571066158 6.0415971821571066158 xy final -0.0070656003273354452132 xz final -0.29467830594463656491 yz final -0.00563146768273503108 remap Changing box ... triclinic box = (-8.4522546 -7.4819647 -6.0400807) to (8.4522546 7.4819647 6.0400807) with tilt (-0.0070638268 -0.29460434 -0.0056300542) triclinic box = (-8.4522546 -7.4838431 -6.0400807) to (8.4522546 7.4838431 6.0400807) with tilt (-0.0070638268 -0.29460434 -0.0056300542) triclinic box = (-8.4522546 -7.4838431 -6.0415972) to (8.4522546 7.4838431 6.0415972) with tilt (-0.0070638268 -0.29460434 -0.0056300542) triclinic box = (-8.4522546 -7.4838431 -6.0415972) to (8.4522546 7.4838431 6.0415972) with tilt (-0.0070656003 -0.29460434 -0.0056300542) triclinic box = (-8.4522546 -7.4838431 -6.0415972) to (8.4522546 7.4838431 6.0415972) with tilt (-0.0070656003 -0.29467831 -0.0056300542) triclinic box = (-8.4522546 -7.4838431 -6.0415972) to (8.4522546 7.4838431 6.0415972) with tilt (-0.0070656003 -0.29467831 -0.0056314677) 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) = 0.29161559 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020889076 estimated relative force accuracy = 6.2906832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.085309481 -3.8214918 -3440.9614 -7229.1354 -7887.2125 317.52422 1895.3215 297.12221 -88.125696 -3395.9649 -7134.6019 -7784.0735 313.37204 1870.5369 293.23682 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88794 ave 88794 max 88794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88794 Ave neighs/atom = 411.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 7.4857216185591575197 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 7.4857216185591575197 z final -6.0431136473132704978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 7.4857216185591575197 z final -6.0431136473132704978 6.0431136473132704978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 7.4857216185591575197 z final -6.0431136473132704978 6.0431136473132704978 xy final -0.0070673738213935105579 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 7.4857216185591575197 z final -6.0431136473132704978 6.0431136473132704978 xy final -0.0070673738213935105579 xz final -0.29475227138287568573 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4543761023977790359 8.4543761023977790359 y final -7.4857216185591575197 7.4857216185591575197 z final -6.0431136473132704978 6.0431136473132704978 xy final -0.0070673738213935105579 xz final -0.29475227138287568573 yz final -0.0056328812037397335902 remap Changing box ... triclinic box = (-8.4543761 -7.4838431 -6.0415972) to (8.4543761 7.4838431 6.0415972) with tilt (-0.0070656003 -0.29467831 -0.0056314677) triclinic box = (-8.4543761 -7.4857216 -6.0415972) to (8.4543761 7.4857216 6.0415972) with tilt (-0.0070656003 -0.29467831 -0.0056314677) triclinic box = (-8.4543761 -7.4857216 -6.0431136) to (8.4543761 7.4857216 6.0431136) with tilt (-0.0070656003 -0.29467831 -0.0056314677) triclinic box = (-8.4543761 -7.4857216 -6.0431136) to (8.4543761 7.4857216 6.0431136) with tilt (-0.0070673738 -0.29467831 -0.0056314677) triclinic box = (-8.4543761 -7.4857216 -6.0431136) to (8.4543761 7.4857216 6.0431136) with tilt (-0.0070673738 -0.29475227 -0.0056314677) triclinic box = (-8.4543761 -7.4857216 -6.0431136) to (8.4543761 7.4857216 6.0431136) with tilt (-0.0070673738 -0.29475227 -0.0056328812) 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) = 0.29160319 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020903377 estimated relative force accuracy = 6.2949899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.079973752 -3.8214478 -4173.7026 -7961.0616 -8620.9975 317.86282 1895.3656 297.23163 -88.124681 -4119.1242 -7856.9569 -8508.263 313.70622 1870.5804 293.34481 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88722 ave 88722 max 88722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88722 Ave neighs/atom = 410.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 7.4876000932438655511 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 7.4876000932438655511 z final -6.044630112469435268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 7.4876000932438655511 z final -6.044630112469435268 6.044630112469435268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 7.4876000932438655511 z final -6.044630112469435268 6.044630112469435268 xy final -0.0070691473154515776373 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 7.4876000932438655511 z final -6.044630112469435268 6.044630112469435268 xy final -0.0070691473154515776373 xz final -0.29482623682111486207 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.456497652235269058 8.456497652235269058 y final -7.4876000932438655511 7.4876000932438655511 z final -6.044630112469435268 6.044630112469435268 xy final -0.0070691473154515776373 xz final -0.29482623682111486207 yz final -0.0056342947247444361003 remap Changing box ... triclinic box = (-8.4564977 -7.4857216 -6.0431136) to (8.4564977 7.4857216 6.0431136) with tilt (-0.0070673738 -0.29475227 -0.0056328812) triclinic box = (-8.4564977 -7.4876001 -6.0431136) to (8.4564977 7.4876001 6.0431136) with tilt (-0.0070673738 -0.29475227 -0.0056328812) triclinic box = (-8.4564977 -7.4876001 -6.0446301) to (8.4564977 7.4876001 6.0446301) with tilt (-0.0070673738 -0.29475227 -0.0056328812) triclinic box = (-8.4564977 -7.4876001 -6.0446301) to (8.4564977 7.4876001 6.0446301) with tilt (-0.0070691473 -0.29475227 -0.0056328812) triclinic box = (-8.4564977 -7.4876001 -6.0446301) to (8.4564977 7.4876001 6.0446301) with tilt (-0.0070691473 -0.29482624 -0.0056328812) triclinic box = (-8.4564977 -7.4876001 -6.0446301) to (8.4564977 7.4876001 6.0446301) with tilt (-0.0070691473 -0.29482624 -0.0056342947) 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) = 0.29159079 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020917687 estimated relative force accuracy = 6.2992992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.074636518 -3.8213987 -4905.7903 -8692.4296 -9354.0072 317.95785 1895.3157 297.36032 -88.123547 -4841.6386 -8578.761 -9231.6873 313.8 1870.5311 293.47182 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5329 ave 5329 max 5329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88668 ave 88668 max 88668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88668 Ave neighs/atom = 410.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 7.4894785679285726943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 7.4894785679285726943 z final -6.0461465776255982618 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 7.4894785679285726943 z final -6.0461465776255982618 6.0461465776255982618 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 7.4894785679285726943 z final -6.0461465776255982618 6.0461465776255982618 xy final -0.0070709208095096429819 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 7.4894785679285726943 z final -6.0461465776255982618 6.0461465776255982618 xy final -0.0070709208095096429819 xz final -0.29490020225935392739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4586192020727590801 8.4586192020727590801 y final -7.4894785679285726943 7.4894785679285726943 z final -6.0461465776255982618 6.0461465776255982618 xy final -0.0070709208095096429819 xz final -0.29490020225935392739 yz final -0.0056357082457491386104 remap Changing box ... triclinic box = (-8.4586192 -7.4876001 -6.0446301) to (8.4586192 7.4876001 6.0446301) with tilt (-0.0070691473 -0.29482624 -0.0056342947) triclinic box = (-8.4586192 -7.4894786 -6.0446301) to (8.4586192 7.4894786 6.0446301) with tilt (-0.0070691473 -0.29482624 -0.0056342947) triclinic box = (-8.4586192 -7.4894786 -6.0461466) to (8.4586192 7.4894786 6.0461466) with tilt (-0.0070691473 -0.29482624 -0.0056342947) triclinic box = (-8.4586192 -7.4894786 -6.0461466) to (8.4586192 7.4894786 6.0461466) with tilt (-0.0070709208 -0.29482624 -0.0056342947) triclinic box = (-8.4586192 -7.4894786 -6.0461466) to (8.4586192 7.4894786 6.0461466) with tilt (-0.0070709208 -0.2949002 -0.0056342947) triclinic box = (-8.4586192 -7.4894786 -6.0461466) to (8.4586192 7.4894786 6.0461466) with tilt (-0.0070709208 -0.2949002 -0.0056357082) 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) = 0.2915784 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020932005 estimated relative force accuracy = 6.3036111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_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) 745 0.069299714 -3.8213451 -5637.2227 -9423.1304 -10086.353 318.04957 1895.3176 297.40292 -88.122313 -5563.5062 -9299.9066 -9954.4565 313.89052 1870.5331 293.51386 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88668 ave 88668 max 88668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88668 Ave neighs/atom = 410.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 7.4913570426132798374 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 7.4913570426132798374 z final -6.0476630427817621438 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 7.4913570426132798374 z final -6.0476630427817621438 6.0476630427817621438 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 7.4913570426132798374 z final -6.0476630427817621438 6.0476630427817621438 xy final -0.0070726943035677091939 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 7.4913570426132798374 z final -6.0476630427817621438 6.0476630427817621438 xy final -0.0070726943035677091939 xz final -0.29497416769759304822 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4607407519102491023 8.4607407519102491023 y final -7.4913570426132798374 7.4913570426132798374 z final -6.0476630427817621438 6.0476630427817621438 xy final -0.0070726943035677091939 xz final -0.29497416769759304822 yz final -0.0056371217667538411206 remap Changing box ... triclinic box = (-8.4607408 -7.4894786 -6.0461466) to (8.4607408 7.4894786 6.0461466) with tilt (-0.0070709208 -0.2949002 -0.0056357082) triclinic box = (-8.4607408 -7.491357 -6.0461466) to (8.4607408 7.491357 6.0461466) with tilt (-0.0070709208 -0.2949002 -0.0056357082) triclinic box = (-8.4607408 -7.491357 -6.047663) to (8.4607408 7.491357 6.047663) with tilt (-0.0070709208 -0.2949002 -0.0056357082) triclinic box = (-8.4607408 -7.491357 -6.047663) to (8.4607408 7.491357 6.047663) with tilt (-0.0070726943 -0.2949002 -0.0056357082) triclinic box = (-8.4607408 -7.491357 -6.047663) to (8.4607408 7.491357 6.047663) with tilt (-0.0070726943 -0.29497417 -0.0056357082) triclinic box = (-8.4607408 -7.491357 -6.047663) to (8.4607408 7.491357 6.047663) with tilt (-0.0070726943 -0.29497417 -0.0056371218) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291566 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020946331 estimated relative force accuracy = 6.3079255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.063962942 -3.8212868 -6367.9835 -10153.105 -10817.978 318.15494 1895.3364 297.52933 -88.120968 -6284.7111 -10020.336 -10676.515 313.99451 1870.5516 293.63862 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88566 ave 88566 max 88566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88566 Ave neighs/atom = 410.02778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 7.4932355172979869806 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 7.4932355172979869806 z final -6.0491795079379260258 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 7.4932355172979869806 z final -6.0491795079379260258 6.0491795079379260258 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 7.4932355172979869806 z final -6.0491795079379260258 6.0491795079379260258 xy final -0.007074467797625775406 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 7.4932355172979869806 z final -6.0491795079379260258 6.0491795079379260258 xy final -0.007074467797625775406 xz final -0.29504813313583216905 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4628623017477391244 8.4628623017477391244 y final -7.4932355172979869806 7.4932355172979869806 z final -6.0491795079379260258 6.0491795079379260258 xy final -0.007074467797625775406 xz final -0.29504813313583216905 yz final -0.0056385352877585436307 remap Changing box ... triclinic box = (-8.4628623 -7.491357 -6.047663) to (8.4628623 7.491357 6.047663) with tilt (-0.0070726943 -0.29497417 -0.0056371218) triclinic box = (-8.4628623 -7.4932355 -6.047663) to (8.4628623 7.4932355 6.047663) with tilt (-0.0070726943 -0.29497417 -0.0056371218) triclinic box = (-8.4628623 -7.4932355 -6.0491795) to (8.4628623 7.4932355 6.0491795) with tilt (-0.0070726943 -0.29497417 -0.0056371218) triclinic box = (-8.4628623 -7.4932355 -6.0491795) to (8.4628623 7.4932355 6.0491795) with tilt (-0.0070744678 -0.29497417 -0.0056371218) triclinic box = (-8.4628623 -7.4932355 -6.0491795) to (8.4628623 7.4932355 6.0491795) with tilt (-0.0070744678 -0.29504813 -0.0056371218) triclinic box = (-8.4628623 -7.4932355 -6.0491795) to (8.4628623 7.4932355 6.0491795) with tilt (-0.0070744678 -0.29504813 -0.0056385353) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155361 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020960666 estimated relative force accuracy = 6.3122424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.058625662 -3.8212229 -7097.9422 -10882.204 -11548.821 318.2464 1895.3037 297.64667 -88.119495 -7005.1243 -10739.9 -11397.8 314.08478 1870.5194 293.75443 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88560 ave 88560 max 88560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88560 Ave neighs/atom = 410 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 7.495113991982695012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 7.495113991982695012 z final -6.050695973094090796 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 7.495113991982695012 z final -6.050695973094090796 6.050695973094090796 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 7.495113991982695012 z final -6.050695973094090796 6.050695973094090796 xy final -0.007076241291683841618 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 7.495113991982695012 z final -6.050695973094090796 6.050695973094090796 xy final -0.007076241291683841618 xz final -0.29512209857407128988 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4649838515852291465 8.4649838515852291465 y final -7.495113991982695012 7.495113991982695012 z final -6.050695973094090796 6.050695973094090796 xy final -0.007076241291683841618 xz final -0.29512209857407128988 yz final -0.0056399488087632470082 remap Changing box ... triclinic box = (-8.4649839 -7.4932355 -6.0491795) to (8.4649839 7.4932355 6.0491795) with tilt (-0.0070744678 -0.29504813 -0.0056385353) triclinic box = (-8.4649839 -7.495114 -6.0491795) to (8.4649839 7.495114 6.0491795) with tilt (-0.0070744678 -0.29504813 -0.0056385353) triclinic box = (-8.4649839 -7.495114 -6.050696) to (8.4649839 7.495114 6.050696) with tilt (-0.0070744678 -0.29504813 -0.0056385353) triclinic box = (-8.4649839 -7.495114 -6.050696) to (8.4649839 7.495114 6.050696) with tilt (-0.0070762413 -0.29504813 -0.0056385353) triclinic box = (-8.4649839 -7.495114 -6.050696) to (8.4649839 7.495114 6.050696) with tilt (-0.0070762413 -0.2951221 -0.0056385353) triclinic box = (-8.4649839 -7.495114 -6.050696) to (8.4649839 7.495114 6.050696) with tilt (-0.0070762413 -0.2951221 -0.0056399488) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154121 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002097501 estimated relative force accuracy = 6.3165619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.0532874 -3.8211544 -7827.1299 -11610.802 -12278.529 318.32411 1895.4428 297.70805 -88.117915 -7724.7766 -11458.97 -12117.966 314.16147 1870.6566 293.81501 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88434 ave 88434 max 88434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88434 Ave neighs/atom = 409.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 7.4969924666674021552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 7.4969924666674021552 z final -6.052212438250254678 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 7.4969924666674021552 z final -6.052212438250254678 6.052212438250254678 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 7.4969924666674021552 z final -6.052212438250254678 6.052212438250254678 xy final -0.00707801478574190783 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 7.4969924666674021552 z final -6.052212438250254678 6.052212438250254678 xy final -0.00707801478574190783 xz final -0.29519606401231041071 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4671054014227191686 8.4671054014227191686 y final -7.4969924666674021552 7.4969924666674021552 z final -6.052212438250254678 6.052212438250254678 xy final -0.00707801478574190783 xz final -0.29519606401231041071 yz final -0.0056413623297679495183 remap Changing box ... triclinic box = (-8.4671054 -7.495114 -6.050696) to (8.4671054 7.495114 6.050696) with tilt (-0.0070762413 -0.2951221 -0.0056399488) triclinic box = (-8.4671054 -7.4969925 -6.050696) to (8.4671054 7.4969925 6.050696) with tilt (-0.0070762413 -0.2951221 -0.0056399488) triclinic box = (-8.4671054 -7.4969925 -6.0522124) to (8.4671054 7.4969925 6.0522124) with tilt (-0.0070762413 -0.2951221 -0.0056399488) triclinic box = (-8.4671054 -7.4969925 -6.0522124) to (8.4671054 7.4969925 6.0522124) with tilt (-0.0070780148 -0.2951221 -0.0056399488) triclinic box = (-8.4671054 -7.4969925 -6.0522124) to (8.4671054 7.4969925 6.0522124) with tilt (-0.0070780148 -0.29519606 -0.0056399488) triclinic box = (-8.4671054 -7.4969925 -6.0522124) to (8.4671054 7.4969925 6.0522124) with tilt (-0.0070780148 -0.29519606 -0.0056413623) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152882 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020989361 estimated relative force accuracy = 6.3208839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.047949486 -3.8210806 -8555.6443 -12338.623 -13007.46 318.42878 1895.5962 297.79929 -88.116213 -8443.7644 -12177.274 -12837.365 314.26477 1870.808 293.90505 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88416 ave 88416 max 88416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88416 Ave neighs/atom = 409.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 7.4988709413521092984 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 7.4988709413521092984 z final -6.05372890340641856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 7.4988709413521092984 z final -6.05372890340641856 6.05372890340641856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 7.4988709413521092984 z final -6.05372890340641856 6.05372890340641856 xy final -0.007079788279799974042 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 7.4988709413521092984 z final -6.05372890340641856 6.05372890340641856 xy final -0.007079788279799974042 xz final -0.29527002945054953154 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4692269512602091908 8.4692269512602091908 y final -7.4988709413521092984 7.4988709413521092984 z final -6.05372890340641856 6.05372890340641856 xy final -0.007079788279799974042 xz final -0.29527002945054953154 yz final -0.0056427758507726511611 remap Changing box ... triclinic box = (-8.469227 -7.4969925 -6.0522124) to (8.469227 7.4969925 6.0522124) with tilt (-0.0070780148 -0.29519606 -0.0056413623) triclinic box = (-8.469227 -7.4988709 -6.0522124) to (8.469227 7.4988709 6.0522124) with tilt (-0.0070780148 -0.29519606 -0.0056413623) triclinic box = (-8.469227 -7.4988709 -6.0537289) to (8.469227 7.4988709 6.0537289) with tilt (-0.0070780148 -0.29519606 -0.0056413623) triclinic box = (-8.469227 -7.4988709 -6.0537289) to (8.469227 7.4988709 6.0537289) with tilt (-0.0070797883 -0.29519606 -0.0056413623) triclinic box = (-8.469227 -7.4988709 -6.0537289) to (8.469227 7.4988709 6.0537289) with tilt (-0.0070797883 -0.29527003 -0.0056413623) triclinic box = (-8.469227 -7.4988709 -6.0537289) to (8.469227 7.4988709 6.0537289) with tilt (-0.0070797883 -0.29527003 -0.0056427759) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151643 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021003722 estimated relative force accuracy = 6.3252084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.042611058 -3.8210026 -9283.4625 -13065.738 -13736.081 318.54241 1895.5876 297.91682 -88.114413 -9162.0652 -12894.881 -13556.458 314.37691 1870.7995 294.02104 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88272 ave 88272 max 88272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88272 Ave neighs/atom = 408.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 7.5007494160368164415 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 7.5007494160368164415 z final -6.0552453685625815538 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 7.5007494160368164415 z final -6.0552453685625815538 6.0552453685625815538 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 7.5007494160368164415 z final -6.0552453685625815538 6.0552453685625815538 xy final -0.0070815617738580393867 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 7.5007494160368164415 z final -6.0552453685625815538 6.0552453685625815538 xy final -0.0070815617738580393867 xz final -0.29534399488878865236 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4713485010976992129 8.4713485010976992129 y final -7.5007494160368164415 7.5007494160368164415 z final -6.0552453685625815538 6.0552453685625815538 xy final -0.0070815617738580393867 xz final -0.29534399488878865236 yz final -0.0056441893717773536712 remap Changing box ... triclinic box = (-8.4713485 -7.4988709 -6.0537289) to (8.4713485 7.4988709 6.0537289) with tilt (-0.0070797883 -0.29527003 -0.0056427759) triclinic box = (-8.4713485 -7.5007494 -6.0537289) to (8.4713485 7.5007494 6.0537289) with tilt (-0.0070797883 -0.29527003 -0.0056427759) triclinic box = (-8.4713485 -7.5007494 -6.0552454) to (8.4713485 7.5007494 6.0552454) with tilt (-0.0070797883 -0.29527003 -0.0056427759) triclinic box = (-8.4713485 -7.5007494 -6.0552454) to (8.4713485 7.5007494 6.0552454) with tilt (-0.0070815618 -0.29527003 -0.0056427759) triclinic box = (-8.4713485 -7.5007494 -6.0552454) to (8.4713485 7.5007494 6.0552454) with tilt (-0.0070815618 -0.29534399 -0.0056427759) triclinic box = (-8.4713485 -7.5007494 -6.0552454) to (8.4713485 7.5007494 6.0552454) with tilt (-0.0070815618 -0.29534399 -0.0056441894) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150403 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002101809 estimated relative force accuracy = 6.3295355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.037271698 -3.8209183 -10010.449 -13792.052 -14463.097 318.63061 1895.7702 297.98756 -88.112469 -9879.5448 -13611.697 -14273.967 314.46396 1870.9797 294.09086 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88218 ave 88218 max 88218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88218 Ave neighs/atom = 408.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 7.5026278907215244729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 7.5026278907215244729 z final -6.056761833718746324 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 7.5026278907215244729 z final -6.056761833718746324 6.056761833718746324 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 7.5026278907215244729 z final -6.056761833718746324 6.056761833718746324 xy final -0.0070833352679161064661 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 7.5026278907215244729 z final -6.056761833718746324 6.056761833718746324 xy final -0.0070833352679161064661 xz final -0.29541796032702777319 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.473470050935189235 8.473470050935189235 y final -7.5026278907215244729 7.5026278907215244729 z final -6.056761833718746324 6.056761833718746324 xy final -0.0070833352679161064661 xz final -0.29541796032702777319 yz final -0.0056456028927820570487 remap Changing box ... triclinic box = (-8.4734701 -7.5007494 -6.0552454) to (8.4734701 7.5007494 6.0552454) with tilt (-0.0070815618 -0.29534399 -0.0056441894) triclinic box = (-8.4734701 -7.5026279 -6.0552454) to (8.4734701 7.5026279 6.0552454) with tilt (-0.0070815618 -0.29534399 -0.0056441894) triclinic box = (-8.4734701 -7.5026279 -6.0567618) to (8.4734701 7.5026279 6.0567618) with tilt (-0.0070815618 -0.29534399 -0.0056441894) triclinic box = (-8.4734701 -7.5026279 -6.0567618) to (8.4734701 7.5026279 6.0567618) with tilt (-0.0070833353 -0.29534399 -0.0056441894) triclinic box = (-8.4734701 -7.5026279 -6.0567618) to (8.4734701 7.5026279 6.0567618) with tilt (-0.0070833353 -0.29541796 -0.0056441894) triclinic box = (-8.4734701 -7.5026279 -6.0567618) to (8.4734701 7.5026279 6.0567618) with tilt (-0.0070833353 -0.29541796 -0.0056456029) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149164 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021032468 estimated relative force accuracy = 6.3338652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.031932609 -3.82083 -10736.837 -14517.461 -15190.127 318.66576 1895.7937 297.83256 -88.110433 -10596.435 -14327.62 -14991.489 314.49865 1871.0029 293.93788 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88146 ave 88146 max 88146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88146 Ave neighs/atom = 408.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 7.5045063654062325043 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 7.5045063654062325043 z final -6.058278298874910206 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 7.5045063654062325043 z final -6.058278298874910206 6.058278298874910206 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 7.5045063654062325043 z final -6.058278298874910206 6.058278298874910206 xy final -0.0070851087619741726781 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 7.5045063654062325043 z final -6.058278298874910206 6.058278298874910206 xy final -0.0070851087619741726781 xz final -0.29549192576526689402 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4755916007726792571 8.4755916007726792571 y final -7.5045063654062325043 7.5045063654062325043 z final -6.058278298874910206 6.058278298874910206 xy final -0.0070851087619741726781 xz final -0.29549192576526689402 yz final -0.0056470164137867595588 remap Changing box ... triclinic box = (-8.4755916 -7.5026279 -6.0567618) to (8.4755916 7.5026279 6.0567618) with tilt (-0.0070833353 -0.29541796 -0.0056456029) triclinic box = (-8.4755916 -7.5045064 -6.0567618) to (8.4755916 7.5045064 6.0567618) with tilt (-0.0070833353 -0.29541796 -0.0056456029) triclinic box = (-8.4755916 -7.5045064 -6.0582783) to (8.4755916 7.5045064 6.0582783) with tilt (-0.0070833353 -0.29541796 -0.0056456029) triclinic box = (-8.4755916 -7.5045064 -6.0582783) to (8.4755916 7.5045064 6.0582783) with tilt (-0.0070851088 -0.29541796 -0.0056456029) triclinic box = (-8.4755916 -7.5045064 -6.0582783) to (8.4755916 7.5045064 6.0582783) with tilt (-0.0070851088 -0.29549193 -0.0056456029) triclinic box = (-8.4755916 -7.5045064 -6.0582783) to (8.4755916 7.5045064 6.0582783) with tilt (-0.0070851088 -0.29549193 -0.0056470164) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147925 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021046853 estimated relative force accuracy = 6.3381973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.02659343 -3.8207375 -11462.492 -15242.436 -15916.616 318.79245 1895.7543 297.96004 -88.1083 -11312.6 -15043.115 -15708.479 314.62369 1870.964 294.0637 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88074 ave 88074 max 88074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88074 Ave neighs/atom = 407.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 7.5063848400909396474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 7.5063848400909396474 z final -6.059794764031074088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 7.5063848400909396474 z final -6.059794764031074088 6.059794764031074088 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 7.5063848400909396474 z final -6.059794764031074088 6.059794764031074088 xy final -0.0070868822560322380227 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 7.5063848400909396474 z final -6.059794764031074088 6.059794764031074088 xy final -0.0070868822560322380227 xz final -0.29556589120350595934 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4777131506101692793 8.4777131506101692793 y final -7.5063848400909396474 7.5063848400909396474 z final -6.059794764031074088 6.059794764031074088 xy final -0.0070868822560322380227 xz final -0.29556589120350595934 yz final -0.005648429934791462069 remap Changing box ... triclinic box = (-8.4777132 -7.5045064 -6.0582783) to (8.4777132 7.5045064 6.0582783) with tilt (-0.0070851088 -0.29549193 -0.0056470164) triclinic box = (-8.4777132 -7.5063848 -6.0582783) to (8.4777132 7.5063848 6.0582783) with tilt (-0.0070851088 -0.29549193 -0.0056470164) triclinic box = (-8.4777132 -7.5063848 -6.0597948) to (8.4777132 7.5063848 6.0597948) with tilt (-0.0070851088 -0.29549193 -0.0056470164) triclinic box = (-8.4777132 -7.5063848 -6.0597948) to (8.4777132 7.5063848 6.0597948) with tilt (-0.0070868823 -0.29549193 -0.0056470164) triclinic box = (-8.4777132 -7.5063848 -6.0597948) to (8.4777132 7.5063848 6.0597948) with tilt (-0.0070868823 -0.29556589 -0.0056470164) triclinic box = (-8.4777132 -7.5063848 -6.0597948) to (8.4777132 7.5063848 6.0597948) with tilt (-0.0070868823 -0.29556589 -0.0056484299) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146686 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021061247 estimated relative force accuracy = 6.3425321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.021253415 -3.8206391 -12187.392 -15966.307 -16642.213 318.92768 1895.7741 298.31909 -88.106031 -12028.02 -15757.52 -16424.587 314.75715 1870.9835 294.41805 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87966 ave 87966 max 87966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87966 Ave neighs/atom = 407.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 7.5082633147756467906 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 7.5082633147756467906 z final -6.06131122918723797 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 7.5082633147756467906 z final -6.06131122918723797 6.06131122918723797 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 7.5082633147756467906 z final -6.06131122918723797 6.06131122918723797 xy final -0.0070886557500903042348 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 7.5082633147756467906 z final -6.06131122918723797 6.06131122918723797 xy final -0.0070886557500903042348 xz final -0.29563985664174508017 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4798347004476593014 8.4798347004476593014 y final -7.5082633147756467906 7.5082633147756467906 z final -6.06131122918723797 6.06131122918723797 xy final -0.0070886557500903042348 xz final -0.29563985664174508017 yz final -0.0056498434557961645791 remap Changing box ... triclinic box = (-8.4798347 -7.5063848 -6.0597948) to (8.4798347 7.5063848 6.0597948) with tilt (-0.0070868823 -0.29556589 -0.0056484299) triclinic box = (-8.4798347 -7.5082633 -6.0597948) to (8.4798347 7.5082633 6.0597948) with tilt (-0.0070868823 -0.29556589 -0.0056484299) triclinic box = (-8.4798347 -7.5082633 -6.0613112) to (8.4798347 7.5082633 6.0613112) with tilt (-0.0070868823 -0.29556589 -0.0056484299) triclinic box = (-8.4798347 -7.5082633 -6.0613112) to (8.4798347 7.5082633 6.0613112) with tilt (-0.0070886558 -0.29556589 -0.0056484299) triclinic box = (-8.4798347 -7.5082633 -6.0613112) to (8.4798347 7.5082633 6.0613112) with tilt (-0.0070886558 -0.29563986 -0.0056484299) triclinic box = (-8.4798347 -7.5082633 -6.0613112) to (8.4798347 7.5082633 6.0613112) with tilt (-0.0070886558 -0.29563986 -0.0056498435) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145447 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002107565 estimated relative force accuracy = 6.3468693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.015913071 -3.8205359 -12911.59 -16689.466 -17367.197 318.89159 1895.7543 298.21779 -88.103651 -12742.749 -16471.222 -17140.091 314.72153 1870.9641 294.31808 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87894 ave 87894 max 87894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87894 Ave neighs/atom = 406.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 7.510141789460354822 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 7.510141789460354822 z final -6.062827694343401852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 7.510141789460354822 z final -6.062827694343401852 6.062827694343401852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 7.510141789460354822 z final -6.062827694343401852 6.062827694343401852 xy final -0.0070904292441483713141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 7.510141789460354822 z final -6.062827694343401852 6.062827694343401852 xy final -0.0070904292441483713141 xz final -0.295713822079984201 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4819562502851493235 8.4819562502851493235 y final -7.510141789460354822 7.510141789460354822 z final -6.062827694343401852 6.062827694343401852 xy final -0.0070904292441483713141 xz final -0.295713822079984201 yz final -0.0056512569768008670892 remap Changing box ... triclinic box = (-8.4819563 -7.5082633 -6.0613112) to (8.4819563 7.5082633 6.0613112) with tilt (-0.0070886558 -0.29563986 -0.0056498435) triclinic box = (-8.4819563 -7.5101418 -6.0613112) to (8.4819563 7.5101418 6.0613112) with tilt (-0.0070886558 -0.29563986 -0.0056498435) triclinic box = (-8.4819563 -7.5101418 -6.0628277) to (8.4819563 7.5101418 6.0628277) with tilt (-0.0070886558 -0.29563986 -0.0056498435) triclinic box = (-8.4819563 -7.5101418 -6.0628277) to (8.4819563 7.5101418 6.0628277) with tilt (-0.0070904292 -0.29563986 -0.0056498435) triclinic box = (-8.4819563 -7.5101418 -6.0628277) to (8.4819563 7.5101418 6.0628277) with tilt (-0.0070904292 -0.29571382 -0.0056498435) triclinic box = (-8.4819563 -7.5101418 -6.0628277) to (8.4819563 7.5101418 6.0628277) with tilt (-0.0070904292 -0.29571382 -0.005651257) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144209 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021090061 estimated relative force accuracy = 6.3512091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.010572898 -3.8204279 -13634.863 -17411.961 -18091.535 318.77246 1895.6996 298.33139 -88.101161 -13456.563 -17184.269 -17854.957 314.60396 1870.9101 294.43019 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87768 ave 87768 max 87768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87768 Ave neighs/atom = 406.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 7.5120202641450619652 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 7.5120202641450619652 z final -6.064344159499565734 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 7.5120202641450619652 z final -6.064344159499565734 6.064344159499565734 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 7.5120202641450619652 z final -6.064344159499565734 6.064344159499565734 xy final -0.0070922027382064366588 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 7.5120202641450619652 z final -6.064344159499565734 6.064344159499565734 xy final -0.0070922027382064366588 xz final -0.29578778751822332183 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4840778001226393457 8.4840778001226393457 y final -7.5120202641450619652 7.5120202641450619652 z final -6.064344159499565734 6.064344159499565734 xy final -0.0070922027382064366588 xz final -0.29578778751822332183 yz final -0.0056526704978055695994 remap Changing box ... triclinic box = (-8.4840778 -7.5101418 -6.0628277) to (8.4840778 7.5101418 6.0628277) with tilt (-0.0070904292 -0.29571382 -0.005651257) triclinic box = (-8.4840778 -7.5120203 -6.0628277) to (8.4840778 7.5120203 6.0628277) with tilt (-0.0070904292 -0.29571382 -0.005651257) triclinic box = (-8.4840778 -7.5120203 -6.0643442) to (8.4840778 7.5120203 6.0643442) with tilt (-0.0070904292 -0.29571382 -0.005651257) triclinic box = (-8.4840778 -7.5120203 -6.0643442) to (8.4840778 7.5120203 6.0643442) with tilt (-0.0070922027 -0.29571382 -0.005651257) triclinic box = (-8.4840778 -7.5120203 -6.0643442) to (8.4840778 7.5120203 6.0643442) with tilt (-0.0070922027 -0.29578779 -0.005651257) triclinic box = (-8.4840778 -7.5120203 -6.0643442) to (8.4840778 7.5120203 6.0643442) with tilt (-0.0070922027 -0.29578779 -0.0056526705) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914297 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002110448 estimated relative force accuracy = 6.3555515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.005232021 -3.8203123 -14356.477 -18133.233 -18815.101 318.74385 1895.7168 298.62284 -88.098496 -14168.742 -17896.11 -18569.061 314.57572 1870.927 294.71783 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87660 ave 87660 max 87660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87660 Ave neighs/atom = 405.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 7.5138987388297691083 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 7.5138987388297691083 z final -6.065860624655729616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 7.5138987388297691083 z final -6.065860624655729616 6.065860624655729616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 7.5138987388297691083 z final -6.065860624655729616 6.065860624655729616 xy final -0.0070939762322645028708 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 7.5138987388297691083 z final -6.065860624655729616 6.065860624655729616 xy final -0.0070939762322645028708 xz final -0.29586175295646244265 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4861993499601293678 8.4861993499601293678 y final -7.5138987388297691083 7.5138987388297691083 z final -6.065860624655729616 6.065860624655729616 xy final -0.0070939762322645028708 xz final -0.29586175295646244265 yz final -0.0056540840188102721095 remap Changing box ... triclinic box = (-8.4861993 -7.5120203 -6.0643442) to (8.4861993 7.5120203 6.0643442) with tilt (-0.0070922027 -0.29578779 -0.0056526705) triclinic box = (-8.4861993 -7.5138987 -6.0643442) to (8.4861993 7.5138987 6.0643442) with tilt (-0.0070922027 -0.29578779 -0.0056526705) triclinic box = (-8.4861993 -7.5138987 -6.0658606) to (8.4861993 7.5138987 6.0658606) with tilt (-0.0070922027 -0.29578779 -0.0056526705) triclinic box = (-8.4861993 -7.5138987 -6.0658606) to (8.4861993 7.5138987 6.0658606) with tilt (-0.0070939762 -0.29578779 -0.0056526705) triclinic box = (-8.4861993 -7.5138987 -6.0658606) to (8.4861993 7.5138987 6.0658606) with tilt (-0.0070939762 -0.29586175 -0.0056526705) triclinic box = (-8.4861993 -7.5138987 -6.0658606) to (8.4861993 7.5138987 6.0658606) with tilt (-0.0070939762 -0.29586175 -0.005654084) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141731 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021118908 estimated relative force accuracy = 6.3598964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.00073921395 -3.8201943 -15078.219 -18854.303 -19537.974 319.0566 1895.5715 298.65873 -88.095775 -14881.045 -18607.75 -19282.481 314.88438 1870.7836 294.75325 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87564 ave 87564 max 87564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87564 Ave neighs/atom = 405.38889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 7.5157772135144771397 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 7.5157772135144771397 z final -6.0673770898118943862 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 7.5157772135144771397 z final -6.0673770898118943862 6.0673770898118943862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 7.5157772135144771397 z final -6.0673770898118943862 6.0673770898118943862 xy final -0.0070957497263225699502 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 7.5157772135144771397 z final -6.0673770898118943862 6.0673770898118943862 xy final -0.0070957497263225699502 xz final -0.29593571839470156348 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4883208997976193899 8.4883208997976193899 y final -7.5157772135144771397 7.5157772135144771397 z final -6.0673770898118943862 6.0673770898118943862 xy final -0.0070957497263225699502 xz final -0.29593571839470156348 yz final -0.005655497539814975487 remap Changing box ... triclinic box = (-8.4883209 -7.5138987 -6.0658606) to (8.4883209 7.5138987 6.0658606) with tilt (-0.0070939762 -0.29586175 -0.005654084) triclinic box = (-8.4883209 -7.5157772 -6.0658606) to (8.4883209 7.5157772 6.0658606) with tilt (-0.0070939762 -0.29586175 -0.005654084) triclinic box = (-8.4883209 -7.5157772 -6.0673771) to (8.4883209 7.5157772 6.0673771) with tilt (-0.0070939762 -0.29586175 -0.005654084) triclinic box = (-8.4883209 -7.5157772 -6.0673771) to (8.4883209 7.5157772 6.0673771) with tilt (-0.0070957497 -0.29586175 -0.005654084) triclinic box = (-8.4883209 -7.5157772 -6.0673771) to (8.4883209 7.5157772 6.0673771) with tilt (-0.0070957497 -0.29593572 -0.005654084) triclinic box = (-8.4883209 -7.5157772 -6.0673771) to (8.4883209 7.5157772 6.0673771) with tilt (-0.0070957497 -0.29593572 -0.0056554975) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140493 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021133344 estimated relative force accuracy = 6.3642439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.0054627814 -3.8200705 -15798.881 -19574.516 -20260.187 319.30412 1895.5106 298.78616 -88.092919 -15592.283 -19318.545 -19995.25 315.12867 1870.7235 294.87901 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87444 ave 87444 max 87444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87444 Ave neighs/atom = 404.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 7.5176556881991833947 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 7.5176556881991833947 z final -6.06889355496805738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 7.5176556881991833947 z final -6.06889355496805738 6.06889355496805738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 7.5176556881991833947 z final -6.06889355496805738 6.06889355496805738 xy final -0.0070975232203806344275 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 7.5176556881991833947 z final -6.06889355496805738 6.06889355496805738 xy final -0.0070975232203806344275 xz final -0.29600968383294068431 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.490442449635109412 8.490442449635109412 y final -7.5176556881991833947 7.5176556881991833947 z final -6.06889355496805738 6.06889355496805738 xy final -0.0070975232203806344275 xz final -0.29600968383294068431 yz final -0.0056569110608196771298 remap Changing box ... triclinic box = (-8.4904424 -7.5157772 -6.0673771) to (8.4904424 7.5157772 6.0673771) with tilt (-0.0070957497 -0.29593572 -0.0056554975) triclinic box = (-8.4904424 -7.5176557 -6.0673771) to (8.4904424 7.5176557 6.0673771) with tilt (-0.0070957497 -0.29593572 -0.0056554975) triclinic box = (-8.4904424 -7.5176557 -6.0688936) to (8.4904424 7.5176557 6.0688936) with tilt (-0.0070957497 -0.29593572 -0.0056554975) triclinic box = (-8.4904424 -7.5176557 -6.0688936) to (8.4904424 7.5176557 6.0688936) with tilt (-0.0070975232 -0.29593572 -0.0056554975) triclinic box = (-8.4904424 -7.5176557 -6.0688936) to (8.4904424 7.5176557 6.0688936) with tilt (-0.0070975232 -0.29600968 -0.0056554975) triclinic box = (-8.4904424 -7.5176557 -6.0688936) to (8.4904424 7.5176557 6.0688936) with tilt (-0.0070975232 -0.29600968 -0.0056569111) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29139254 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021147789 estimated relative force accuracy = 6.3685938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.010804174 -3.819943 -16519.041 -20294.382 -20981.647 319.49658 1895.4181 298.85486 -88.089978 -16303.026 -20028.998 -20707.275 315.31861 1870.6322 294.94681 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87384 ave 87384 max 87384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87384 Ave neighs/atom = 404.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 7.5195341628838914261 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 7.5195341628838914261 z final -6.070410020124221262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 7.5195341628838914261 z final -6.070410020124221262 6.070410020124221262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 7.5195341628838914261 z final -6.070410020124221262 6.070410020124221262 xy final -0.0070992967144387015069 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 7.5195341628838914261 z final -6.070410020124221262 6.070410020124221262 xy final -0.0070992967144387015069 xz final -0.29608364927117980514 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4925639994725994342 8.4925639994725994342 y final -7.5195341628838914261 7.5195341628838914261 z final -6.070410020124221262 6.070410020124221262 xy final -0.0070992967144387015069 xz final -0.29608364927117980514 yz final -0.0056583245818243796399 remap Changing box ... triclinic box = (-8.492564 -7.5176557 -6.0688936) to (8.492564 7.5176557 6.0688936) with tilt (-0.0070975232 -0.29600968 -0.0056569111) triclinic box = (-8.492564 -7.5195342 -6.0688936) to (8.492564 7.5195342 6.0688936) with tilt (-0.0070975232 -0.29600968 -0.0056569111) triclinic box = (-8.492564 -7.5195342 -6.07041) to (8.492564 7.5195342 6.07041) with tilt (-0.0070975232 -0.29600968 -0.0056569111) triclinic box = (-8.492564 -7.5195342 -6.07041) to (8.492564 7.5195342 6.07041) with tilt (-0.0070992967 -0.29600968 -0.0056569111) triclinic box = (-8.492564 -7.5195342 -6.07041) to (8.492564 7.5195342 6.07041) with tilt (-0.0070992967 -0.29608365 -0.0056569111) triclinic box = (-8.492564 -7.5195342 -6.07041) to (8.492564 7.5195342 6.07041) with tilt (-0.0070992967 -0.29608365 -0.0056583246) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29138016 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021162242 estimated relative force accuracy = 6.3729464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.016146601 -3.8198108 -17238.972 -21013.465 -21702.399 319.55845 1895.3499 298.97509 -88.086931 -17013.542 -20738.677 -21418.602 315.37967 1870.5649 295.06547 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87282 ave 87282 max 87282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87282 Ave neighs/atom = 404.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 7.5214126375685976811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 7.5214126375685976811 z final -6.0719264852803842558 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 7.5214126375685976811 z final -6.0719264852803842558 6.0719264852803842558 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 7.5214126375685976811 z final -6.0719264852803842558 6.0719264852803842558 xy final -0.0071010702084967668515 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 7.5214126375685976811 z final -6.0719264852803842558 6.0719264852803842558 xy final -0.0071010702084967668515 xz final -0.29615761470941887046 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4946855493100876799 8.4946855493100876799 y final -7.5214126375685976811 7.5214126375685976811 z final -6.0719264852803842558 6.0719264852803842558 xy final -0.0071010702084967668515 xz final -0.29615761470941887046 yz final -0.00565973810282908215 remap Changing box ... triclinic box = (-8.4946855 -7.5195342 -6.07041) to (8.4946855 7.5195342 6.07041) with tilt (-0.0070992967 -0.29608365 -0.0056583246) triclinic box = (-8.4946855 -7.5214126 -6.07041) to (8.4946855 7.5214126 6.07041) with tilt (-0.0070992967 -0.29608365 -0.0056583246) triclinic box = (-8.4946855 -7.5214126 -6.0719265) to (8.4946855 7.5214126 6.0719265) with tilt (-0.0070992967 -0.29608365 -0.0056583246) triclinic box = (-8.4946855 -7.5214126 -6.0719265) to (8.4946855 7.5214126 6.0719265) with tilt (-0.0071010702 -0.29608365 -0.0056583246) triclinic box = (-8.4946855 -7.5214126 -6.0719265) to (8.4946855 7.5214126 6.0719265) with tilt (-0.0071010702 -0.29615761 -0.0056583246) triclinic box = (-8.4946855 -7.5214126 -6.0719265) to (8.4946855 7.5214126 6.0719265) with tilt (-0.0071010702 -0.29615761 -0.0056597381) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29136778 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021176704 estimated relative force accuracy = 6.3773015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.021489676 -3.819674 -17958.146 -21731.898 -22422.468 319.64099 1895.323 299.07091 -88.083775 -17723.312 -21447.716 -22129.256 315.46113 1870.5383 295.16004 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87138 ave 87138 max 87138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87138 Ave neighs/atom = 403.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 7.5232911122533057124 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 7.5232911122533057124 z final -6.073442950436549026 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 7.5232911122533057124 z final -6.073442950436549026 6.073442950436549026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 7.5232911122533057124 z final -6.073442950436549026 6.073442950436549026 xy final -0.0071028437025548330636 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 7.5232911122533057124 z final -6.073442950436549026 6.073442950436549026 xy final -0.0071028437025548330636 xz final -0.29623158014765799129 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4968070991475794784 8.4968070991475794784 y final -7.5232911122533057124 7.5232911122533057124 z final -6.073442950436549026 6.073442950436549026 xy final -0.0071028437025548330636 xz final -0.29623158014765799129 yz final -0.0056611516238337846602 remap Changing box ... triclinic box = (-8.4968071 -7.5214126 -6.0719265) to (8.4968071 7.5214126 6.0719265) with tilt (-0.0071010702 -0.29615761 -0.0056597381) triclinic box = (-8.4968071 -7.5232911 -6.0719265) to (8.4968071 7.5232911 6.0719265) with tilt (-0.0071010702 -0.29615761 -0.0056597381) triclinic box = (-8.4968071 -7.5232911 -6.073443) to (8.4968071 7.5232911 6.073443) with tilt (-0.0071010702 -0.29615761 -0.0056597381) triclinic box = (-8.4968071 -7.5232911 -6.073443) to (8.4968071 7.5232911 6.073443) with tilt (-0.0071028437 -0.29615761 -0.0056597381) triclinic box = (-8.4968071 -7.5232911 -6.073443) to (8.4968071 7.5232911 6.073443) with tilt (-0.0071028437 -0.29623158 -0.0056597381) triclinic box = (-8.4968071 -7.5232911 -6.073443) to (8.4968071 7.5232911 6.073443) with tilt (-0.0071028437 -0.29623158 -0.0056611516) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29135539 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021191174 estimated relative force accuracy = 6.3816591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.026832604 -3.8195319 -18676.62 -22449.677 -23141.308 319.79015 1895.1376 299.12799 -88.080499 -18432.391 -22156.108 -22838.695 315.60834 1870.3554 295.21638 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87084 ave 87084 max 87084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87084 Ave neighs/atom = 403.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 7.525169586938014632 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 7.525169586938014632 z final -6.0749594155927137962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 7.525169586938014632 z final -6.0749594155927137962 6.0749594155927137962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 7.525169586938014632 z final -6.0749594155927137962 6.0749594155927137962 xy final -0.0071046171966129001429 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 7.525169586938014632 z final -6.0749594155927137962 6.0749594155927137962 xy final -0.0071046171966129001429 xz final -0.29630554558589716763 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4989286489850695006 8.4989286489850695006 y final -7.525169586938014632 7.525169586938014632 z final -6.0749594155927137962 6.0749594155927137962 xy final -0.0071046171966129001429 xz final -0.29630554558589716763 yz final -0.0056625651448384880376 remap Changing box ... triclinic box = (-8.4989286 -7.5232911 -6.073443) to (8.4989286 7.5232911 6.073443) with tilt (-0.0071028437 -0.29623158 -0.0056611516) triclinic box = (-8.4989286 -7.5251696 -6.073443) to (8.4989286 7.5251696 6.073443) with tilt (-0.0071028437 -0.29623158 -0.0056611516) triclinic box = (-8.4989286 -7.5251696 -6.0749594) to (8.4989286 7.5251696 6.0749594) with tilt (-0.0071028437 -0.29623158 -0.0056611516) triclinic box = (-8.4989286 -7.5251696 -6.0749594) to (8.4989286 7.5251696 6.0749594) with tilt (-0.0071046172 -0.29623158 -0.0056611516) triclinic box = (-8.4989286 -7.5251696 -6.0749594) to (8.4989286 7.5251696 6.0749594) with tilt (-0.0071046172 -0.29630555 -0.0056611516) triclinic box = (-8.4989286 -7.5251696 -6.0749594) to (8.4989286 7.5251696 6.0749594) with tilt (-0.0071046172 -0.29630555 -0.0056625651) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29134301 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021205653 estimated relative force accuracy = 6.3860193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.032175468 -3.8193832 -19394.325 -23166.617 -23858.51 319.87118 1895.2818 299.23322 -88.077069 -19140.711 -22863.673 -23546.519 315.68831 1870.4977 295.32023 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87030 ave 87030 max 87030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87030 Ave neighs/atom = 402.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 7.527048061622720887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 7.527048061622720887 z final -6.07647588074887679 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 7.527048061622720887 z final -6.07647588074887679 6.07647588074887679 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 7.527048061622720887 z final -6.07647588074887679 6.07647588074887679 xy final -0.0071063906906709654876 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 7.527048061622720887 z final -6.07647588074887679 6.07647588074887679 xy final -0.0071063906906709654876 xz final -0.29637951102413623294 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5010501988225595227 8.5010501988225595227 y final -7.527048061622720887 7.527048061622720887 z final -6.07647588074887679 6.07647588074887679 xy final -0.0071063906906709654876 xz final -0.29637951102413623294 yz final -0.0056639786658431896804 remap Changing box ... triclinic box = (-8.5010502 -7.5251696 -6.0749594) to (8.5010502 7.5251696 6.0749594) with tilt (-0.0071046172 -0.29630555 -0.0056625651) triclinic box = (-8.5010502 -7.5270481 -6.0749594) to (8.5010502 7.5270481 6.0749594) with tilt (-0.0071046172 -0.29630555 -0.0056625651) triclinic box = (-8.5010502 -7.5270481 -6.0764759) to (8.5010502 7.5270481 6.0764759) with tilt (-0.0071046172 -0.29630555 -0.0056625651) triclinic box = (-8.5010502 -7.5270481 -6.0764759) to (8.5010502 7.5270481 6.0764759) with tilt (-0.0071063907 -0.29630555 -0.0056625651) triclinic box = (-8.5010502 -7.5270481 -6.0764759) to (8.5010502 7.5270481 6.0764759) with tilt (-0.0071063907 -0.29637951 -0.0056625651) triclinic box = (-8.5010502 -7.5270481 -6.0764759) to (8.5010502 7.5270481 6.0764759) with tilt (-0.0071063907 -0.29637951 -0.0056639787) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29133063 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002122014 estimated relative force accuracy = 6.390382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.037519673 -3.8192317 -20111.435 -23882.964 -24576.348 319.94875 1895.2596 299.32779 -88.073576 -19848.444 -23570.653 -24254.97 315.76486 1870.4758 295.41356 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86976 ave 86976 max 86976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86976 Ave neighs/atom = 402.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 7.5289265363074289183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 7.5289265363074289183 z final -6.077992345905040672 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 7.5289265363074289183 z final -6.077992345905040672 6.077992345905040672 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 7.5289265363074289183 z final -6.077992345905040672 6.077992345905040672 xy final -0.0071081641847290316996 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 7.5289265363074289183 z final -6.077992345905040672 6.077992345905040672 xy final -0.0071081641847290316996 xz final -0.29645347646237535377 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5031717486600495448 8.5031717486600495448 y final -7.5289265363074289183 7.5289265363074289183 z final -6.077992345905040672 6.077992345905040672 xy final -0.0071081641847290316996 xz final -0.29645347646237535377 yz final -0.0056653921868478930579 remap Changing box ... triclinic box = (-8.5031717 -7.5270481 -6.0764759) to (8.5031717 7.5270481 6.0764759) with tilt (-0.0071063907 -0.29637951 -0.0056639787) triclinic box = (-8.5031717 -7.5289265 -6.0764759) to (8.5031717 7.5289265 6.0764759) with tilt (-0.0071063907 -0.29637951 -0.0056639787) triclinic box = (-8.5031717 -7.5289265 -6.0779923) to (8.5031717 7.5289265 6.0779923) with tilt (-0.0071063907 -0.29637951 -0.0056639787) triclinic box = (-8.5031717 -7.5289265 -6.0779923) to (8.5031717 7.5289265 6.0779923) with tilt (-0.0071081642 -0.29637951 -0.0056639787) triclinic box = (-8.5031717 -7.5289265 -6.0779923) to (8.5031717 7.5289265 6.0779923) with tilt (-0.0071081642 -0.29645348 -0.0056639787) triclinic box = (-8.5031717 -7.5289265 -6.0779923) to (8.5031717 7.5289265 6.0779923) with tilt (-0.0071081642 -0.29645348 -0.0056653922) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29131825 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021234635 estimated relative force accuracy = 6.3947473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.042863781 -3.8190754 -20827.764 -24598.604 -25293.568 320.047 1895.1256 299.40918 -88.069971 -20555.405 -24276.935 -24962.811 315.86184 1870.3435 295.49388 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86940 ave 86940 max 86940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86940 Ave neighs/atom = 402.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 7.5308050109921369497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 7.5308050109921369497 z final -6.0795088110612054422 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 7.5308050109921369497 z final -6.0795088110612054422 6.0795088110612054422 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 7.5308050109921369497 z final -6.0795088110612054422 6.0795088110612054422 xy final -0.007109937678787098779 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 7.5308050109921369497 z final -6.0795088110612054422 6.0795088110612054422 xy final -0.007109937678787098779 xz final -0.29652744190061453011 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5052932984975395669 8.5052932984975395669 y final -7.5308050109921369497 7.5308050109921369497 z final -6.0795088110612054422 6.0795088110612054422 xy final -0.007109937678787098779 xz final -0.29652744190061453011 yz final -0.005666805707852595568 remap Changing box ... triclinic box = (-8.5052933 -7.5289265 -6.0779923) to (8.5052933 7.5289265 6.0779923) with tilt (-0.0071081642 -0.29645348 -0.0056653922) triclinic box = (-8.5052933 -7.530805 -6.0779923) to (8.5052933 7.530805 6.0779923) with tilt (-0.0071081642 -0.29645348 -0.0056653922) triclinic box = (-8.5052933 -7.530805 -6.0795088) to (8.5052933 7.530805 6.0795088) with tilt (-0.0071081642 -0.29645348 -0.0056653922) triclinic box = (-8.5052933 -7.530805 -6.0795088) to (8.5052933 7.530805 6.0795088) with tilt (-0.0071099377 -0.29645348 -0.0056653922) triclinic box = (-8.5052933 -7.530805 -6.0795088) to (8.5052933 7.530805 6.0795088) with tilt (-0.0071099377 -0.29652744 -0.0056653922) triclinic box = (-8.5052933 -7.530805 -6.0795088) to (8.5052933 7.530805 6.0795088) with tilt (-0.0071099377 -0.29652744 -0.0056668057) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29130587 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021249139 estimated relative force accuracy = 6.3991151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.048208155 -3.8189142 -21543.404 -25313.539 -26010.056 320.14789 1895.0674 299.51105 -88.066254 -21261.687 -24982.521 -25669.93 315.9614 1870.2862 295.59443 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86904 ave 86904 max 86904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86904 Ave neighs/atom = 402.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 7.5326834856768432047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 7.5326834856768432047 z final -6.081025276217368436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 7.5326834856768432047 z final -6.081025276217368436 6.081025276217368436 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 7.5326834856768432047 z final -6.081025276217368436 6.081025276217368436 xy final -0.0071117111728451641237 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 7.5326834856768432047 z final -6.081025276217368436 6.081025276217368436 xy final -0.0071117111728451641237 xz final -0.29660140733885359543 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5074148483350295891 8.5074148483350295891 y final -7.5326834856768432047 7.5326834856768432047 z final -6.081025276217368436 6.081025276217368436 xy final -0.0071117111728451641237 xz final -0.29660140733885359543 yz final -0.0056682192288572972108 remap Changing box ... triclinic box = (-8.5074148 -7.530805 -6.0795088) to (8.5074148 7.530805 6.0795088) with tilt (-0.0071099377 -0.29652744 -0.0056668057) triclinic box = (-8.5074148 -7.5326835 -6.0795088) to (8.5074148 7.5326835 6.0795088) with tilt (-0.0071099377 -0.29652744 -0.0056668057) triclinic box = (-8.5074148 -7.5326835 -6.0810253) to (8.5074148 7.5326835 6.0810253) with tilt (-0.0071099377 -0.29652744 -0.0056668057) triclinic box = (-8.5074148 -7.5326835 -6.0810253) to (8.5074148 7.5326835 6.0810253) with tilt (-0.0071117112 -0.29652744 -0.0056668057) triclinic box = (-8.5074148 -7.5326835 -6.0810253) to (8.5074148 7.5326835 6.0810253) with tilt (-0.0071117112 -0.29660141 -0.0056668057) triclinic box = (-8.5074148 -7.5326835 -6.0810253) to (8.5074148 7.5326835 6.0810253) with tilt (-0.0071117112 -0.29660141 -0.0056682192) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29129349 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021263651 estimated relative force accuracy = 6.4034854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.053552772 -3.8187468 -22258.189 -26027.473 -26725.286 320.24925 1894.6925 299.66094 -88.062394 -21967.124 -25687.119 -26375.807 316.06143 1869.9161 295.74235 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86904 ave 86904 max 86904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86904 Ave neighs/atom = 402.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 7.5345619603615512361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 7.5345619603615512361 z final -6.0825417413735332062 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 7.5345619603615512361 z final -6.0825417413735332062 6.0825417413735332062 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 7.5345619603615512361 z final -6.0825417413735332062 6.0825417413735332062 xy final -0.0071134846669032303357 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 7.5345619603615512361 z final -6.0825417413735332062 6.0825417413735332062 xy final -0.0071134846669032303357 xz final -0.29667537277709271626 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5095363981725196112 8.5095363981725196112 y final -7.5345619603615512361 7.5345619603615512361 z final -6.0825417413735332062 6.0825417413735332062 xy final -0.0071134846669032303357 xz final -0.29667537277709271626 yz final -0.0056696327498620005883 remap Changing box ... triclinic box = (-8.5095364 -7.5326835 -6.0810253) to (8.5095364 7.5326835 6.0810253) with tilt (-0.0071117112 -0.29660141 -0.0056682192) triclinic box = (-8.5095364 -7.534562 -6.0810253) to (8.5095364 7.534562 6.0810253) with tilt (-0.0071117112 -0.29660141 -0.0056682192) triclinic box = (-8.5095364 -7.534562 -6.0825417) to (8.5095364 7.534562 6.0825417) with tilt (-0.0071117112 -0.29660141 -0.0056682192) triclinic box = (-8.5095364 -7.534562 -6.0825417) to (8.5095364 7.534562 6.0825417) with tilt (-0.0071134847 -0.29660141 -0.0056682192) triclinic box = (-8.5095364 -7.534562 -6.0825417) to (8.5095364 7.534562 6.0825417) with tilt (-0.0071134847 -0.29667537 -0.0056682192) triclinic box = (-8.5095364 -7.534562 -6.0825417) to (8.5095364 7.534562 6.0825417) with tilt (-0.0071134847 -0.29667537 -0.0056696327) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29128111 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021278172 estimated relative force accuracy = 6.4078583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.058898278 -3.8185752 -22972.417 -26740.821 -27440.029 320.32273 1894.6083 299.51322 -88.058436 -22672.013 -26391.138 -27081.203 316.13396 1869.8331 295.59656 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86904 ave 86904 max 86904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86904 Ave neighs/atom = 402.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 7.5364404350462574911 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 7.5364404350462574911 z final -6.0840582065296962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 7.5364404350462574911 z final -6.0840582065296962 6.0840582065296962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 7.5364404350462574911 z final -6.0840582065296962 6.0840582065296962 xy final -0.0071152581609612956803 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 7.5364404350462574911 z final -6.0840582065296962 6.0840582065296962 xy final -0.0071152581609612956803 xz final -0.29674933821533178158 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5116579480100096333 8.5116579480100096333 y final -7.5364404350462574911 7.5364404350462574911 z final -6.0840582065296962 6.0840582065296962 xy final -0.0071152581609612956803 xz final -0.29674933821533178158 yz final -0.0056710462708667022311 remap Changing box ... triclinic box = (-8.5116579 -7.534562 -6.0825417) to (8.5116579 7.534562 6.0825417) with tilt (-0.0071134847 -0.29667537 -0.0056696327) triclinic box = (-8.5116579 -7.5364404 -6.0825417) to (8.5116579 7.5364404 6.0825417) with tilt (-0.0071134847 -0.29667537 -0.0056696327) triclinic box = (-8.5116579 -7.5364404 -6.0840582) to (8.5116579 7.5364404 6.0840582) with tilt (-0.0071134847 -0.29667537 -0.0056696327) triclinic box = (-8.5116579 -7.5364404 -6.0840582) to (8.5116579 7.5364404 6.0840582) with tilt (-0.0071152582 -0.29667537 -0.0056696327) triclinic box = (-8.5116579 -7.5364404 -6.0840582) to (8.5116579 7.5364404 6.0840582) with tilt (-0.0071152582 -0.29674934 -0.0056696327) triclinic box = (-8.5116579 -7.5364404 -6.0840582) to (8.5116579 7.5364404 6.0840582) with tilt (-0.0071152582 -0.29674934 -0.0056710463) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29126874 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021292701 estimated relative force accuracy = 6.4122338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.064243604 -3.8183977 -23685.566 -27453.283 -28153.987 320.34415 1894.1713 299.59332 -88.054345 -23375.836 -27094.283 -27785.825 316.15509 1869.4017 295.67562 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86886 ave 86886 max 86886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86886 Ave neighs/atom = 402.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 7.5383189097309655224 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 7.5383189097309655224 z final -6.0855746716858609702 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 7.5383189097309655224 z final -6.0855746716858609702 6.0855746716858609702 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 7.5383189097309655224 z final -6.0855746716858609702 6.0855746716858609702 xy final -0.0071170316550193627597 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 7.5383189097309655224 z final -6.0855746716858609702 6.0855746716858609702 xy final -0.0071170316550193627597 xz final -0.29682330365357095792 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5137794978474996554 8.5137794978474996554 y final -7.5383189097309655224 7.5383189097309655224 z final -6.0855746716858609702 6.0855746716858609702 xy final -0.0071170316550193627597 xz final -0.29682330365357095792 yz final -0.0056724597918714056086 remap Changing box ... triclinic box = (-8.5137795 -7.5364404 -6.0840582) to (8.5137795 7.5364404 6.0840582) with tilt (-0.0071152582 -0.29674934 -0.0056710463) triclinic box = (-8.5137795 -7.5383189 -6.0840582) to (8.5137795 7.5383189 6.0840582) with tilt (-0.0071152582 -0.29674934 -0.0056710463) triclinic box = (-8.5137795 -7.5383189 -6.0855747) to (8.5137795 7.5383189 6.0855747) with tilt (-0.0071152582 -0.29674934 -0.0056710463) triclinic box = (-8.5137795 -7.5383189 -6.0855747) to (8.5137795 7.5383189 6.0855747) with tilt (-0.0071170317 -0.29674934 -0.0056710463) triclinic box = (-8.5137795 -7.5383189 -6.0855747) to (8.5137795 7.5383189 6.0855747) with tilt (-0.0071170317 -0.2968233 -0.0056710463) triclinic box = (-8.5137795 -7.5383189 -6.0855747) to (8.5137795 7.5383189 6.0855747) with tilt (-0.0071170317 -0.2968233 -0.0056724598) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29125636 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021307239 estimated relative force accuracy = 6.4166118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.069588729 -3.8182146 -24397.588 -28165.166 -28866.993 320.43084 1893.708 299.9344 -88.05012 -24078.548 -27796.857 -28489.507 316.24065 1868.9445 296.01224 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86886 ave 86886 max 86886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86886 Ave neighs/atom = 402.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 7.5401973844156735538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 7.5401973844156735538 z final -6.0870911368420248522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 7.5401973844156735538 z final -6.0870911368420248522 6.0870911368420248522 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 7.5401973844156735538 z final -6.0870911368420248522 6.0870911368420248522 xy final -0.0071188051490774289717 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 7.5401973844156735538 z final -6.0870911368420248522 6.0870911368420248522 xy final -0.0071188051490774289717 xz final -0.29689726909181007874 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5159010476849896776 8.5159010476849896776 y final -7.5401973844156735538 7.5401973844156735538 z final -6.0870911368420248522 6.0870911368420248522 xy final -0.0071188051490774289717 xz final -0.29689726909181007874 yz final -0.0056738733128761081187 remap Changing box ... triclinic box = (-8.515901 -7.5383189 -6.0855747) to (8.515901 7.5383189 6.0855747) with tilt (-0.0071170317 -0.2968233 -0.0056724598) triclinic box = (-8.515901 -7.5401974 -6.0855747) to (8.515901 7.5401974 6.0855747) with tilt (-0.0071170317 -0.2968233 -0.0056724598) triclinic box = (-8.515901 -7.5401974 -6.0870911) to (8.515901 7.5401974 6.0870911) with tilt (-0.0071170317 -0.2968233 -0.0056724598) triclinic box = (-8.515901 -7.5401974 -6.0870911) to (8.515901 7.5401974 6.0870911) with tilt (-0.0071188051 -0.2968233 -0.0056724598) triclinic box = (-8.515901 -7.5401974 -6.0870911) to (8.515901 7.5401974 6.0870911) with tilt (-0.0071188051 -0.29689727 -0.0056724598) triclinic box = (-8.515901 -7.5401974 -6.0870911) to (8.515901 7.5401974 6.0870911) with tilt (-0.0071188051 -0.29689727 -0.0056738733) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29124399 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021321785 estimated relative force accuracy = 6.4209923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.074934451 -3.8180286 -25109.621 -28876.515 -29580.03 320.63671 1893.6323 300.03786 -88.045833 -24781.269 -28498.905 -29193.22 316.44383 1868.8698 296.11434 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 7.5420758591003798088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 7.5420758591003798088 z final -6.088607601998187846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 7.5420758591003798088 z final -6.088607601998187846 6.088607601998187846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 7.5420758591003798088 z final -6.088607601998187846 6.088607601998187846 xy final -0.0071205786431354943164 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 7.5420758591003798088 z final -6.088607601998187846 6.088607601998187846 xy final -0.0071205786431354943164 xz final -0.29697123453004914406 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5180225975224796997 8.5180225975224796997 y final -7.5420758591003798088 7.5420758591003798088 z final -6.088607601998187846 6.088607601998187846 xy final -0.0071205786431354943164 xz final -0.29697123453004914406 yz final -0.0056752868338808097615 remap Changing box ... triclinic box = (-8.5180226 -7.5401974 -6.0870911) to (8.5180226 7.5401974 6.0870911) with tilt (-0.0071188051 -0.29689727 -0.0056738733) triclinic box = (-8.5180226 -7.5420759 -6.0870911) to (8.5180226 7.5420759 6.0870911) with tilt (-0.0071188051 -0.29689727 -0.0056738733) triclinic box = (-8.5180226 -7.5420759 -6.0886076) to (8.5180226 7.5420759 6.0886076) with tilt (-0.0071188051 -0.29689727 -0.0056738733) triclinic box = (-8.5180226 -7.5420759 -6.0886076) to (8.5180226 7.5420759 6.0886076) with tilt (-0.0071205786 -0.29689727 -0.0056738733) triclinic box = (-8.5180226 -7.5420759 -6.0886076) to (8.5180226 7.5420759 6.0886076) with tilt (-0.0071205786 -0.29697123 -0.0056738733) triclinic box = (-8.5180226 -7.5420759 -6.0886076) to (8.5180226 7.5420759 6.0886076) with tilt (-0.0071205786 -0.29697123 -0.0056752868) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29123161 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002133634 estimated relative force accuracy = 6.4253754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.080283579 -3.8178352 -25819.945 -29587.17 -30290.992 320.66433 1893.5994 300.02105 -88.041372 -25482.304 -29200.266 -29894.885 316.47109 1868.8373 296.09776 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86868 ave 86868 max 86868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86868 Ave neighs/atom = 402.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 7.5439543337850878402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 7.5439543337850878402 z final -6.0901240671543526162 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 7.5439543337850878402 z final -6.0901240671543526162 6.0901240671543526162 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 7.5439543337850878402 z final -6.0901240671543526162 6.0901240671543526162 xy final -0.0071223521371935605284 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 7.5439543337850878402 z final -6.0901240671543526162 6.0901240671543526162 xy final -0.0071223521371935605284 xz final -0.2970451999682883204 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5201441473599697218 8.5201441473599697218 y final -7.5439543337850878402 7.5439543337850878402 z final -6.0901240671543526162 6.0901240671543526162 xy final -0.0071223521371935605284 xz final -0.2970451999682883204 yz final -0.005676700354885513139 remap Changing box ... triclinic box = (-8.5201441 -7.5420759 -6.0886076) to (8.5201441 7.5420759 6.0886076) with tilt (-0.0071205786 -0.29697123 -0.0056752868) triclinic box = (-8.5201441 -7.5439543 -6.0886076) to (8.5201441 7.5439543 6.0886076) with tilt (-0.0071205786 -0.29697123 -0.0056752868) triclinic box = (-8.5201441 -7.5439543 -6.0901241) to (8.5201441 7.5439543 6.0901241) with tilt (-0.0071205786 -0.29697123 -0.0056752868) triclinic box = (-8.5201441 -7.5439543 -6.0901241) to (8.5201441 7.5439543 6.0901241) with tilt (-0.0071223521 -0.29697123 -0.0056752868) triclinic box = (-8.5201441 -7.5439543 -6.0901241) to (8.5201441 7.5439543 6.0901241) with tilt (-0.0071223521 -0.2970452 -0.0056752868) triclinic box = (-8.5201441 -7.5439543 -6.0901241) to (8.5201441 7.5439543 6.0901241) with tilt (-0.0071223521 -0.2970452 -0.0056767004) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29121924 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021350903 estimated relative force accuracy = 6.4297611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.085630351 -3.8176396 -26530.68 -30297.124 -31002.558 320.76538 1893.505 300.12679 -88.036861 -26183.745 -29900.937 -30597.146 316.57081 1868.7441 296.20211 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86850 ave 86850 max 86850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86850 Ave neighs/atom = 402.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 7.5458328084697958715 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 7.5458328084697958715 z final -6.0916405323105173863 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 7.5458328084697958715 z final -6.0916405323105173863 6.0916405323105173863 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 7.5458328084697958715 z final -6.0916405323105173863 6.0916405323105173863 xy final -0.0071241256312516276078 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 7.5458328084697958715 z final -6.0916405323105173863 6.0916405323105173863 xy final -0.0071241256312516276078 xz final -0.29711916540652744123 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5222656971974615203 8.5222656971974615203 y final -7.5458328084697958715 7.5458328084697958715 z final -6.0916405323105173863 6.0916405323105173863 xy final -0.0071241256312516276078 xz final -0.29711916540652744123 yz final -0.0056781138758902165165 remap Changing box ... triclinic box = (-8.5222657 -7.5439543 -6.0901241) to (8.5222657 7.5439543 6.0901241) with tilt (-0.0071223521 -0.2970452 -0.0056767004) triclinic box = (-8.5222657 -7.5458328 -6.0901241) to (8.5222657 7.5458328 6.0901241) with tilt (-0.0071223521 -0.2970452 -0.0056767004) triclinic box = (-8.5222657 -7.5458328 -6.0916405) to (8.5222657 7.5458328 6.0916405) with tilt (-0.0071223521 -0.2970452 -0.0056767004) triclinic box = (-8.5222657 -7.5458328 -6.0916405) to (8.5222657 7.5458328 6.0916405) with tilt (-0.0071241256 -0.2970452 -0.0056767004) triclinic box = (-8.5222657 -7.5458328 -6.0916405) to (8.5222657 7.5458328 6.0916405) with tilt (-0.0071241256 -0.29711917 -0.0056767004) triclinic box = (-8.5222657 -7.5458328 -6.0916405) to (8.5222657 7.5458328 6.0916405) with tilt (-0.0071241256 -0.29711917 -0.0056781139) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29120687 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021365475 estimated relative force accuracy = 6.4341492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.09097715 -3.8174383 -27240.435 -31006.408 -31712.833 320.80255 1893.8164 300.1968 -88.032218 -26884.219 -30600.945 -31298.133 316.6075 1869.0515 296.2712 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5097 ave 5097 max 5097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86814 ave 86814 max 86814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86814 Ave neighs/atom = 401.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 7.5477112831545030147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 7.5477112831545030147 z final -6.0931569974666803802 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 7.5477112831545030147 z final -6.0931569974666803802 6.0931569974666803802 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 7.5477112831545030147 z final -6.0931569974666803802 6.0931569974666803802 xy final -0.0071258991253096929525 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 7.5477112831545030147 z final -6.0931569974666803802 6.0931569974666803802 xy final -0.0071258991253096929525 xz final -0.29719313084476650655 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5243872470349497661 8.5243872470349497661 y final -7.5477112831545030147 7.5477112831545030147 z final -6.0931569974666803802 6.0931569974666803802 xy final -0.0071258991253096929525 xz final -0.29719313084476650655 yz final -0.0056795273968949181592 remap Changing box ... triclinic box = (-8.5243872 -7.5458328 -6.0916405) to (8.5243872 7.5458328 6.0916405) with tilt (-0.0071241256 -0.29711917 -0.0056781139) triclinic box = (-8.5243872 -7.5477113 -6.0916405) to (8.5243872 7.5477113 6.0916405) with tilt (-0.0071241256 -0.29711917 -0.0056781139) triclinic box = (-8.5243872 -7.5477113 -6.093157) to (8.5243872 7.5477113 6.093157) with tilt (-0.0071241256 -0.29711917 -0.0056781139) triclinic box = (-8.5243872 -7.5477113 -6.093157) to (8.5243872 7.5477113 6.093157) with tilt (-0.0071258991 -0.29711917 -0.0056781139) triclinic box = (-8.5243872 -7.5477113 -6.093157) to (8.5243872 7.5477113 6.093157) with tilt (-0.0071258991 -0.29719313 -0.0056781139) triclinic box = (-8.5243872 -7.5477113 -6.093157) to (8.5243872 7.5477113 6.093157) with tilt (-0.0071258991 -0.29719313 -0.0056795274) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29119449 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021380055 estimated relative force accuracy = 6.43854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.09632512 -3.8172328 -27949.746 -31714.987 -32423 320.90414 1893.6933 300.29178 -88.027481 -27584.254 -31300.259 -31999.013 316.70776 1868.93 296.36495 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86760 ave 86760 max 86760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86760 Ave neighs/atom = 401.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 7.5495897578392110461 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 7.5495897578392110461 z final -6.0946734626228442622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 7.5495897578392110461 z final -6.0946734626228442622 6.0946734626228442622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 7.5495897578392110461 z final -6.0946734626228442622 6.0946734626228442622 xy final -0.0071276726193677591645 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 7.5495897578392110461 z final -6.0946734626228442622 6.0946734626228442622 xy final -0.0071276726193677591645 xz final -0.29726709628300562738 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5265087968724397882 8.5265087968724397882 y final -7.5495897578392110461 7.5495897578392110461 z final -6.0946734626228442622 6.0946734626228442622 xy final -0.0071276726193677591645 xz final -0.29726709628300562738 yz final -0.0056809409178996206694 remap Changing box ... triclinic box = (-8.5265088 -7.5477113 -6.093157) to (8.5265088 7.5477113 6.093157) with tilt (-0.0071258991 -0.29719313 -0.0056795274) triclinic box = (-8.5265088 -7.5495898 -6.093157) to (8.5265088 7.5495898 6.093157) with tilt (-0.0071258991 -0.29719313 -0.0056795274) triclinic box = (-8.5265088 -7.5495898 -6.0946735) to (8.5265088 7.5495898 6.0946735) with tilt (-0.0071258991 -0.29719313 -0.0056795274) triclinic box = (-8.5265088 -7.5495898 -6.0946735) to (8.5265088 7.5495898 6.0946735) with tilt (-0.0071276726 -0.29719313 -0.0056795274) triclinic box = (-8.5265088 -7.5495898 -6.0946735) to (8.5265088 7.5495898 6.0946735) with tilt (-0.0071276726 -0.2972671 -0.0056795274) triclinic box = (-8.5265088 -7.5495898 -6.0946735) to (8.5265088 7.5495898 6.0946735) with tilt (-0.0071276726 -0.2972671 -0.0056809409) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29118212 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021394643 estimated relative force accuracy = 6.4429333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.10167284 -3.8170194 -28657.25 -32421.802 -33131.83 321.05193 1893.7491 300.43882 -88.022559 -28282.507 -31997.831 -32698.574 316.85362 1868.9851 296.51006 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86670 ave 86670 max 86670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86670 Ave neighs/atom = 401.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 7.5514682325239173011 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 7.5514682325239173011 z final -6.096189927779007256 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 7.5514682325239173011 z final -6.096189927779007256 6.096189927779007256 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 7.5514682325239173011 z final -6.096189927779007256 6.096189927779007256 xy final -0.0071294461134258245091 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 7.5514682325239173011 z final -6.096189927779007256 6.096189927779007256 xy final -0.0071294461134258245091 xz final -0.29734106172124474821 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.5286303467099298103 8.5286303467099298103 y final -7.5514682325239173011 7.5514682325239173011 z final -6.096189927779007256 6.096189927779007256 xy final -0.0071294461134258245091 xz final -0.29734106172124474821 yz final -0.0056823544389043231795 remap Changing box ... triclinic box = (-8.5286303 -7.5495898 -6.0946735) to (8.5286303 7.5495898 6.0946735) with tilt (-0.0071276726 -0.2972671 -0.0056809409) triclinic box = (-8.5286303 -7.5514682 -6.0946735) to (8.5286303 7.5514682 6.0946735) with tilt (-0.0071276726 -0.2972671 -0.0056809409) triclinic box = (-8.5286303 -7.5514682 -6.0961899) to (8.5286303 7.5514682 6.0961899) with tilt (-0.0071276726 -0.2972671 -0.0056809409) triclinic box = (-8.5286303 -7.5514682 -6.0961899) to (8.5286303 7.5514682 6.0961899) with tilt (-0.0071294461 -0.2972671 -0.0056809409) triclinic box = (-8.5286303 -7.5514682 -6.0961899) to (8.5286303 7.5514682 6.0961899) with tilt (-0.0071294461 -0.29734106 -0.0056809409) triclinic box = (-8.5286303 -7.5514682 -6.0961899) to (8.5286303 7.5514682 6.0961899) with tilt (-0.0071294461 -0.29734106 -0.0056823544) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29116975 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002140924 estimated relative force accuracy = 6.4473291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.10702078 -3.8168026 -29364.909 -33128.228 -33840.212 321.19679 1893.7829 300.59928 -88.017559 -28980.912 -32695.019 -33397.693 316.99659 1869.0184 296.66842 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86634 ave 86634 max 86634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86634 Ave neighs/atom = 401.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 3204.6834563659504056 found at scale 0.99499999999999999556 at step number -20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 $(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 -8.4437683532103289252 8.4437683532103289252 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 -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 $(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 -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 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 -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 $(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 -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 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 -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final -0.0070585063511031803651 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final -0.0070585063511031803651 xz final -0.2943824441916801371 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4437683532103289252 8.4437683532103289252 y final -7.4763292451356200274 7.4763292451356200274 z final -6.0355313215324510878 6.0355313215324510878 xy final -0.0070585063511031803651 xz final -0.2943824441916801371 yz final -0.0056258135987162210395 remap Changing box ... triclinic box = (-8.4437684 -7.5514682 -6.0961899) to (8.4437684 7.5514682 6.0961899) with tilt (-0.0071294461 -0.29734106 -0.0056823544) triclinic box = (-8.4437684 -7.4763292 -6.0961899) to (8.4437684 7.4763292 6.0961899) with tilt (-0.0071294461 -0.29734106 -0.0056823544) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0071294461 -0.29734106 -0.0056823544) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29734106 -0.0056823544) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29438244 -0.0056823544) triclinic box = (-8.4437684 -7.4763292 -6.0355313) to (8.4437684 7.4763292 6.0355313) with tilt (-0.0070585064 -0.29438244 -0.0056258136) # 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) = 0.29166519 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020831956 estimated relative force accuracy = 6.2734816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.37 | 15.37 | 15.37 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0 -3.8216206 -502.45564 -4294.0134 -4944.9675 317.25164 1895.0804 296.50932 -88.128666 -495.88516 -4237.8617 -4880.3035 313.10302 1870.299 292.63194 769 0 -3.8217163 0.37922592 1.0785567 0.71383282 1.431239 -0.22342052 -0.18756633 -88.130873 0.37426688 1.0644527 0.70449822 1.412523 -0.22049891 -0.18511357 Loop time of 0.152526 on 1 procs for 24 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1286659862689 -88.130872760682 -88.130872760682 Force two-norm initial, final = 311.5869 0.084577739 Force max component initial, final = 216.94957 0.070821353 Final line search alpha, max atom move = 0.000299785 2.1231179e-05 Iterations, force evaluations = 24 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054705 | 0.054705 | 0.054705 | 0.0 | 35.87 Bond | 0.0026726 | 0.0026726 | 0.0026726 | 0.0 | 1.75 Kspace | 0.034317 | 0.034317 | 0.034317 | 0.0 | 22.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061866 | 0.00061866 | 0.00061866 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6198e-05 | 2.6198e-05 | 2.6198e-05 | 0.0 | 0.02 Other | | 0.06019 | | | 39.46 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169184 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020819944 estimated relative force accuracy = 6.2698643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 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) = 14.24 | 14.24 | 14.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 769 0.1347185 -3.8217163 0.34431542 0.6823368 0.64867511 1.4315217 -0.17687915 -0.18753944 -88.130873 0.3398129 0.67341407 0.64019255 1.4128021 -0.17456615 -0.18508703 889 0.00063371594 -3.8223542 -8221.7534 -6882.496 -8929.0712 125.16947 -1010.1851 109.96136 -88.145583 -8114.2397 -6792.4954 -8812.3081 123.53267 -996.97522 108.52342 Loop time of 0.356832 on 1 procs for 120 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1308727169185 -88.1455799316893 -88.1455827464161 Force two-norm initial, final = 39.923719 0.22778819 Force max component initial, final = 3.1066825 0.014613837 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 120 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.214 | 0.214 | 0.214 | 0.0 | 59.97 Bond | 0.0096148 | 0.0096148 | 0.0096148 | 0.0 | 2.69 Kspace | 0.13011 | 0.13011 | 0.13011 | 0.0 | 36.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023659 | 0.0023659 | 0.0023659 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007364 | | | 0.21 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89196 ave 89196 max 89196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89196 Ave neighs/atom = 412.94444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4465094042799879759 variable xhi_orig string $(xhi) variable xhi_orig string 8.4465094042799879759 variable ylo_orig string $(ylo) variable ylo_orig string -7.4631057057855665349 variable yhi_orig string $(yhi) variable yhi_orig string 7.4631057057855665349 variable zlo_orig string $(zlo) variable zlo_orig string -6.024256864479903939 variable zhi_orig string $(zhi) variable zhi_orig string 6.024256864479903939 variable xy_orig string $(xy) variable xy_orig string -0.0027830094584496306055 variable xz_orig string $(xz) variable xz_orig string -0.26582479259704883123 variable yz_orig string $(yz) variable yz_orig string -0.002066147314471508678 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 -8.404276857258588862 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 7.4257901772566388132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 7.4257901772566388132 z final -5.9941355801575042506 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 7.4257901772566388132 z final -5.9941355801575042506 5.9941355801575042506 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 7.4257901772566388132 z final -5.9941355801575042506 5.9941355801575042506 xy final -0.0027690944111573826021 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 7.4257901772566388132 z final -5.9941355801575042506 5.9941355801575042506 xy final -0.0027690944111573826021 xz final -0.26449566863406359651 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.404276857258588862 8.404276857258588862 y final -7.4257901772566388132 7.4257901772566388132 z final -5.9941355801575042506 5.9941355801575042506 xy final -0.0027690944111573826021 xz final -0.26449566863406359651 yz final -0.0020558165778991510826 remap Changing box ... triclinic box = (-8.4042769 -7.4631057 -6.0242569) to (8.4042769 7.4631057 6.0242569) with tilt (-0.0027830095 -0.26582479 -0.0020661473) triclinic box = (-8.4042769 -7.4257902 -6.0242569) to (8.4042769 7.4257902 6.0242569) with tilt (-0.0027830095 -0.26582479 -0.0020661473) triclinic box = (-8.4042769 -7.4257902 -5.9941356) to (8.4042769 7.4257902 5.9941356) with tilt (-0.0027830095 -0.26582479 -0.0020661473) triclinic box = (-8.4042769 -7.4257902 -5.9941356) to (8.4042769 7.4257902 5.9941356) with tilt (-0.0027690944 -0.26582479 -0.0020661473) triclinic box = (-8.4042769 -7.4257902 -5.9941356) to (8.4042769 7.4257902 5.9941356) with tilt (-0.0027690944 -0.26449567 -0.0020661473) triclinic box = (-8.4042769 -7.4257902 -5.9941356) to (8.4042769 7.4257902 5.9941356) with tilt (-0.0027690944 -0.26449567 -0.0020558166) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193869 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020538037 estimated relative force accuracy = 6.1849688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.10862132 -3.8224698 6636.2102 7963.9654 5933.0516 124.42084 -1004.6135 109.26371 -88.148248 6549.4303 7859.8228 5855.4666 122.79382 -991.47639 107.8349 Loop time of 5.01e-07 on 1 procs for 0 steps with 216 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90882 ave 90882 max 90882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90882 Ave neighs/atom = 420.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6754.9065617511778328 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 -8.4063884846096570413 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 7.4276559536830850661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 7.4276559536830850661 z final -5.9956416443736237909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 7.4276559536830850661 z final -5.9956416443736237909 5.9956416443736237909 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 7.4276559536830850661 z final -5.9956416443736237909 5.9956416443736237909 xy final -0.0027697901635219948288 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 7.4276559536830850661 z final -5.9956416443736237909 5.9956416443736237909 xy final -0.0027697901635219948288 xz final -0.2645621248322128638 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4063884846096570413 8.4063884846096570413 y final -7.4276559536830850661 7.4276559536830850661 z final -5.9956416443736237909 5.9956416443736237909 xy final -0.0027697901635219948288 xz final -0.2645621248322128638 yz final -0.0020563331147277689841 remap Changing box ... triclinic box = (-8.4063885 -7.4257902 -5.9941356) to (8.4063885 7.4257902 5.9941356) with tilt (-0.0027690944 -0.26449567 -0.0020558166) triclinic box = (-8.4063885 -7.427656 -5.9941356) to (8.4063885 7.427656 5.9941356) with tilt (-0.0027690944 -0.26449567 -0.0020558166) triclinic box = (-8.4063885 -7.427656 -5.9956416) to (8.4063885 7.427656 5.9956416) with tilt (-0.0027690944 -0.26449567 -0.0020558166) triclinic box = (-8.4063885 -7.427656 -5.9956416) to (8.4063885 7.427656 5.9956416) with tilt (-0.0027697902 -0.26449567 -0.0020558166) triclinic box = (-8.4063885 -7.427656 -5.9956416) to (8.4063885 7.427656 5.9956416) with tilt (-0.0027697902 -0.26456212 -0.0020558166) triclinic box = (-8.4063885 -7.427656 -5.9956416) to (8.4063885 7.427656 5.9956416) with tilt (-0.0027697902 -0.26456212 -0.0020563331) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192634 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020552053 estimated relative force accuracy = 6.1891897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.10321762 -3.8225111 5886.2101 7214.3954 5182.4753 124.3467 -1004.6419 109.24155 -88.149201 5809.2377 7120.0547 5114.7054 122.72065 -991.50447 107.81303 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 420.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6014.6659351069665718 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 -8.4085001119607287734 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 7.4295217301095322071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 7.4295217301095322071 z final -5.9971477085897451076 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 7.4295217301095322071 z final -5.9971477085897451076 5.9971477085897451076 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 7.4295217301095322071 z final -5.9971477085897451076 5.9971477085897451076 xy final -0.0027704859158866074892 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 7.4295217301095322071 z final -5.9971477085897451076 5.9971477085897451076 xy final -0.0027704859158866074892 xz final -0.26462858103036213109 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4085001119607287734 8.4085001119607287734 y final -7.4295217301095322071 7.4295217301095322071 z final -5.9971477085897451076 5.9971477085897451076 xy final -0.0027704859158866074892 xz final -0.26462858103036213109 yz final -0.0020568496515563868855 remap Changing box ... triclinic box = (-8.4085001 -7.427656 -5.9956416) to (8.4085001 7.427656 5.9956416) with tilt (-0.0027697902 -0.26456212 -0.0020563331) triclinic box = (-8.4085001 -7.4295217 -5.9956416) to (8.4085001 7.4295217 5.9956416) with tilt (-0.0027697902 -0.26456212 -0.0020563331) triclinic box = (-8.4085001 -7.4295217 -5.9971477) to (8.4085001 7.4295217 5.9971477) with tilt (-0.0027697902 -0.26456212 -0.0020563331) triclinic box = (-8.4085001 -7.4295217 -5.9971477) to (8.4085001 7.4295217 5.9971477) with tilt (-0.0027704859 -0.26456212 -0.0020563331) triclinic box = (-8.4085001 -7.4295217 -5.9971477) to (8.4085001 7.4295217 5.9971477) with tilt (-0.0027704859 -0.26462858 -0.0020563331) triclinic box = (-8.4085001 -7.4295217 -5.9971477) to (8.4085001 7.4295217 5.9971477) with tilt (-0.0027704859 -0.26462858 -0.0020568497) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191399 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020566077 estimated relative force accuracy = 6.1934131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.097812503 -3.8225469 5137.0932 6465.802 4433.1531 124.47757 -1004.94 109.33754 -88.150025 5069.9168 6381.2505 4375.182 122.84981 -991.79863 107.90777 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90810 ave 90810 max 90810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90810 Ave neighs/atom = 420.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5275.4497340630668987 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 -8.4106117393117987291 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 7.43138750653597846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 7.43138750653597846 z final -5.9986537728058646479 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 7.43138750653597846 z final -5.9986537728058646479 5.9986537728058646479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 7.43138750653597846 z final -5.9986537728058646479 5.9986537728058646479 xy final -0.0027711816682512197159 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 7.43138750653597846 z final -5.9986537728058646479 5.9986537728058646479 xy final -0.0027711816682512197159 xz final -0.26469503722851139838 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4106117393117987291 8.4106117393117987291 y final -7.43138750653597846 7.43138750653597846 z final -5.9986537728058646479 5.9986537728058646479 xy final -0.0027711816682512197159 xz final -0.26469503722851139838 yz final -0.002057366188385004787 remap Changing box ... triclinic box = (-8.4106117 -7.4295217 -5.9971477) to (8.4106117 7.4295217 5.9971477) with tilt (-0.0027704859 -0.26462858 -0.0020568497) triclinic box = (-8.4106117 -7.4313875 -5.9971477) to (8.4106117 7.4313875 5.9971477) with tilt (-0.0027704859 -0.26462858 -0.0020568497) triclinic box = (-8.4106117 -7.4313875 -5.9986538) to (8.4106117 7.4313875 5.9986538) with tilt (-0.0027704859 -0.26462858 -0.0020568497) triclinic box = (-8.4106117 -7.4313875 -5.9986538) to (8.4106117 7.4313875 5.9986538) with tilt (-0.0027711817 -0.26462858 -0.0020568497) triclinic box = (-8.4106117 -7.4313875 -5.9986538) to (8.4106117 7.4313875 5.9986538) with tilt (-0.0027711817 -0.26469504 -0.0020568497) triclinic box = (-8.4106117 -7.4313875 -5.9986538) to (8.4106117 7.4313875 5.9986538) with tilt (-0.0027711817 -0.26469504 -0.0020573662) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190164 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002058011 estimated relative force accuracy = 6.1976391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.092407552 -3.8225692 4388.8817 5718.5254 3688.5344 124.14324 -1005.1063 109.09415 -88.150541 4331.4894 5643.7457 3640.3004 122.51986 -991.96277 107.66756 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90774 ave 90774 max 90774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90774 Ave neighs/atom = 420.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4538.5118647050394429 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 -8.4127233666628686848 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 7.4332532829624238246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 7.4332532829624238246 z final -6.0001598370219841883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 7.4332532829624238246 z final -6.0001598370219841883 6.0001598370219841883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 7.4332532829624238246 z final -6.0001598370219841883 6.0001598370219841883 xy final -0.0027718774206158319426 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 7.4332532829624238246 z final -6.0001598370219841883 6.0001598370219841883 xy final -0.0027718774206158319426 xz final -0.26476149342666061015 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4127233666628686848 8.4127233666628686848 y final -7.4332532829624238246 7.4332532829624238246 z final -6.0001598370219841883 6.0001598370219841883 xy final -0.0027718774206158319426 xz final -0.26476149342666061015 yz final -0.0020578827252136226884 remap Changing box ... triclinic box = (-8.4127234 -7.4313875 -5.9986538) to (8.4127234 7.4313875 5.9986538) with tilt (-0.0027711817 -0.26469504 -0.0020573662) triclinic box = (-8.4127234 -7.4332533 -5.9986538) to (8.4127234 7.4332533 5.9986538) with tilt (-0.0027711817 -0.26469504 -0.0020573662) triclinic box = (-8.4127234 -7.4332533 -6.0001598) to (8.4127234 7.4332533 6.0001598) with tilt (-0.0027711817 -0.26469504 -0.0020573662) triclinic box = (-8.4127234 -7.4332533 -6.0001598) to (8.4127234 7.4332533 6.0001598) with tilt (-0.0027718774 -0.26469504 -0.0020573662) triclinic box = (-8.4127234 -7.4332533 -6.0001598) to (8.4127234 7.4332533 6.0001598) with tilt (-0.0027718774 -0.26476149 -0.0020573662) triclinic box = (-8.4127234 -7.4332533 -6.0001598) to (8.4127234 7.4332533 6.0001598) with tilt (-0.0027718774 -0.26476149 -0.0020578827) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918893 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020594151 estimated relative force accuracy = 6.2018675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.087002079 -3.8225938 3641.6155 4971.7657 2940.8229 124.56017 -1004.5405 109.37698 -88.151109 3593.995 4906.7512 2902.3665 122.93133 -991.40437 107.94668 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 465.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90738 ave 90738 max 90738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90738 Ave neighs/atom = 420.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3801.0375769897132159 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 -8.4148349940139386405 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 7.4351190593888700775 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 7.4351190593888700775 z final -6.0016659012381037286 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 7.4351190593888700775 z final -6.0016659012381037286 6.0016659012381037286 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 7.4351190593888700775 z final -6.0016659012381037286 6.0016659012381037286 xy final -0.002772573172980444603 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 7.4351190593888700775 z final -6.0016659012381037286 6.0016659012381037286 xy final -0.002772573172980444603 xz final -0.26482794962480987744 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4148349940139386405 8.4148349940139386405 y final -7.4351190593888700775 7.4351190593888700775 z final -6.0016659012381037286 6.0016659012381037286 xy final -0.002772573172980444603 xz final -0.26482794962480987744 yz final -0.0020583992620422405899 remap Changing box ... triclinic box = (-8.414835 -7.4332533 -6.0001598) to (8.414835 7.4332533 6.0001598) with tilt (-0.0027718774 -0.26476149 -0.0020578827) triclinic box = (-8.414835 -7.4351191 -6.0001598) to (8.414835 7.4351191 6.0001598) with tilt (-0.0027718774 -0.26476149 -0.0020578827) triclinic box = (-8.414835 -7.4351191 -6.0016659) to (8.414835 7.4351191 6.0016659) with tilt (-0.0027718774 -0.26476149 -0.0020578827) triclinic box = (-8.414835 -7.4351191 -6.0016659) to (8.414835 7.4351191 6.0016659) with tilt (-0.0027725732 -0.26476149 -0.0020578827) triclinic box = (-8.414835 -7.4351191 -6.0016659) to (8.414835 7.4351191 6.0016659) with tilt (-0.0027725732 -0.26482795 -0.0020578827) triclinic box = (-8.414835 -7.4351191 -6.0016659) to (8.414835 7.4351191 6.0016659) with tilt (-0.0027725732 -0.26482795 -0.0020583993) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2880793 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028478217 estimated relative force accuracy = 8.5761303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.081627346 -3.8226149 2895.13 4225.1223 2193.599 124.57564 -1004.5212 109.24909 -88.151594 2857.2711 4169.8715 2164.9139 122.9466 -991.38532 107.82047 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3064.018827793417131 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 -8.4169466213650085962 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 7.4369848358153172185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 7.4369848358153172185 z final -6.0031719654542241571 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 7.4369848358153172185 z final -6.0031719654542241571 6.0031719654542241571 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 7.4369848358153172185 z final -6.0031719654542241571 6.0031719654542241571 xy final -0.0027732689253450568297 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 7.4369848358153172185 z final -6.0031719654542241571 6.0031719654542241571 xy final -0.0027732689253450568297 xz final -0.26489440582295920024 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4169466213650085962 8.4169466213650085962 y final -7.4369848358153172185 7.4369848358153172185 z final -6.0031719654542241571 6.0031719654542241571 xy final -0.0027732689253450568297 xz final -0.26489440582295920024 yz final -0.0020589157988708584913 remap Changing box ... triclinic box = (-8.4169466 -7.4351191 -6.0016659) to (8.4169466 7.4351191 6.0016659) with tilt (-0.0027725732 -0.26482795 -0.0020583993) triclinic box = (-8.4169466 -7.4369848 -6.0016659) to (8.4169466 7.4369848 6.0016659) with tilt (-0.0027725732 -0.26482795 -0.0020583993) triclinic box = (-8.4169466 -7.4369848 -6.003172) to (8.4169466 7.4369848 6.003172) with tilt (-0.0027725732 -0.26482795 -0.0020583993) triclinic box = (-8.4169466 -7.4369848 -6.003172) to (8.4169466 7.4369848 6.003172) with tilt (-0.0027732689 -0.26482795 -0.0020583993) triclinic box = (-8.4169466 -7.4369848 -6.003172) to (8.4169466 7.4369848 6.003172) with tilt (-0.0027732689 -0.26489441 -0.0020583993) triclinic box = (-8.4169466 -7.4369848 -6.003172) to (8.4169466 7.4369848 6.003172) with tilt (-0.0027732689 -0.26489441 -0.0020589158) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918646 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020622259 estimated relative force accuracy = 6.210332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.076194295 -3.8226316 2148.4098 3479.6382 1447.2684 124.66273 -1004.4736 109.43323 -88.151979 2120.3156 3434.1359 1428.3429 123.03255 -991.33834 108.0022 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90666 ave 90666 max 90666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90666 Ave neighs/atom = 419.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2327.5981101721822597 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 -8.4190582487160785519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 7.4388506122417634714 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 7.4388506122417634714 z final -6.0046780296703445856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 7.4388506122417634714 z final -6.0046780296703445856 6.0046780296703445856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 7.4388506122417634714 z final -6.0046780296703445856 6.0046780296703445856 xy final -0.00277396467770966949 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 7.4388506122417634714 z final -6.0046780296703445856 6.0046780296703445856 xy final -0.00277396467770966949 xz final -0.26496086202110841201 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4190582487160785519 8.4190582487160785519 y final -7.4388506122417634714 7.4388506122417634714 z final -6.0046780296703445856 6.0046780296703445856 xy final -0.00277396467770966949 xz final -0.26496086202110841201 yz final -0.0020594323356994763928 remap Changing box ... triclinic box = (-8.4190582 -7.4369848 -6.003172) to (8.4190582 7.4369848 6.003172) with tilt (-0.0027732689 -0.26489441 -0.0020589158) triclinic box = (-8.4190582 -7.4388506 -6.003172) to (8.4190582 7.4388506 6.003172) with tilt (-0.0027732689 -0.26489441 -0.0020589158) triclinic box = (-8.4190582 -7.4388506 -6.004678) to (8.4190582 7.4388506 6.004678) with tilt (-0.0027732689 -0.26489441 -0.0020589158) triclinic box = (-8.4190582 -7.4388506 -6.004678) to (8.4190582 7.4388506 6.004678) with tilt (-0.0027739647 -0.26489441 -0.0020589158) triclinic box = (-8.4190582 -7.4388506 -6.004678) to (8.4190582 7.4388506 6.004678) with tilt (-0.0027739647 -0.26496086 -0.0020589158) triclinic box = (-8.4190582 -7.4388506 -6.004678) to (8.4190582 7.4388506 6.004678) with tilt (-0.0027739647 -0.26496086 -0.0020594323) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020636325 estimated relative force accuracy = 6.2145679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.07079232 -3.8226374 1405.8838 2734.5034 701.4721 124.6779 -1005.7641 109.50899 -88.152113 1387.4995 2698.745 692.29914 123.04752 -992.61195 108.07697 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1592.8478702799193343 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 -8.4211698760671485076 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 7.4407163886682097242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 7.4407163886682097242 z final -6.0061840938864641259 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 7.4407163886682097242 z final -6.0061840938864641259 6.0061840938864641259 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 7.4407163886682097242 z final -6.0061840938864641259 6.0061840938864641259 xy final -0.0027746604300742817167 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 7.4407163886682097242 z final -6.0061840938864641259 6.0061840938864641259 xy final -0.0027746604300742817167 xz final -0.2650273182192576793 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4211698760671485076 8.4211698760671485076 y final -7.4407163886682097242 7.4407163886682097242 z final -6.0061840938864641259 6.0061840938864641259 xy final -0.0027746604300742817167 xz final -0.2650273182192576793 yz final -0.0020599488725280942943 remap Changing box ... triclinic box = (-8.4211699 -7.4388506 -6.004678) to (8.4211699 7.4388506 6.004678) with tilt (-0.0027739647 -0.26496086 -0.0020594323) triclinic box = (-8.4211699 -7.4407164 -6.004678) to (8.4211699 7.4407164 6.004678) with tilt (-0.0027739647 -0.26496086 -0.0020594323) triclinic box = (-8.4211699 -7.4407164 -6.0061841) to (8.4211699 7.4407164 6.0061841) with tilt (-0.0027739647 -0.26496086 -0.0020594323) triclinic box = (-8.4211699 -7.4407164 -6.0061841) to (8.4211699 7.4407164 6.0061841) with tilt (-0.0027746604 -0.26496086 -0.0020594323) triclinic box = (-8.4211699 -7.4407164 -6.0061841) to (8.4211699 7.4407164 6.0061841) with tilt (-0.0027746604 -0.26502732 -0.0020594323) triclinic box = (-8.4211699 -7.4407164 -6.0061841) to (8.4211699 7.4407164 6.0061841) with tilt (-0.0027746604 -0.26502732 -0.0020599489) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183992 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020650399 estimated relative force accuracy = 6.2188064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.06538557 -3.8226439 661.2929 1990.4801 -43.875063 124.47436 -1006.0705 109.52103 -88.152262 652.64535 1964.4511 -43.30132 122.84664 -992.91442 108.08885 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90198 ave 90198 max 90198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90198 Ave neighs/atom = 417.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 857.93170755923279103 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 -8.4232815034182184633 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final -0.0027753561824388939434 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final -0.0027753561824388939434 xz final -0.26509377441740694659 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final -0.0027753561824388939434 xz final -0.26509377441740694659 yz final -0.002060465409356711762 remap Changing box ... triclinic box = (-8.4232815 -7.4407164 -6.0061841) to (8.4232815 7.4407164 6.0061841) with tilt (-0.0027746604 -0.26502732 -0.0020599489) triclinic box = (-8.4232815 -7.4425822 -6.0061841) to (8.4232815 7.4425822 6.0061841) with tilt (-0.0027746604 -0.26502732 -0.0020599489) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027746604 -0.26502732 -0.0020599489) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26502732 -0.0020599489) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26509377 -0.0020599489) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26509377 -0.0020604654) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182757 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020664482 estimated relative force accuracy = 6.2230474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.059974361 -3.8226461 -82.688687 1247.0591 -788.4816 124.74714 -1006.3287 109.58802 -88.152313 -81.607389 1230.7517 -778.17084 123.11585 -993.16918 108.15496 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90108 ave 90108 max 90108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90108 Ave neighs/atom = 417.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 123.65781097656562793 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 -8.4253931307692884189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 7.4444479415211031181 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 7.4444479415211031181 z final -6.0091962223187040948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 7.4444479415211031181 z final -6.0091962223187040948 6.0091962223187040948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 7.4444479415211031181 z final -6.0091962223187040948 6.0091962223187040948 xy final -0.0027760519348035066038 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 7.4444479415211031181 z final -6.0091962223187040948 6.0091962223187040948 xy final -0.0027760519348035066038 xz final -0.26516023061555621387 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4253931307692884189 8.4253931307692884189 y final -7.4444479415211031181 7.4444479415211031181 z final -6.0091962223187040948 6.0091962223187040948 xy final -0.0027760519348035066038 xz final -0.26516023061555621387 yz final -0.0020609819461853300972 remap Changing box ... triclinic box = (-8.4253931 -7.4425822 -6.0076902) to (8.4253931 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26509377 -0.0020604654) triclinic box = (-8.4253931 -7.4444479 -6.0076902) to (8.4253931 7.4444479 6.0076902) with tilt (-0.0027753562 -0.26509377 -0.0020604654) triclinic box = (-8.4253931 -7.4444479 -6.0091962) to (8.4253931 7.4444479 6.0091962) with tilt (-0.0027753562 -0.26509377 -0.0020604654) triclinic box = (-8.4253931 -7.4444479 -6.0091962) to (8.4253931 7.4444479 6.0091962) with tilt (-0.0027760519 -0.26509377 -0.0020604654) triclinic box = (-8.4253931 -7.4444479 -6.0091962) to (8.4253931 7.4444479 6.0091962) with tilt (-0.0027760519 -0.26516023 -0.0020604654) triclinic box = (-8.4253931 -7.4444479 -6.0091962) to (8.4253931 7.4444479 6.0091962) with tilt (-0.0027760519 -0.26516023 -0.0020609819) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181523 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020678573 estimated relative force accuracy = 6.227291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.054566588 -3.8226435 -826.44014 504.50946 -1532.3027 124.8055 -1006.5699 109.61861 -88.152255 -815.63301 497.91212 -1512.2652 123.17345 -993.40723 108.18516 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 7.446313717947549371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 7.446313717947549371 z final -6.0107022865348245233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 7.446313717947549371 z final -6.0107022865348245233 6.0107022865348245233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 7.446313717947549371 z final -6.0107022865348245233 6.0107022865348245233 xy final -0.0027767476871681188305 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 7.446313717947549371 z final -6.0107022865348245233 6.0107022865348245233 xy final -0.0027767476871681188305 xz final -0.26522668681370548116 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4275047581203583746 8.4275047581203583746 y final -7.446313717947549371 7.446313717947549371 z final -6.0107022865348245233 6.0107022865348245233 xy final -0.0027767476871681188305 xz final -0.26522668681370548116 yz final -0.0020614984830139479986 remap Changing box ... triclinic box = (-8.4275048 -7.4444479 -6.0091962) to (8.4275048 7.4444479 6.0091962) with tilt (-0.0027760519 -0.26516023 -0.0020609819) triclinic box = (-8.4275048 -7.4463137 -6.0091962) to (8.4275048 7.4463137 6.0091962) with tilt (-0.0027760519 -0.26516023 -0.0020609819) triclinic box = (-8.4275048 -7.4463137 -6.0107023) to (8.4275048 7.4463137 6.0107023) with tilt (-0.0027760519 -0.26516023 -0.0020609819) triclinic box = (-8.4275048 -7.4463137 -6.0107023) to (8.4275048 7.4463137 6.0107023) with tilt (-0.0027767477 -0.26516023 -0.0020609819) triclinic box = (-8.4275048 -7.4463137 -6.0107023) to (8.4275048 7.4463137 6.0107023) with tilt (-0.0027767477 -0.26522669 -0.0020609819) triclinic box = (-8.4275048 -7.4463137 -6.0107023) to (8.4275048 7.4463137 6.0107023) with tilt (-0.0027767477 -0.26522669 -0.0020614985) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180289 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020692673 estimated relative force accuracy = 6.231537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.049158805 -3.8226367 -1569.3691 -237.52271 -2275.4747 124.82384 -1006.8248 109.63683 -88.152096 -1548.8469 -234.41668 -2245.719 123.19155 -993.65885 108.20313 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 7.4481794943739956238 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 7.4481794943739956238 z final -6.0122083507509440636 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 7.4481794943739956238 z final -6.0122083507509440636 6.0122083507509440636 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 7.4481794943739956238 z final -6.0122083507509440636 6.0122083507509440636 xy final -0.0027774434395327314909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 7.4481794943739956238 z final -6.0122083507509440636 6.0122083507509440636 xy final -0.0027774434395327314909 xz final -0.26529314301185474845 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4296163854714283303 8.4296163854714283303 y final -7.4481794943739956238 7.4481794943739956238 z final -6.0122083507509440636 6.0122083507509440636 xy final -0.0027774434395327314909 xz final -0.26529314301185474845 yz final -0.0020620150198425654664 remap Changing box ... triclinic box = (-8.4296164 -7.4463137 -6.0107023) to (8.4296164 7.4463137 6.0107023) with tilt (-0.0027767477 -0.26522669 -0.0020614985) triclinic box = (-8.4296164 -7.4481795 -6.0107023) to (8.4296164 7.4481795 6.0107023) with tilt (-0.0027767477 -0.26522669 -0.0020614985) triclinic box = (-8.4296164 -7.4481795 -6.0122084) to (8.4296164 7.4481795 6.0122084) with tilt (-0.0027767477 -0.26522669 -0.0020614985) triclinic box = (-8.4296164 -7.4481795 -6.0122084) to (8.4296164 7.4481795 6.0122084) with tilt (-0.0027774434 -0.26522669 -0.0020614985) triclinic box = (-8.4296164 -7.4481795 -6.0122084) to (8.4296164 7.4481795 6.0122084) with tilt (-0.0027774434 -0.26529314 -0.0020614985) triclinic box = (-8.4296164 -7.4481795 -6.0122084) to (8.4296164 7.4481795 6.0122084) with tilt (-0.0027774434 -0.26529314 -0.002062015) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28798694 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028621754 estimated relative force accuracy = 8.6193562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.043777394 -3.8226258 -2311.8608 -979.32098 -3018.1231 124.87009 -1007.0683 109.69243 -88.151846 -2281.6292 -966.51467 -2978.6559 123.2372 -993.89913 108.25801 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89742 ave 89742 max 89742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89742 Ave neighs/atom = 415.47222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 7.4500452708004418767 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 7.4500452708004418767 z final -6.013714414967063604 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 7.4500452708004418767 z final -6.013714414967063604 6.013714414967063604 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 7.4500452708004418767 z final -6.013714414967063604 6.013714414967063604 xy final -0.0027781391918973437176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 7.4500452708004418767 z final -6.013714414967063604 6.013714414967063604 xy final -0.0027781391918973437176 xz final -0.26535959921000401573 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.431728012822498286 8.431728012822498286 y final -7.4500452708004418767 7.4500452708004418767 z final -6.013714414967063604 6.013714414967063604 xy final -0.0027781391918973437176 xz final -0.26535959921000401573 yz final -0.0020625315566711833679 remap Changing box ... triclinic box = (-8.431728 -7.4481795 -6.0122084) to (8.431728 7.4481795 6.0122084) with tilt (-0.0027774434 -0.26529314 -0.002062015) triclinic box = (-8.431728 -7.4500453 -6.0122084) to (8.431728 7.4500453 6.0122084) with tilt (-0.0027774434 -0.26529314 -0.002062015) triclinic box = (-8.431728 -7.4500453 -6.0137144) to (8.431728 7.4500453 6.0137144) with tilt (-0.0027774434 -0.26529314 -0.002062015) triclinic box = (-8.431728 -7.4500453 -6.0137144) to (8.431728 7.4500453 6.0137144) with tilt (-0.0027781392 -0.26529314 -0.002062015) triclinic box = (-8.431728 -7.4500453 -6.0137144) to (8.431728 7.4500453 6.0137144) with tilt (-0.0027781392 -0.2653596 -0.002062015) triclinic box = (-8.431728 -7.4500453 -6.0137144) to (8.431728 7.4500453 6.0137144) with tilt (-0.0027781392 -0.2653596 -0.0020625316) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917782 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020720897 estimated relative force accuracy = 6.2400366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.038340493 -3.8226084 -3052.9173 -1719.4996 -3759.4164 124.91769 -1007.4286 109.73429 -88.151444 -3012.9952 -1697.0141 -3710.2555 123.28418 -994.25477 108.29932 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 7.4519110472268890177 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 7.4519110472268890177 z final -6.0152204791831840325 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 7.4519110472268890177 z final -6.0152204791831840325 6.0152204791831840325 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 7.4519110472268890177 z final -6.0152204791831840325 6.0152204791831840325 xy final -0.002778834944261956378 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 7.4519110472268890177 z final -6.0152204791831840325 6.0152204791831840325 xy final -0.002778834944261956378 xz final -0.26542605540815328302 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4338396401735682417 8.4338396401735682417 y final -7.4519110472268890177 7.4519110472268890177 z final -6.0152204791831840325 6.0152204791831840325 xy final -0.002778834944261956378 xz final -0.26542605540815328302 yz final -0.002063048093499801703 remap Changing box ... triclinic box = (-8.4338396 -7.4500453 -6.0137144) to (8.4338396 7.4500453 6.0137144) with tilt (-0.0027781392 -0.2653596 -0.0020625316) triclinic box = (-8.4338396 -7.451911 -6.0137144) to (8.4338396 7.451911 6.0137144) with tilt (-0.0027781392 -0.2653596 -0.0020625316) triclinic box = (-8.4338396 -7.451911 -6.0152205) to (8.4338396 7.451911 6.0152205) with tilt (-0.0027781392 -0.2653596 -0.0020625316) triclinic box = (-8.4338396 -7.451911 -6.0152205) to (8.4338396 7.451911 6.0152205) with tilt (-0.0027788349 -0.2653596 -0.0020625316) triclinic box = (-8.4338396 -7.451911 -6.0152205) to (8.4338396 7.451911 6.0152205) with tilt (-0.0027788349 -0.26542606 -0.0020625316) triclinic box = (-8.4338396 -7.451911 -6.0152205) to (8.4338396 7.451911 6.0152205) with tilt (-0.0027788349 -0.26542606 -0.0020630481) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176586 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020735021 estimated relative force accuracy = 6.2442901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.03293124 -3.8225869 -3793.5952 -2459.3921 -4500.2799 124.92876 -1007.7527 109.74444 -88.150948 -3743.9874 -2427.2313 -4441.431 123.2951 -994.57456 108.30934 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 7.4537768236533343824 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 7.4537768236533343824 z final -6.016726543399304461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 7.4537768236533343824 z final -6.016726543399304461 6.016726543399304461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 7.4537768236533343824 z final -6.016726543399304461 6.016726543399304461 xy final -0.0027795306966265686047 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 7.4537768236533343824 z final -6.016726543399304461 6.016726543399304461 xy final -0.0027795306966265686047 xz final -0.26549251160630255031 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4359512675246381974 8.4359512675246381974 y final -7.4537768236533343824 7.4537768236533343824 z final -6.016726543399304461 6.016726543399304461 xy final -0.0027795306966265686047 xz final -0.26549251160630255031 yz final -0.0020635646303284191708 remap Changing box ... triclinic box = (-8.4359513 -7.451911 -6.0152205) to (8.4359513 7.451911 6.0152205) with tilt (-0.0027788349 -0.26542606 -0.0020630481) triclinic box = (-8.4359513 -7.4537768 -6.0152205) to (8.4359513 7.4537768 6.0152205) with tilt (-0.0027788349 -0.26542606 -0.0020630481) triclinic box = (-8.4359513 -7.4537768 -6.0167265) to (8.4359513 7.4537768 6.0167265) with tilt (-0.0027788349 -0.26542606 -0.0020630481) triclinic box = (-8.4359513 -7.4537768 -6.0167265) to (8.4359513 7.4537768 6.0167265) with tilt (-0.0027795307 -0.26542606 -0.0020630481) triclinic box = (-8.4359513 -7.4537768 -6.0167265) to (8.4359513 7.4537768 6.0167265) with tilt (-0.0027795307 -0.26549251 -0.0020630481) triclinic box = (-8.4359513 -7.4537768 -6.0167265) to (8.4359513 7.4537768 6.0167265) with tilt (-0.0027795307 -0.26549251 -0.0020635646) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175352 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020749154 estimated relative force accuracy = 6.2485462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.027521696 -3.8225607 -4533.5336 -3198.4863 -5240.4709 124.98977 -1007.9791 109.78471 -88.150344 -4474.2498 -3156.6605 -5171.9426 123.35531 -994.79798 108.34909 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 7.4556426000797806353 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 7.4556426000797806353 z final -6.0182326076154240013 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 7.4556426000797806353 z final -6.0182326076154240013 6.0182326076154240013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 7.4556426000797806353 z final -6.0182326076154240013 6.0182326076154240013 xy final -0.0027802264489911808314 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 7.4556426000797806353 z final -6.0182326076154240013 6.0182326076154240013 xy final -0.0027802264489911808314 xz final -0.26555896780445176208 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4380628948757081531 8.4380628948757081531 y final -7.4556426000797806353 7.4556426000797806353 z final -6.0182326076154240013 6.0182326076154240013 xy final -0.0027802264489911808314 xz final -0.26555896780445176208 yz final -0.0020640811671570370722 remap Changing box ... triclinic box = (-8.4380629 -7.4537768 -6.0167265) to (8.4380629 7.4537768 6.0167265) with tilt (-0.0027795307 -0.26549251 -0.0020635646) triclinic box = (-8.4380629 -7.4556426 -6.0167265) to (8.4380629 7.4556426 6.0167265) with tilt (-0.0027795307 -0.26549251 -0.0020635646) triclinic box = (-8.4380629 -7.4556426 -6.0182326) to (8.4380629 7.4556426 6.0182326) with tilt (-0.0027795307 -0.26549251 -0.0020635646) triclinic box = (-8.4380629 -7.4556426 -6.0182326) to (8.4380629 7.4556426 6.0182326) with tilt (-0.0027802264 -0.26549251 -0.0020635646) triclinic box = (-8.4380629 -7.4556426 -6.0182326) to (8.4380629 7.4556426 6.0182326) with tilt (-0.0027802264 -0.26555897 -0.0020635646) triclinic box = (-8.4380629 -7.4556426 -6.0182326) to (8.4380629 7.4556426 6.0182326) with tilt (-0.0027802264 -0.26555897 -0.0020640812) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174119 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020763296 estimated relative force accuracy = 6.2528048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.022111306 -3.8225299 -5272.8091 -3936.8627 -5979.917 125.02673 -1008.28 109.84021 -88.149634 -5203.8579 -3885.3814 -5901.7193 123.39179 -995.09501 108.40386 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 7.4575083765062268881 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 7.4575083765062268881 z final -6.0197386718315435417 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 7.4575083765062268881 z final -6.0197386718315435417 6.0197386718315435417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 7.4575083765062268881 z final -6.0197386718315435417 6.0197386718315435417 xy final -0.0027809222013557934917 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 7.4575083765062268881 z final -6.0197386718315435417 6.0197386718315435417 xy final -0.0027809222013557934917 xz final -0.26562542400260102937 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4401745222267781088 8.4401745222267781088 y final -7.4575083765062268881 7.4575083765062268881 z final -6.0197386718315435417 6.0197386718315435417 xy final -0.0027809222013557934917 xz final -0.26562542400260102937 yz final -0.0020645977039856549737 remap Changing box ... triclinic box = (-8.4401745 -7.4556426 -6.0182326) to (8.4401745 7.4556426 6.0182326) with tilt (-0.0027802264 -0.26555897 -0.0020640812) triclinic box = (-8.4401745 -7.4575084 -6.0182326) to (8.4401745 7.4575084 6.0182326) with tilt (-0.0027802264 -0.26555897 -0.0020640812) triclinic box = (-8.4401745 -7.4575084 -6.0197387) to (8.4401745 7.4575084 6.0197387) with tilt (-0.0027802264 -0.26555897 -0.0020640812) triclinic box = (-8.4401745 -7.4575084 -6.0197387) to (8.4401745 7.4575084 6.0197387) with tilt (-0.0027809222 -0.26555897 -0.0020640812) triclinic box = (-8.4401745 -7.4575084 -6.0197387) to (8.4401745 7.4575084 6.0197387) with tilt (-0.0027809222 -0.26562542 -0.0020640812) triclinic box = (-8.4401745 -7.4575084 -6.0197387) to (8.4401745 7.4575084 6.0197387) with tilt (-0.0027809222 -0.26562542 -0.0020645977) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172885 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020777445 estimated relative force accuracy = 6.2570659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.016698635 -3.8224923 -6010.7881 -4674.2809 -6717.6183 125.04298 -1009.2374 109.84487 -88.148767 -5932.1866 -4613.1566 -6629.7738 123.40782 -996.0399 108.40845 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89388 ave 89388 max 89388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89388 Ave neighs/atom = 413.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 7.4593741529326740292 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 7.4593741529326740292 z final -6.0212447360476639702 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 7.4593741529326740292 z final -6.0212447360476639702 6.0212447360476639702 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 7.4593741529326740292 z final -6.0212447360476639702 6.0212447360476639702 xy final -0.0027816179537204061521 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 7.4593741529326740292 z final -6.0212447360476639702 6.0212447360476639702 xy final -0.0027816179537204061521 xz final -0.26569188020075029666 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4422861495778480645 8.4422861495778480645 y final -7.4593741529326740292 7.4593741529326740292 z final -6.0212447360476639702 6.0212447360476639702 xy final -0.0027816179537204061521 xz final -0.26569188020075029666 yz final -0.0020651142408142728751 remap Changing box ... triclinic box = (-8.4422861 -7.4575084 -6.0197387) to (8.4422861 7.4575084 6.0197387) with tilt (-0.0027809222 -0.26562542 -0.0020645977) triclinic box = (-8.4422861 -7.4593742 -6.0197387) to (8.4422861 7.4593742 6.0197387) with tilt (-0.0027809222 -0.26562542 -0.0020645977) triclinic box = (-8.4422861 -7.4593742 -6.0212447) to (8.4422861 7.4593742 6.0212447) with tilt (-0.0027809222 -0.26562542 -0.0020645977) triclinic box = (-8.4422861 -7.4593742 -6.0212447) to (8.4422861 7.4593742 6.0212447) with tilt (-0.002781618 -0.26562542 -0.0020645977) triclinic box = (-8.4422861 -7.4593742 -6.0212447) to (8.4422861 7.4593742 6.0212447) with tilt (-0.002781618 -0.26569188 -0.0020645977) triclinic box = (-8.4422861 -7.4593742 -6.0212447) to (8.4422861 7.4593742 6.0212447) with tilt (-0.002781618 -0.26569188 -0.0020651142) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171651 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020791603 estimated relative force accuracy = 6.2613295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.011287836 -3.8224502 -6748.4664 -5410.9384 -7455.3422 125.13833 -1009.6036 109.82522 -88.147797 -6660.2185 -5340.181 -7357.8507 123.50193 -996.40124 108.38906 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89298 ave 89298 max 89298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89298 Ave neighs/atom = 413.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 7.461239929359120282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 7.461239929359120282 z final -6.0227508002637843987 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 7.461239929359120282 z final -6.0227508002637843987 6.0227508002637843987 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 7.461239929359120282 z final -6.0227508002637843987 6.0227508002637843987 xy final -0.0027823137060850183788 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 7.461239929359120282 z final -6.0227508002637843987 6.0227508002637843987 xy final -0.0027823137060850183788 xz final -0.26575833639889956395 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4443977769289180202 8.4443977769289180202 y final -7.461239929359120282 7.461239929359120282 z final -6.0227508002637843987 6.0227508002637843987 xy final -0.0027823137060850183788 xz final -0.26575833639889956395 yz final -0.0020656307776428907766 remap Changing box ... triclinic box = (-8.4443978 -7.4593742 -6.0212447) to (8.4443978 7.4593742 6.0212447) with tilt (-0.002781618 -0.26569188 -0.0020651142) triclinic box = (-8.4443978 -7.4612399 -6.0212447) to (8.4443978 7.4612399 6.0212447) with tilt (-0.002781618 -0.26569188 -0.0020651142) triclinic box = (-8.4443978 -7.4612399 -6.0227508) to (8.4443978 7.4612399 6.0227508) with tilt (-0.002781618 -0.26569188 -0.0020651142) triclinic box = (-8.4443978 -7.4612399 -6.0227508) to (8.4443978 7.4612399 6.0227508) with tilt (-0.0027823137 -0.26569188 -0.0020651142) triclinic box = (-8.4443978 -7.4612399 -6.0227508) to (8.4443978 7.4612399 6.0227508) with tilt (-0.0027823137 -0.26575834 -0.0020651142) triclinic box = (-8.4443978 -7.4612399 -6.0227508) to (8.4443978 7.4612399 6.0227508) with tilt (-0.0027823137 -0.26575834 -0.0020656308) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28789467 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028765843 estimated relative force accuracy = 8.6627481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.0059038194 -3.8224048 -7485.7703 -6147.4487 -8192.7654 125.13842 -1009.9546 109.93924 -88.146748 -7387.8809 -6067.0601 -8085.6308 123.50202 -996.74768 108.5016 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89262 ave 89262 max 89262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89262 Ave neighs/atom = 413.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 7.4631057057855665349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 7.4631057057855665349 z final -6.024256864479903939 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 7.4631057057855665349 z final -6.024256864479903939 6.024256864479903939 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 7.4631057057855665349 z final -6.024256864479903939 6.024256864479903939 xy final -0.0027830094584496306055 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 7.4631057057855665349 z final -6.024256864479903939 6.024256864479903939 xy final -0.0027830094584496306055 xz final -0.26582479259704883123 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4465094042799879759 8.4465094042799879759 y final -7.4631057057855665349 7.4631057057855665349 z final -6.024256864479903939 6.024256864479903939 xy final -0.0027830094584496306055 xz final -0.26582479259704883123 yz final -0.002066147314471508678 remap Changing box ... triclinic box = (-8.4465094 -7.4612399 -6.0227508) to (8.4465094 7.4612399 6.0227508) with tilt (-0.0027823137 -0.26575834 -0.0020656308) triclinic box = (-8.4465094 -7.4631057 -6.0227508) to (8.4465094 7.4631057 6.0227508) with tilt (-0.0027823137 -0.26575834 -0.0020656308) triclinic box = (-8.4465094 -7.4631057 -6.0242569) to (8.4465094 7.4631057 6.0242569) with tilt (-0.0027823137 -0.26575834 -0.0020656308) triclinic box = (-8.4465094 -7.4631057 -6.0242569) to (8.4465094 7.4631057 6.0242569) with tilt (-0.0027830095 -0.26575834 -0.0020656308) triclinic box = (-8.4465094 -7.4631057 -6.0242569) to (8.4465094 7.4631057 6.0242569) with tilt (-0.0027830095 -0.26582479 -0.0020656308) triclinic box = (-8.4465094 -7.4631057 -6.0242569) to (8.4465094 7.4631057 6.0242569) with tilt (-0.0027830095 -0.26582479 -0.0020661473) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169184 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020819944 estimated relative force accuracy = 6.2698643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.00063371594 -3.8223542 -8221.7534 -6882.496 -8929.0712 125.16947 -1010.1851 109.96136 -88.145583 -8114.2397 -6792.4954 -8812.3081 123.53267 -996.97522 108.52342 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89190 ave 89190 max 89190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89190 Ave neighs/atom = 412.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 7.4649714822120136759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 7.4649714822120136759 z final -6.0257629286960243675 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 7.4649714822120136759 z final -6.0257629286960243675 6.0257629286960243675 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 7.4649714822120136759 z final -6.0257629286960243675 6.0257629286960243675 xy final -0.0027837052108142432659 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 7.4649714822120136759 z final -6.0257629286960243675 6.0257629286960243675 xy final -0.0027837052108142432659 xz final -0.26589124879519809852 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4486210316310579316 8.4486210316310579316 y final -7.4649714822120136759 7.4649714822120136759 z final -6.0257629286960243675 6.0257629286960243675 xy final -0.0027837052108142432659 xz final -0.26589124879519809852 yz final -0.0020666638513001265795 remap Changing box ... triclinic box = (-8.448621 -7.4631057 -6.0242569) to (8.448621 7.4631057 6.0242569) with tilt (-0.0027830095 -0.26582479 -0.0020661473) triclinic box = (-8.448621 -7.4649715 -6.0242569) to (8.448621 7.4649715 6.0242569) with tilt (-0.0027830095 -0.26582479 -0.0020661473) triclinic box = (-8.448621 -7.4649715 -6.0257629) to (8.448621 7.4649715 6.0257629) with tilt (-0.0027830095 -0.26582479 -0.0020661473) triclinic box = (-8.448621 -7.4649715 -6.0257629) to (8.448621 7.4649715 6.0257629) with tilt (-0.0027837052 -0.26582479 -0.0020661473) triclinic box = (-8.448621 -7.4649715 -6.0257629) to (8.448621 7.4649715 6.0257629) with tilt (-0.0027837052 -0.26589125 -0.0020661473) triclinic box = (-8.448621 -7.4649715 -6.0257629) to (8.448621 7.4649715 6.0257629) with tilt (-0.0027837052 -0.26589125 -0.0020666639) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916795 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020834127 estimated relative force accuracy = 6.2741354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.0049489476 -3.8222983 -8957.2325 -7617.127 -9664.7246 125.16793 -1010.4649 109.98024 -88.144292 -8840.1011 -7517.5199 -9538.3416 123.53114 -997.25128 108.54206 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 7.4668372586384590406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 7.4668372586384590406 z final -6.0272689929121439079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 7.4668372586384590406 z final -6.0272689929121439079 6.0272689929121439079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 7.4668372586384590406 z final -6.0272689929121439079 6.0272689929121439079 xy final -0.0027844009631788550589 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 7.4668372586384590406 z final -6.0272689929121439079 6.0272689929121439079 xy final -0.0027844009631788550589 xz final -0.26595770499334736581 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4507326589821278873 8.4507326589821278873 y final -7.4668372586384590406 7.4668372586384590406 z final -6.0272689929121439079 6.0272689929121439079 xy final -0.0027844009631788550589 xz final -0.26595770499334736581 yz final -0.002067180388128744481 remap Changing box ... triclinic box = (-8.4507327 -7.4649715 -6.0257629) to (8.4507327 7.4649715 6.0257629) with tilt (-0.0027837052 -0.26589125 -0.0020666639) triclinic box = (-8.4507327 -7.4668373 -6.0257629) to (8.4507327 7.4668373 6.0257629) with tilt (-0.0027837052 -0.26589125 -0.0020666639) triclinic box = (-8.4507327 -7.4668373 -6.027269) to (8.4507327 7.4668373 6.027269) with tilt (-0.0027837052 -0.26589125 -0.0020666639) triclinic box = (-8.4507327 -7.4668373 -6.027269) to (8.4507327 7.4668373 6.027269) with tilt (-0.002784401 -0.26589125 -0.0020666639) triclinic box = (-8.4507327 -7.4668373 -6.027269) to (8.4507327 7.4668373 6.027269) with tilt (-0.002784401 -0.2659577 -0.0020666639) triclinic box = (-8.4507327 -7.4668373 -6.027269) to (8.4507327 7.4668373 6.027269) with tilt (-0.002784401 -0.2659577 -0.0020671804) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166717 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020848318 estimated relative force accuracy = 6.2784091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.010361973 -3.8222375 -9691.8982 -8351.0711 -10399.678 125.24872 -1010.6221 110.03589 -88.142892 -9565.1598 -8241.8663 -10263.684 123.61087 -997.40648 108.59698 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 7.4687030350649061816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 7.4687030350649061816 z final -6.0287750571282643364 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 7.4687030350649061816 z final -6.0287750571282643364 6.0287750571282643364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 7.4687030350649061816 z final -6.0287750571282643364 6.0287750571282643364 xy final -0.0027850967155434677193 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 7.4687030350649061816 z final -6.0287750571282643364 6.0287750571282643364 xy final -0.0027850967155434677193 xz final -0.26602416119149663309 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.452844286333197843 8.452844286333197843 y final -7.4687030350649061816 7.4687030350649061816 z final -6.0287750571282643364 6.0287750571282643364 xy final -0.0027850967155434677193 xz final -0.26602416119149663309 yz final -0.0020676969249573623824 remap Changing box ... triclinic box = (-8.4528443 -7.4668373 -6.027269) to (8.4528443 7.4668373 6.027269) with tilt (-0.002784401 -0.2659577 -0.0020671804) triclinic box = (-8.4528443 -7.468703 -6.027269) to (8.4528443 7.468703 6.027269) with tilt (-0.002784401 -0.2659577 -0.0020671804) triclinic box = (-8.4528443 -7.468703 -6.0287751) to (8.4528443 7.468703 6.0287751) with tilt (-0.002784401 -0.2659577 -0.0020671804) triclinic box = (-8.4528443 -7.468703 -6.0287751) to (8.4528443 7.468703 6.0287751) with tilt (-0.0027850967 -0.2659577 -0.0020671804) triclinic box = (-8.4528443 -7.468703 -6.0287751) to (8.4528443 7.468703 6.0287751) with tilt (-0.0027850967 -0.26602416 -0.0020671804) triclinic box = (-8.4528443 -7.468703 -6.0287751) to (8.4528443 7.468703 6.0287751) with tilt (-0.0027850967 -0.26602416 -0.0020676969) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165483 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020862518 estimated relative force accuracy = 6.2826852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.015775018 -3.8221728 -10426.023 -9084.3008 -11133.985 125.28521 -1010.8977 110.07204 -88.141398 -10289.685 -8965.5078 -10988.389 123.64688 -997.67847 108.63265 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89118 ave 89118 max 89118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89118 Ave neighs/atom = 412.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 7.4705688114913515463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 7.4705688114913515463 z final -6.0302811213443829885 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 7.4705688114913515463 z final -6.0302811213443829885 6.0302811213443829885 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 7.4705688114913515463 z final -6.0302811213443829885 6.0302811213443829885 xy final -0.002785792467908079946 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 7.4705688114913515463 z final -6.0302811213443829885 6.0302811213443829885 xy final -0.002785792467908079946 xz final -0.26609061738964584487 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4549559136842677987 8.4549559136842677987 y final -7.4705688114913515463 7.4705688114913515463 z final -6.0302811213443829885 6.0302811213443829885 xy final -0.002785792467908079946 xz final -0.26609061738964584487 yz final -0.0020682134617859798502 remap Changing box ... triclinic box = (-8.4549559 -7.468703 -6.0287751) to (8.4549559 7.468703 6.0287751) with tilt (-0.0027850967 -0.26602416 -0.0020676969) triclinic box = (-8.4549559 -7.4705688 -6.0287751) to (8.4549559 7.4705688 6.0287751) with tilt (-0.0027850967 -0.26602416 -0.0020676969) triclinic box = (-8.4549559 -7.4705688 -6.0302811) to (8.4549559 7.4705688 6.0302811) with tilt (-0.0027850967 -0.26602416 -0.0020676969) triclinic box = (-8.4549559 -7.4705688 -6.0302811) to (8.4549559 7.4705688 6.0302811) with tilt (-0.0027857925 -0.26602416 -0.0020676969) triclinic box = (-8.4549559 -7.4705688 -6.0302811) to (8.4549559 7.4705688 6.0302811) with tilt (-0.0027857925 -0.26609062 -0.0020676969) triclinic box = (-8.4549559 -7.4705688 -6.0302811) to (8.4549559 7.4705688 6.0302811) with tilt (-0.0027857925 -0.26609062 -0.0020682135) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916425 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020876726 estimated relative force accuracy = 6.2869639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.021189578 -3.8221023 -11159.394 -9816.4775 -11867.412 125.2322 -1011.1392 109.88882 -88.139774 -11013.465 -9688.11 -11712.225 123.59457 -997.91679 108.45184 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89100 ave 89100 max 89100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89100 Ave neighs/atom = 412.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 7.4724345879177986873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 7.4724345879177986873 z final -6.031787185560503417 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 7.4724345879177986873 z final -6.031787185560503417 6.031787185560503417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 7.4724345879177986873 z final -6.031787185560503417 6.031787185560503417 xy final -0.0027864882202726926064 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 7.4724345879177986873 z final -6.031787185560503417 6.031787185560503417 xy final -0.0027864882202726926064 xz final -0.26615707358779511216 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4570675410353377544 8.4570675410353377544 y final -7.4724345879177986873 7.4724345879177986873 z final -6.031787185560503417 6.031787185560503417 xy final -0.0027864882202726926064 xz final -0.26615707358779511216 yz final -0.0020687299986145981853 remap Changing box ... triclinic box = (-8.4570675 -7.4705688 -6.0302811) to (8.4570675 7.4705688 6.0302811) with tilt (-0.0027857925 -0.26609062 -0.0020682135) triclinic box = (-8.4570675 -7.4724346 -6.0302811) to (8.4570675 7.4724346 6.0302811) with tilt (-0.0027857925 -0.26609062 -0.0020682135) triclinic box = (-8.4570675 -7.4724346 -6.0317872) to (8.4570675 7.4724346 6.0317872) with tilt (-0.0027857925 -0.26609062 -0.0020682135) triclinic box = (-8.4570675 -7.4724346 -6.0317872) to (8.4570675 7.4724346 6.0317872) with tilt (-0.0027864882 -0.26609062 -0.0020682135) triclinic box = (-8.4570675 -7.4724346 -6.0317872) to (8.4570675 7.4724346 6.0317872) with tilt (-0.0027864882 -0.26615707 -0.0020682135) triclinic box = (-8.4570675 -7.4724346 -6.0317872) to (8.4570675 7.4724346 6.0317872) with tilt (-0.0027864882 -0.26615707 -0.00206873) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163017 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020890942 estimated relative force accuracy = 6.2912451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.026602922 -3.8220262 -11891.818 -10547.585 -12600.001 125.12366 -1011.374 110.11792 -88.138019 -11736.312 -10409.657 -12435.234 123.48745 -998.14849 108.67794 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89028 ave 89028 max 89028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89028 Ave neighs/atom = 412.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 7.4743003643442449402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 7.4743003643442449402 z final -6.0332932497766238455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 7.4743003643442449402 z final -6.0332932497766238455 6.0332932497766238455 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 7.4743003643442449402 z final -6.0332932497766238455 6.0332932497766238455 xy final -0.0027871839726373052668 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 7.4743003643442449402 z final -6.0332932497766238455 6.0332932497766238455 xy final -0.0027871839726373052668 xz final -0.26622352978594443496 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.45917916838640771 8.45917916838640771 y final -7.4743003643442449402 7.4743003643442449402 z final -6.0332932497766238455 6.0332932497766238455 xy final -0.0027871839726373052668 xz final -0.26622352978594443496 yz final -0.0020692465354432160868 remap Changing box ... triclinic box = (-8.4591792 -7.4724346 -6.0317872) to (8.4591792 7.4724346 6.0317872) with tilt (-0.0027864882 -0.26615707 -0.00206873) triclinic box = (-8.4591792 -7.4743004 -6.0317872) to (8.4591792 7.4743004 6.0317872) with tilt (-0.0027864882 -0.26615707 -0.00206873) triclinic box = (-8.4591792 -7.4743004 -6.0332932) to (8.4591792 7.4743004 6.0332932) with tilt (-0.0027864882 -0.26615707 -0.00206873) triclinic box = (-8.4591792 -7.4743004 -6.0332932) to (8.4591792 7.4743004 6.0332932) with tilt (-0.002787184 -0.26615707 -0.00206873) triclinic box = (-8.4591792 -7.4743004 -6.0332932) to (8.4591792 7.4743004 6.0332932) with tilt (-0.002787184 -0.26622353 -0.00206873) triclinic box = (-8.4591792 -7.4743004 -6.0332932) to (8.4591792 7.4743004 6.0332932) with tilt (-0.002787184 -0.26622353 -0.0020692465) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161784 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020905167 estimated relative force accuracy = 6.2955289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.032017092 -3.8219459 -12623.58 -11278.252 -13332.022 125.40995 -1011.7494 110.17266 -88.136166 -12458.505 -11130.77 -13157.683 123.77 -998.519 108.73196 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88902 ave 88902 max 88902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88902 Ave neighs/atom = 411.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 7.4761661407706903049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 7.4761661407706903049 z final -6.0347993139927433859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 7.4761661407706903049 z final -6.0347993139927433859 6.0347993139927433859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 7.4761661407706903049 z final -6.0347993139927433859 6.0347993139927433859 xy final -0.0027878797250019170598 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 7.4761661407706903049 z final -6.0347993139927433859 6.0347993139927433859 xy final -0.0027878797250019170598 xz final -0.26628998598409364673 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4612907957374776657 8.4612907957374776657 y final -7.4761661407706903049 7.4761661407706903049 z final -6.0347993139927433859 6.0347993139927433859 xy final -0.0027878797250019170598 xz final -0.26628998598409364673 yz final -0.0020697630722718335546 remap Changing box ... triclinic box = (-8.4612908 -7.4743004 -6.0332932) to (8.4612908 7.4743004 6.0332932) with tilt (-0.002787184 -0.26622353 -0.0020692465) triclinic box = (-8.4612908 -7.4761661 -6.0332932) to (8.4612908 7.4761661 6.0332932) with tilt (-0.002787184 -0.26622353 -0.0020692465) triclinic box = (-8.4612908 -7.4761661 -6.0347993) to (8.4612908 7.4761661 6.0347993) with tilt (-0.002787184 -0.26622353 -0.0020692465) triclinic box = (-8.4612908 -7.4761661 -6.0347993) to (8.4612908 7.4761661 6.0347993) with tilt (-0.0027878797 -0.26622353 -0.0020692465) triclinic box = (-8.4612908 -7.4761661 -6.0347993) to (8.4612908 7.4761661 6.0347993) with tilt (-0.0027878797 -0.26628999 -0.0020692465) triclinic box = (-8.4612908 -7.4761661 -6.0347993) to (8.4612908 7.4761661 6.0347993) with tilt (-0.0027878797 -0.26628999 -0.0020697631) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160551 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000209194 estimated relative force accuracy = 6.2998151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.037431067 -3.8218605 -13354.703 -12008.023 -14063.116 125.42923 -1011.8911 110.21855 -88.134197 -13180.067 -11850.997 -13879.216 123.78903 -998.6589 108.77725 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 7.4780319171971374459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 7.4780319171971374459 z final -6.0363053782088638144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 7.4780319171971374459 z final -6.0363053782088638144 6.0363053782088638144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 7.4780319171971374459 z final -6.0363053782088638144 6.0363053782088638144 xy final -0.0027885754773665297201 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 7.4780319171971374459 z final -6.0363053782088638144 6.0363053782088638144 xy final -0.0027885754773665297201 xz final -0.26635644218224291402 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4634024230885476214 8.4634024230885476214 y final -7.4780319171971374459 7.4780319171971374459 z final -6.0363053782088638144 6.0363053782088638144 xy final -0.0027885754773665297201 xz final -0.26635644218224291402 yz final -0.0020702796091004518897 remap Changing box ... triclinic box = (-8.4634024 -7.4761661 -6.0347993) to (8.4634024 7.4761661 6.0347993) with tilt (-0.0027878797 -0.26628999 -0.0020697631) triclinic box = (-8.4634024 -7.4780319 -6.0347993) to (8.4634024 7.4780319 6.0347993) with tilt (-0.0027878797 -0.26628999 -0.0020697631) triclinic box = (-8.4634024 -7.4780319 -6.0363054) to (8.4634024 7.4780319 6.0363054) with tilt (-0.0027878797 -0.26628999 -0.0020697631) triclinic box = (-8.4634024 -7.4780319 -6.0363054) to (8.4634024 7.4780319 6.0363054) with tilt (-0.0027885755 -0.26628999 -0.0020697631) triclinic box = (-8.4634024 -7.4780319 -6.0363054) to (8.4634024 7.4780319 6.0363054) with tilt (-0.0027885755 -0.26635644 -0.0020697631) triclinic box = (-8.4634024 -7.4780319 -6.0363054) to (8.4634024 7.4780319 6.0363054) with tilt (-0.0027885755 -0.26635644 -0.0020702796) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159318 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020933641 estimated relative force accuracy = 6.3041038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.042846999 -3.8217701 -14084.88 -12737.273 -14793.66 125.22604 -1012.2442 110.20579 -88.132114 -13900.696 -12570.711 -14600.207 123.58849 -999.00737 108.76466 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88776 ave 88776 max 88776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88776 Ave neighs/atom = 411 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 7.4798976936235845869 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 7.4798976936235845869 z final -6.0378114424249842429 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 7.4798976936235845869 z final -6.0378114424249842429 6.0378114424249842429 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 7.4798976936235845869 z final -6.0378114424249842429 6.0378114424249842429 xy final -0.0027892712297311423805 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 7.4798976936235845869 z final -6.0378114424249842429 6.0378114424249842429 xy final -0.0027892712297311423805 xz final -0.26642289838039223682 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4655140504396193535 8.4655140504396193535 y final -7.4798976936235845869 7.4798976936235845869 z final -6.0378114424249842429 6.0378114424249842429 xy final -0.0027892712297311423805 xz final -0.26642289838039223682 yz final -0.0020707961459290697911 remap Changing box ... triclinic box = (-8.4655141 -7.4780319 -6.0363054) to (8.4655141 7.4780319 6.0363054) with tilt (-0.0027885755 -0.26635644 -0.0020702796) triclinic box = (-8.4655141 -7.4798977 -6.0363054) to (8.4655141 7.4798977 6.0363054) with tilt (-0.0027885755 -0.26635644 -0.0020702796) triclinic box = (-8.4655141 -7.4798977 -6.0378114) to (8.4655141 7.4798977 6.0378114) with tilt (-0.0027885755 -0.26635644 -0.0020702796) triclinic box = (-8.4655141 -7.4798977 -6.0378114) to (8.4655141 7.4798977 6.0378114) with tilt (-0.0027892712 -0.26635644 -0.0020702796) triclinic box = (-8.4655141 -7.4798977 -6.0378114) to (8.4655141 7.4798977 6.0378114) with tilt (-0.0027892712 -0.2664229 -0.0020702796) triclinic box = (-8.4655141 -7.4798977 -6.0378114) to (8.4655141 7.4798977 6.0378114) with tilt (-0.0027892712 -0.2664229 -0.0020707961) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158085 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020947891 estimated relative force accuracy = 6.3083951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.048262153 -3.8216751 -14814.427 -13465.767 -15523.536 125.50549 -1012.56 110.27993 -88.129923 -14620.703 -13289.679 -15320.539 123.86429 -999.31906 108.83783 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88668 ave 88668 max 88668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88668 Ave neighs/atom = 410.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 7.4817634700500299516 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 7.4817634700500299516 z final -6.0393175066411037832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 7.4817634700500299516 z final -6.0393175066411037832 6.0393175066411037832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 7.4817634700500299516 z final -6.0393175066411037832 6.0393175066411037832 xy final -0.0027899669820957546072 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 7.4817634700500299516 z final -6.0393175066411037832 6.0393175066411037832 xy final -0.0027899669820957546072 xz final -0.26648935457854144859 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4676256777906875328 8.4676256777906875328 y final -7.4817634700500299516 7.4817634700500299516 z final -6.0393175066411037832 6.0393175066411037832 xy final -0.0027899669820957546072 xz final -0.26648935457854144859 yz final -0.0020713126827576872589 remap Changing box ... triclinic box = (-8.4676257 -7.4798977 -6.0378114) to (8.4676257 7.4798977 6.0378114) with tilt (-0.0027892712 -0.2664229 -0.0020707961) triclinic box = (-8.4676257 -7.4817635 -6.0378114) to (8.4676257 7.4817635 6.0378114) with tilt (-0.0027892712 -0.2664229 -0.0020707961) triclinic box = (-8.4676257 -7.4817635 -6.0393175) to (8.4676257 7.4817635 6.0393175) with tilt (-0.0027892712 -0.2664229 -0.0020707961) triclinic box = (-8.4676257 -7.4817635 -6.0393175) to (8.4676257 7.4817635 6.0393175) with tilt (-0.002789967 -0.2664229 -0.0020707961) triclinic box = (-8.4676257 -7.4817635 -6.0393175) to (8.4676257 7.4817635 6.0393175) with tilt (-0.002789967 -0.26648935 -0.0020707961) triclinic box = (-8.4676257 -7.4817635 -6.0393175) to (8.4676257 7.4817635 6.0393175) with tilt (-0.002789967 -0.26648935 -0.0020713127) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156852 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020962149 estimated relative force accuracy = 6.3126889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.053678204 -3.8215765 -15543.483 -14193.978 -16252.76 125.54067 -1012.8432 110.31297 -88.127648 -15340.225 -14008.367 -16040.227 123.89901 -999.5985 108.87044 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88632 ave 88632 max 88632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88632 Ave neighs/atom = 410.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 7.4836292464764770926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 7.4836292464764770926 z final -6.0408235708572242117 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 7.4836292464764770926 z final -6.0408235708572242117 6.0408235708572242117 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 7.4836292464764770926 z final -6.0408235708572242117 6.0408235708572242117 xy final -0.0027906627344603672676 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 7.4836292464764770926 z final -6.0408235708572242117 6.0408235708572242117 xy final -0.0027906627344603672676 xz final -0.26655581077669071588 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4697373051417574885 8.4697373051417574885 y final -7.4836292464764770926 7.4836292464764770926 z final -6.0408235708572242117 6.0408235708572242117 xy final -0.0027906627344603672676 xz final -0.26655581077669071588 yz final -0.0020718292195863055941 remap Changing box ... triclinic box = (-8.4697373 -7.4817635 -6.0393175) to (8.4697373 7.4817635 6.0393175) with tilt (-0.002789967 -0.26648935 -0.0020713127) triclinic box = (-8.4697373 -7.4836292 -6.0393175) to (8.4697373 7.4836292 6.0393175) with tilt (-0.002789967 -0.26648935 -0.0020713127) triclinic box = (-8.4697373 -7.4836292 -6.0408236) to (8.4697373 7.4836292 6.0408236) with tilt (-0.002789967 -0.26648935 -0.0020713127) triclinic box = (-8.4697373 -7.4836292 -6.0408236) to (8.4697373 7.4836292 6.0408236) with tilt (-0.0027906627 -0.26648935 -0.0020713127) triclinic box = (-8.4697373 -7.4836292 -6.0408236) to (8.4697373 7.4836292 6.0408236) with tilt (-0.0027906627 -0.26655581 -0.0020713127) triclinic box = (-8.4697373 -7.4836292 -6.0408236) to (8.4697373 7.4836292 6.0408236) with tilt (-0.0027906627 -0.26655581 -0.0020718292) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155619 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020976415 estimated relative force accuracy = 6.3169852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.059094347 -3.8214724 -16271.746 -14921.372 -16981.203 125.58473 -1013.1915 110.35785 -88.125248 -16058.964 -14726.249 -16759.144 123.94249 -999.94231 108.91473 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88632 ave 88632 max 88632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88632 Ave neighs/atom = 410.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 7.4854950229029224573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 7.4854950229029224573 z final -6.0423296350733428639 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 7.4854950229029224573 z final -6.0423296350733428639 6.0423296350733428639 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 7.4854950229029224573 z final -6.0423296350733428639 6.0423296350733428639 xy final -0.0027913584868249790606 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 7.4854950229029224573 z final -6.0423296350733428639 6.0423296350733428639 xy final -0.0027913584868249790606 xz final -0.26662226697483992766 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4718489324928274442 8.4718489324928274442 y final -7.4854950229029224573 7.4854950229029224573 z final -6.0423296350733428639 6.0423296350733428639 xy final -0.0027913584868249790606 xz final -0.26662226697483992766 yz final -0.0020723457564149230618 remap Changing box ... triclinic box = (-8.4718489 -7.4836292 -6.0408236) to (8.4718489 7.4836292 6.0408236) with tilt (-0.0027906627 -0.26655581 -0.0020718292) triclinic box = (-8.4718489 -7.485495 -6.0408236) to (8.4718489 7.485495 6.0408236) with tilt (-0.0027906627 -0.26655581 -0.0020718292) triclinic box = (-8.4718489 -7.485495 -6.0423296) to (8.4718489 7.485495 6.0423296) with tilt (-0.0027906627 -0.26655581 -0.0020718292) triclinic box = (-8.4718489 -7.485495 -6.0423296) to (8.4718489 7.485495 6.0423296) with tilt (-0.0027913585 -0.26655581 -0.0020718292) triclinic box = (-8.4718489 -7.485495 -6.0423296) to (8.4718489 7.485495 6.0423296) with tilt (-0.0027913585 -0.26662227 -0.0020718292) triclinic box = (-8.4718489 -7.485495 -6.0423296) to (8.4718489 7.485495 6.0423296) with tilt (-0.0027913585 -0.26662227 -0.0020723458) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154387 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002099069 estimated relative force accuracy = 6.321284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.064510846 -3.8213635 -16999.324 -15648.044 -17708.867 125.61293 -1013.5067 110.37743 -88.122737 -16777.029 -15443.418 -17477.293 123.97032 -1000.2533 108.93406 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88560 ave 88560 max 88560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88560 Ave neighs/atom = 410 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 7.4873607993293695984 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 7.4873607993293695984 z final -6.0438356992894632924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 7.4873607993293695984 z final -6.0438356992894632924 6.0438356992894632924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 7.4873607993293695984 z final -6.0438356992894632924 6.0438356992894632924 xy final -0.002792054239189591721 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 7.4873607993293695984 z final -6.0438356992894632924 6.0438356992894632924 xy final -0.002792054239189591721 xz final -0.26668872317298925045 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4739605598438973999 8.4739605598438973999 y final -7.4873607993293695984 7.4873607993293695984 z final -6.0438356992894632924 6.0438356992894632924 xy final -0.002792054239189591721 xz final -0.26668872317298925045 yz final -0.0020728622932435409633 remap Changing box ... triclinic box = (-8.4739606 -7.485495 -6.0423296) to (8.4739606 7.485495 6.0423296) with tilt (-0.0027913585 -0.26662227 -0.0020723458) triclinic box = (-8.4739606 -7.4873608 -6.0423296) to (8.4739606 7.4873608 6.0423296) with tilt (-0.0027913585 -0.26662227 -0.0020723458) triclinic box = (-8.4739606 -7.4873608 -6.0438357) to (8.4739606 7.4873608 6.0438357) with tilt (-0.0027913585 -0.26662227 -0.0020723458) triclinic box = (-8.4739606 -7.4873608 -6.0438357) to (8.4739606 7.4873608 6.0438357) with tilt (-0.0027920542 -0.26662227 -0.0020723458) triclinic box = (-8.4739606 -7.4873608 -6.0438357) to (8.4739606 7.4873608 6.0438357) with tilt (-0.0027920542 -0.26668872 -0.0020723458) triclinic box = (-8.4739606 -7.4873608 -6.0438357) to (8.4739606 7.4873608 6.0438357) with tilt (-0.0027920542 -0.26668872 -0.0020728623) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153154 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021004973 estimated relative force accuracy = 6.3255853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.069927894 -3.8212498 -17726.137 -16373.956 -18435.891 125.64967 -1013.812 110.42403 -88.120114 -17494.337 -16159.839 -18194.81 124.00658 -1000.5546 108.98004 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88560 ave 88560 max 88560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88560 Ave neighs/atom = 410 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 7.4892265757558167394 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 7.4892265757558167394 z final -6.0453417635055837209 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 7.4892265757558167394 z final -6.0453417635055837209 6.0453417635055837209 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 7.4892265757558167394 z final -6.0453417635055837209 6.0453417635055837209 xy final -0.0027927499915542043814 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 7.4892265757558167394 z final -6.0453417635055837209 6.0453417635055837209 xy final -0.0027927499915542043814 xz final -0.26675517937113851774 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.476072187194969132 8.476072187194969132 y final -7.4892265757558167394 7.4892265757558167394 z final -6.0453417635055837209 6.0453417635055837209 xy final -0.0027927499915542043814 xz final -0.26675517937113851774 yz final -0.0020733788300721588647 remap Changing box ... triclinic box = (-8.4760722 -7.4873608 -6.0438357) to (8.4760722 7.4873608 6.0438357) with tilt (-0.0027920542 -0.26668872 -0.0020728623) triclinic box = (-8.4760722 -7.4892266 -6.0438357) to (8.4760722 7.4892266 6.0438357) with tilt (-0.0027920542 -0.26668872 -0.0020728623) triclinic box = (-8.4760722 -7.4892266 -6.0453418) to (8.4760722 7.4892266 6.0453418) with tilt (-0.0027920542 -0.26668872 -0.0020728623) triclinic box = (-8.4760722 -7.4892266 -6.0453418) to (8.4760722 7.4892266 6.0453418) with tilt (-0.00279275 -0.26668872 -0.0020728623) triclinic box = (-8.4760722 -7.4892266 -6.0453418) to (8.4760722 7.4892266 6.0453418) with tilt (-0.00279275 -0.26675518 -0.0020728623) triclinic box = (-8.4760722 -7.4892266 -6.0453418) to (8.4760722 7.4892266 6.0453418) with tilt (-0.00279275 -0.26675518 -0.0020733788) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151921 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021019265 estimated relative force accuracy = 6.3298892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.07534536 -3.8211308 -18452.217 -17099.261 -19161.741 125.69868 -1014.047 110.44205 -88.11737 -18210.922 -16875.658 -18911.168 124.05495 -1000.7866 108.99783 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88542 ave 88542 max 88542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88542 Ave neighs/atom = 409.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 7.4910923521822621041 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 7.4910923521822621041 z final -6.0468478277217032613 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 7.4910923521822621041 z final -6.0468478277217032613 6.0468478277217032613 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 7.4910923521822621041 z final -6.0468478277217032613 6.0468478277217032613 xy final -0.0027934457439188166081 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 7.4910923521822621041 z final -6.0468478277217032613 6.0468478277217032613 xy final -0.0027934457439188166081 xz final -0.26682163556928772952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4781838145460373113 8.4781838145460373113 y final -7.4910923521822621041 7.4910923521822621041 z final -6.0468478277217032613 6.0468478277217032613 xy final -0.0027934457439188166081 xz final -0.26682163556928772952 yz final -0.0020738953669007767662 remap Changing box ... triclinic box = (-8.4781838 -7.4892266 -6.0453418) to (8.4781838 7.4892266 6.0453418) with tilt (-0.00279275 -0.26675518 -0.0020733788) triclinic box = (-8.4781838 -7.4910924 -6.0453418) to (8.4781838 7.4910924 6.0453418) with tilt (-0.00279275 -0.26675518 -0.0020733788) triclinic box = (-8.4781838 -7.4910924 -6.0468478) to (8.4781838 7.4910924 6.0468478) with tilt (-0.00279275 -0.26675518 -0.0020733788) triclinic box = (-8.4781838 -7.4910924 -6.0468478) to (8.4781838 7.4910924 6.0468478) with tilt (-0.0027934457 -0.26675518 -0.0020733788) triclinic box = (-8.4781838 -7.4910924 -6.0468478) to (8.4781838 7.4910924 6.0468478) with tilt (-0.0027934457 -0.26682164 -0.0020733788) triclinic box = (-8.4781838 -7.4910924 -6.0468478) to (8.4781838 7.4910924 6.0468478) with tilt (-0.0027934457 -0.26682164 -0.0020738954) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150689 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021033565 estimated relative force accuracy = 6.3341955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.080762922 -3.821007 -19177.604 -17823.795 -19886.864 125.71916 -1014.211 110.48519 -88.114516 -18926.823 -17590.718 -19626.808 124.07517 -1000.9485 109.0404 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88482 ave 88482 max 88482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88482 Ave neighs/atom = 409.63889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 7.4929581286087092451 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 7.4929581286087092451 z final -6.0483538919378236898 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 7.4929581286087092451 z final -6.0483538919378236898 6.0483538919378236898 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 7.4929581286087092451 z final -6.0483538919378236898 6.0483538919378236898 xy final -0.0027941414962834292685 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 7.4929581286087092451 z final -6.0483538919378236898 6.0483538919378236898 xy final -0.0027941414962834292685 xz final -0.26688809176743705232 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.480295441897107267 8.480295441897107267 y final -7.4929581286087092451 7.4929581286087092451 z final -6.0483538919378236898 6.0483538919378236898 xy final -0.0027941414962834292685 xz final -0.26688809176743705232 yz final -0.0020744119037293946677 remap Changing box ... triclinic box = (-8.4802954 -7.4910924 -6.0468478) to (8.4802954 7.4910924 6.0468478) with tilt (-0.0027934457 -0.26682164 -0.0020738954) triclinic box = (-8.4802954 -7.4929581 -6.0468478) to (8.4802954 7.4929581 6.0468478) with tilt (-0.0027934457 -0.26682164 -0.0020738954) triclinic box = (-8.4802954 -7.4929581 -6.0483539) to (8.4802954 7.4929581 6.0483539) with tilt (-0.0027934457 -0.26682164 -0.0020738954) triclinic box = (-8.4802954 -7.4929581 -6.0483539) to (8.4802954 7.4929581 6.0483539) with tilt (-0.0027941415 -0.26682164 -0.0020738954) triclinic box = (-8.4802954 -7.4929581 -6.0483539) to (8.4802954 7.4929581 6.0483539) with tilt (-0.0027941415 -0.26688809 -0.0020738954) triclinic box = (-8.4802954 -7.4929581 -6.0483539) to (8.4802954 7.4929581 6.0483539) with tilt (-0.0027941415 -0.26688809 -0.0020744119) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149457 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021047873 estimated relative force accuracy = 6.3385044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.086181019 -3.8208783 -19902.222 -18547.506 -20611.646 125.75431 -1014.5521 110.5187 -88.111548 -19641.966 -18304.965 -20342.113 124.10986 -1001.2851 109.07348 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88434 ave 88434 max 88434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88434 Ave neighs/atom = 409.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 7.494823905035155498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 7.494823905035155498 z final -6.0498599561539441183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 7.494823905035155498 z final -6.0498599561539441183 6.0498599561539441183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 7.494823905035155498 z final -6.0498599561539441183 6.0498599561539441183 xy final -0.0027948372486480419288 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 7.494823905035155498 z final -6.0498599561539441183 6.0498599561539441183 xy final -0.0027948372486480419288 xz final -0.2669545479655863196 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.482407069248178999 8.482407069248178999 y final -7.494823905035155498 7.494823905035155498 z final -6.0498599561539441183 6.0498599561539441183 xy final -0.0027948372486480419288 xz final -0.2669545479655863196 yz final -0.0020749284405580125691 remap Changing box ... triclinic box = (-8.4824071 -7.4929581 -6.0483539) to (8.4824071 7.4929581 6.0483539) with tilt (-0.0027941415 -0.26688809 -0.0020744119) triclinic box = (-8.4824071 -7.4948239 -6.0483539) to (8.4824071 7.4948239 6.0483539) with tilt (-0.0027941415 -0.26688809 -0.0020744119) triclinic box = (-8.4824071 -7.4948239 -6.04986) to (8.4824071 7.4948239 6.04986) with tilt (-0.0027941415 -0.26688809 -0.0020744119) triclinic box = (-8.4824071 -7.4948239 -6.04986) to (8.4824071 7.4948239 6.04986) with tilt (-0.0027948372 -0.26688809 -0.0020744119) triclinic box = (-8.4824071 -7.4948239 -6.04986) to (8.4824071 7.4948239 6.04986) with tilt (-0.0027948372 -0.26695455 -0.0020744119) triclinic box = (-8.4824071 -7.4948239 -6.04986) to (8.4824071 7.4948239 6.04986) with tilt (-0.0027948372 -0.26695455 -0.0020749284) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148224 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021062189 estimated relative force accuracy = 6.3428158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.091599766 -3.8207449 -20626.212 -19270.571 -21335.694 125.81187 -1014.9379 110.57114 -88.108471 -20356.489 -19018.575 -21056.692 124.16667 -1001.6658 109.12523 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88398 ave 88398 max 88398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88398 Ave neighs/atom = 409.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 7.4966896814616008626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 7.4966896814616008626 z final -6.0513660203700627704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 7.4966896814616008626 z final -6.0513660203700627704 6.0513660203700627704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 7.4966896814616008626 z final -6.0513660203700627704 6.0513660203700627704 xy final -0.0027955330010126537219 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 7.4966896814616008626 z final -6.0513660203700627704 6.0513660203700627704 xy final -0.0027955330010126537219 xz final -0.26702100416373553138 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4845186965992471784 8.4845186965992471784 y final -7.4966896814616008626 7.4966896814616008626 z final -6.0513660203700627704 6.0513660203700627704 xy final -0.0027955330010126537219 xz final -0.26702100416373553138 yz final -0.0020754449773866304706 remap Changing box ... triclinic box = (-8.4845187 -7.4948239 -6.04986) to (8.4845187 7.4948239 6.04986) with tilt (-0.0027948372 -0.26695455 -0.0020749284) triclinic box = (-8.4845187 -7.4966897 -6.04986) to (8.4845187 7.4966897 6.04986) with tilt (-0.0027948372 -0.26695455 -0.0020749284) triclinic box = (-8.4845187 -7.4966897 -6.051366) to (8.4845187 7.4966897 6.051366) with tilt (-0.0027948372 -0.26695455 -0.0020749284) triclinic box = (-8.4845187 -7.4966897 -6.051366) to (8.4845187 7.4966897 6.051366) with tilt (-0.002795533 -0.26695455 -0.0020749284) triclinic box = (-8.4845187 -7.4966897 -6.051366) to (8.4845187 7.4966897 6.051366) with tilt (-0.002795533 -0.267021 -0.0020749284) triclinic box = (-8.4845187 -7.4966897 -6.051366) to (8.4845187 7.4966897 6.051366) with tilt (-0.002795533 -0.267021 -0.002075445) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146992 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021076514 estimated relative force accuracy = 6.3471297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.097018513 -3.8206026 -21348.348 -19991.711 -22058.929 125.63268 -1015.1609 110.5262 -88.105191 -21069.182 -19730.285 -21770.47 123.98981 -1001.8859 109.08088 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88290 ave 88290 max 88290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88290 Ave neighs/atom = 408.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 7.4985554578880480037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 7.4985554578880480037 z final -6.0528720845861840871 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 7.4985554578880480037 z final -6.0528720845861840871 6.0528720845861840871 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 7.4985554578880480037 z final -6.0528720845861840871 6.0528720845861840871 xy final -0.0027962287533772663822 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 7.4985554578880480037 z final -6.0528720845861840871 6.0528720845861840871 xy final -0.0027962287533772663822 xz final -0.26708746036188479867 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4866303239503189104 8.4866303239503189104 y final -7.4985554578880480037 7.4985554578880480037 z final -6.0528720845861840871 6.0528720845861840871 xy final -0.0027962287533772663822 xz final -0.26708746036188479867 yz final -0.002075961514215248372 remap Changing box ... triclinic box = (-8.4866303 -7.4966897 -6.051366) to (8.4866303 7.4966897 6.051366) with tilt (-0.002795533 -0.267021 -0.002075445) triclinic box = (-8.4866303 -7.4985555 -6.051366) to (8.4866303 7.4985555 6.051366) with tilt (-0.002795533 -0.267021 -0.002075445) triclinic box = (-8.4866303 -7.4985555 -6.0528721) to (8.4866303 7.4985555 6.0528721) with tilt (-0.002795533 -0.267021 -0.002075445) triclinic box = (-8.4866303 -7.4985555 -6.0528721) to (8.4866303 7.4985555 6.0528721) with tilt (-0.0027962288 -0.267021 -0.002075445) triclinic box = (-8.4866303 -7.4985555 -6.0528721) to (8.4866303 7.4985555 6.0528721) with tilt (-0.0027962288 -0.26708746 -0.002075445) triclinic box = (-8.4866303 -7.4985555 -6.0528721) to (8.4866303 7.4985555 6.0528721) with tilt (-0.0027962288 -0.26708746 -0.0020759615) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914576 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021090848 estimated relative force accuracy = 6.3514461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.10243808 -3.8204554 -22070.583 -20712.022 -22780.813 125.79758 -1015.4134 110.27523 -88.101795 -21781.972 -20441.176 -22482.914 124.15256 -1002.1351 108.83319 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88200 ave 88200 max 88200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88200 Ave neighs/atom = 408.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 7.5004212343144933683 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 7.5004212343144933683 z final -6.0543781488023027393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 7.5004212343144933683 z final -6.0543781488023027393 6.0543781488023027393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 7.5004212343144933683 z final -6.0543781488023027393 6.0543781488023027393 xy final -0.0027969245057418786089 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 7.5004212343144933683 z final -6.0543781488023027393 6.0543781488023027393 xy final -0.0027969245057418786089 xz final -0.26715391656003406595 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4887419513013870898 8.4887419513013870898 y final -7.5004212343144933683 7.5004212343144933683 z final -6.0543781488023027393 6.0543781488023027393 xy final -0.0027969245057418786089 xz final -0.26715391656003406595 yz final -0.0020764780510438658398 remap Changing box ... triclinic box = (-8.488742 -7.4985555 -6.0528721) to (8.488742 7.4985555 6.0528721) with tilt (-0.0027962288 -0.26708746 -0.0020759615) triclinic box = (-8.488742 -7.5004212 -6.0528721) to (8.488742 7.5004212 6.0528721) with tilt (-0.0027962288 -0.26708746 -0.0020759615) triclinic box = (-8.488742 -7.5004212 -6.0543781) to (8.488742 7.5004212 6.0543781) with tilt (-0.0027962288 -0.26708746 -0.0020759615) triclinic box = (-8.488742 -7.5004212 -6.0543781) to (8.488742 7.5004212 6.0543781) with tilt (-0.0027969245 -0.26708746 -0.0020759615) triclinic box = (-8.488742 -7.5004212 -6.0543781) to (8.488742 7.5004212 6.0543781) with tilt (-0.0027969245 -0.26715392 -0.0020759615) triclinic box = (-8.488742 -7.5004212 -6.0543781) to (8.488742 7.5004212 6.0543781) with tilt (-0.0027969245 -0.26715392 -0.0020764781) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144528 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021105189 estimated relative force accuracy = 6.3557651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0.10785766 -3.820306 -22792.388 -21432.444 -23502.141 125.91027 -1015.5828 110.6648 -88.09835 -22494.338 -21152.177 -23194.809 124.26377 -1002.3023 109.21766 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88164 ave 88164 max 88164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88164 Ave neighs/atom = 408.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 123.65781097656562793 found at scale 0.9972499999999999698 at step number -11 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 $(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 -8.4232815034182184633 8.4232815034182184633 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 -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 $(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 -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 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 -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 $(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 -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 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 -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final -0.0027753561824388939434 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final -0.0027753561824388939434 xz final -0.26509377441740694659 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4232815034182184633 8.4232815034182184633 y final -7.4425821650946559771 7.4425821650946559771 z final -6.0076901581025836663 6.0076901581025836663 xy final -0.0027753561824388939434 xz final -0.26509377441740694659 yz final -0.002060465409356711762 remap Changing box ... triclinic box = (-8.4232815 -7.5004212 -6.0543781) to (8.4232815 7.5004212 6.0543781) with tilt (-0.0027969245 -0.26715392 -0.0020764781) triclinic box = (-8.4232815 -7.4425822 -6.0543781) to (8.4232815 7.4425822 6.0543781) with tilt (-0.0027969245 -0.26715392 -0.0020764781) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027969245 -0.26715392 -0.0020764781) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26715392 -0.0020764781) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26509377 -0.0020764781) triclinic box = (-8.4232815 -7.4425822 -6.0076902) to (8.4232815 7.4425822 6.0076902) with tilt (-0.0027753562 -0.26509377 -0.0020604654) # 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) = 0.29182757 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020664482 estimated relative force accuracy = 6.2230474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.37 | 15.37 | 15.37 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 889 0 -3.8226461 -82.688687 1247.0591 -788.4816 124.74714 -1006.3287 109.58802 -88.152313 -81.607389 1230.7517 -778.17084 123.11585 -993.16918 108.15496 899 0 -3.8226551 4.672249 9.0314621 6.6939669 2.1028669 -2.7592036 0.090872186 -88.152521 4.6111513 8.9133601 6.6064316 2.0753683 -2.7231222 0.089683875 Loop time of 0.0876332 on 1 procs for 10 steps with 216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1523134029501 -88.1525213945738 -88.1525213945738 Force two-norm initial, final = 88.764208 0.1130976 Force max component initial, final = 61.005955 0.10321168 Final line search alpha, max atom move = 0.0001202227 1.2408387e-05 Iterations, force evaluations = 10 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03224 | 0.03224 | 0.03224 | 0.0 | 36.79 Bond | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 1.78 Kspace | 0.019763 | 0.019763 | 0.019763 | 0.0 | 22.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035564 | 0.00035564 | 0.00035564 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.548e-05 | 1.548e-05 | 1.548e-05 | 0.0 | 0.02 Other | | 0.0337 | | | 38.45 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90108 ave 90108 max 90108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90108 Ave neighs/atom = 417.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182795 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020662476 estimated relative force accuracy = 6.2224434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 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) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.063704164 -3.8226551 0.64198367 0.29677943 0.7034179 2.103895 0.25550816 0.09205152 -88.152521 0.63358862 0.29289852 0.6942195 2.0763829 0.25216695 0.090847787 1000 0.0033637946 -3.8228246 -4786.1561 -2617.6747 -4421.4791 50.200868 -1456.1072 41.550403 -88.156431 -4723.5688 -2583.4441 -4363.6606 49.544404 -1437.0661 41.007059 1045 0.00072204629 -3.822839 -5701.1623 -2480.447 -4767.0756 50.271336 -2326.4241 41.584115 -88.156762 -5626.6098 -2448.0108 -4704.7378 49.613951 -2296.0021 41.040331 Loop time of 0.437885 on 1 procs for 146 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.152521394041 -88.1567605395571 -88.1567623234208 Force two-norm initial, final = 19.410249 0.21302978 Force max component initial, final = 1.4690529 0.016650783 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 146 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26211 | 0.26211 | 0.26211 | 0.0 | 59.86 Bond | 0.011667 | 0.011667 | 0.011667 | 0.0 | 2.66 Kspace | 0.16025 | 0.16025 | 0.16025 | 0.0 | 36.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029296 | 0.0029296 | 0.0029296 | 0.0 | 0.67 Output | 3.8913e-05 | 3.8913e-05 | 3.8913e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008866 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4220942783565710954 variable xhi_orig string $(xhi) variable xhi_orig string 8.4220942783565710954 variable ylo_orig string $(ylo) variable ylo_orig string -7.4471686234590377396 variable yhi_orig string $(yhi) variable yhi_orig string 7.4471686234590377396 variable zlo_orig string $(zlo) variable zlo_orig string -6.0055687029786977149 variable zhi_orig string $(zhi) variable zhi_orig string 6.0055687029786977149 variable xy_orig string $(xy) variable xy_orig string -0.0011232576763474169928 variable xz_orig string $(xz) variable xz_orig string -0.27917877944744040608 variable yz_orig string $(yz) variable yz_orig string -0.00077474525787289347245 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 -8.3799838069647876182 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 7.4099327803417427418 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 7.4099327803417427418 z final -5.9755408594638037556 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 7.4099327803417427418 z final -5.9755408594638037556 5.9755408594638037556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 7.4099327803417427418 z final -5.9755408594638037556 5.9755408594638037556 xy final -0.0011176413879656799284 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 7.4099327803417427418 z final -5.9755408594638037556 5.9755408594638037556 xy final -0.0011176413879656799284 xz final -0.27778288555020319572 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3799838069647876182 8.3799838069647876182 y final -7.4099327803417427418 7.4099327803417427418 z final -5.9755408594638037556 5.9755408594638037556 xy final -0.0011176413879656799284 xz final -0.27778288555020319572 yz final -0.00077087153158352905279 remap Changing box ... triclinic box = (-8.3799838 -7.4471686 -6.0055687) to (8.3799838 7.4471686 6.0055687) with tilt (-0.0011232577 -0.27917878 -0.00077474526) triclinic box = (-8.3799838 -7.4099328 -6.0055687) to (8.3799838 7.4099328 6.0055687) with tilt (-0.0011232577 -0.27917878 -0.00077474526) triclinic box = (-8.3799838 -7.4099328 -5.9755409) to (8.3799838 7.4099328 5.9755409) with tilt (-0.0011232577 -0.27917878 -0.00077474526) triclinic box = (-8.3799838 -7.4099328 -5.9755409) to (8.3799838 7.4099328 5.9755409) with tilt (-0.0011176414 -0.27917878 -0.00077474526) triclinic box = (-8.3799838 -7.4099328 -5.9755409) to (8.3799838 7.4099328 5.9755409) with tilt (-0.0011176414 -0.27778289 -0.00077474526) triclinic box = (-8.3799838 -7.4099328 -5.9755409) to (8.3799838 7.4099328 5.9755409) with tilt (-0.0011176414 -0.27778289 -0.00077087153) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207429 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020383172 estimated relative force accuracy = 6.1383317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.10993362 -3.8224869 9279.9823 12488.715 10214.821 49.976729 -2324.0279 41.324877 -88.148644 9158.6305 12325.403 10081.244 49.323197 -2293.6372 40.784483 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91332 ave 91332 max 91332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91332 Ave neighs/atom = 422.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10521.759302796235716 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 -8.382089330534377325 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 7.411794572497607092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 7.411794572497607092 z final -5.9770422516395482759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 7.411794572497607092 z final -5.9770422516395482759 5.9770422516395482759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 7.411794572497607092 z final -5.9770422516395482759 5.9770422516395482759 xy final -0.0011179222023847666407 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 7.411794572497607092 z final -5.9770422516395482759 5.9770422516395482759 xy final -0.0011179222023847666407 xz final -0.27785268024506504236 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.382089330534377325 8.382089330534377325 y final -7.411794572497607092 7.411794572497607092 z final -5.9770422516395482759 5.9770422516395482759 xy final -0.0011179222023847666407 xz final -0.27785268024506504236 yz final -0.0007710652178979972033 remap Changing box ... triclinic box = (-8.3820893 -7.4099328 -5.9755409) to (8.3820893 7.4099328 5.9755409) with tilt (-0.0011176414 -0.27778289 -0.00077087153) triclinic box = (-8.3820893 -7.4117946 -5.9755409) to (8.3820893 7.4117946 5.9755409) with tilt (-0.0011176414 -0.27778289 -0.00077087153) triclinic box = (-8.3820893 -7.4117946 -5.9770423) to (8.3820893 7.4117946 5.9770423) with tilt (-0.0011176414 -0.27778289 -0.00077087153) triclinic box = (-8.3820893 -7.4117946 -5.9770423) to (8.3820893 7.4117946 5.9770423) with tilt (-0.0011179222 -0.27778289 -0.00077087153) triclinic box = (-8.3820893 -7.4117946 -5.9770423) to (8.3820893 7.4117946 5.9770423) with tilt (-0.0011179222 -0.27785268 -0.00077087153) triclinic box = (-8.3820893 -7.4117946 -5.9770423) to (8.3820893 7.4117946 5.9770423) with tilt (-0.0011179222 -0.27785268 -0.00077106522) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206196 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020397059 estimated relative force accuracy = 6.1425136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.1044554 -3.8225525 8523.1366 11732.69 9458.3235 49.96038 -2324.1304 41.224429 -88.150156 8411.6818 11579.264 9334.6395 49.307061 -2293.7384 40.685348 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9775.1952275805997488 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 -8.3841948541039670317 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 7.4136563646534723304 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 7.4136563646534723304 z final -5.9785436438152936844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 7.4136563646534723304 z final -5.9785436438152936844 5.9785436438152936844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 7.4136563646534723304 z final -5.9785436438152936844 5.9785436438152936844 xy final -0.0011182030168038535698 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 7.4136563646534723304 z final -5.9785436438152936844 5.9785436438152936844 xy final -0.0011182030168038535698 xz final -0.27792247493992694451 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3841948541039670317 8.3841948541039670317 y final -7.4136563646534723304 7.4136563646534723304 z final -5.9785436438152936844 5.9785436438152936844 xy final -0.0011182030168038535698 xz final -0.27792247493992694451 yz final -0.00077125890421246546223 remap Changing box ... triclinic box = (-8.3841949 -7.4117946 -5.9770423) to (8.3841949 7.4117946 5.9770423) with tilt (-0.0011179222 -0.27785268 -0.00077106522) triclinic box = (-8.3841949 -7.4136564 -5.9770423) to (8.3841949 7.4136564 5.9770423) with tilt (-0.0011179222 -0.27785268 -0.00077106522) triclinic box = (-8.3841949 -7.4136564 -5.9785436) to (8.3841949 7.4136564 5.9785436) with tilt (-0.0011179222 -0.27785268 -0.00077106522) triclinic box = (-8.3841949 -7.4136564 -5.9785436) to (8.3841949 7.4136564 5.9785436) with tilt (-0.001118203 -0.27785268 -0.00077106522) triclinic box = (-8.3841949 -7.4136564 -5.9785436) to (8.3841949 7.4136564 5.9785436) with tilt (-0.001118203 -0.27792247 -0.00077106522) triclinic box = (-8.3841949 -7.4136564 -5.9785436) to (8.3841949 7.4136564 5.9785436) with tilt (-0.001118203 -0.27792247 -0.0007712589) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204964 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020410953 estimated relative force accuracy = 6.146698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.098975362 -3.8226098 7767.7238 10978.679 8703.4251 49.741577 -2323.5681 41.237021 -88.151478 7666.1473 10835.114 8589.6127 49.091119 -2293.1834 40.697775 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91044 ave 91044 max 91044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91044 Ave neighs/atom = 421.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9030.2911744282828295 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 -8.3863003776735567385 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 7.4155181568093366806 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 7.4155181568093366806 z final -5.9800450359910382048 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 7.4155181568093366806 z final -5.9800450359910382048 5.9800450359910382048 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 7.4155181568093366806 z final -5.9800450359910382048 5.9800450359910382048 xy final -0.0011184838312229404989 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 7.4155181568093366806 z final -5.9800450359910382048 5.9800450359910382048 xy final -0.0011184838312229404989 xz final -0.27799226963478879115 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3863003776735567385 8.3863003776735567385 y final -7.4155181568093366806 7.4155181568093366806 z final -5.9800450359910382048 5.9800450359910382048 xy final -0.0011184838312229404989 xz final -0.27799226963478879115 yz final -0.00077145259052693372116 remap Changing box ... triclinic box = (-8.3863004 -7.4136564 -5.9785436) to (8.3863004 7.4136564 5.9785436) with tilt (-0.001118203 -0.27792247 -0.0007712589) triclinic box = (-8.3863004 -7.4155182 -5.9785436) to (8.3863004 7.4155182 5.9785436) with tilt (-0.001118203 -0.27792247 -0.0007712589) triclinic box = (-8.3863004 -7.4155182 -5.980045) to (8.3863004 7.4155182 5.980045) with tilt (-0.001118203 -0.27792247 -0.0007712589) triclinic box = (-8.3863004 -7.4155182 -5.980045) to (8.3863004 7.4155182 5.980045) with tilt (-0.0011184838 -0.27792247 -0.0007712589) triclinic box = (-8.3863004 -7.4155182 -5.980045) to (8.3863004 7.4155182 5.980045) with tilt (-0.0011184838 -0.27799227 -0.0007712589) triclinic box = (-8.3863004 -7.4155182 -5.980045) to (8.3863004 7.4155182 5.980045) with tilt (-0.0011184838 -0.27799227 -0.00077145259) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203732 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020424856 estimated relative force accuracy = 6.1508848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.093496002 -3.8226634 7014.1228 10224.721 7948.1731 50.019749 -2323.6125 41.368703 -88.152714 6922.401 10091.015 7844.237 49.365654 -2293.2272 40.827736 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8285.8842432924702734 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 -8.3884059012431446689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 7.417379948965201919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 7.417379948965201919 z final -5.9815464281667827251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 7.417379948965201919 z final -5.9815464281667827251 5.9815464281667827251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 7.417379948965201919 z final -5.9815464281667827251 5.9815464281667827251 xy final -0.001118764645642027428 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 7.417379948965201919 z final -5.9815464281667827251 5.9815464281667827251 xy final -0.001118764645642027428 xz final -0.2780620643296506378 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3884059012431446689 8.3884059012431446689 y final -7.417379948965201919 7.417379948965201919 z final -5.9815464281667827251 5.9815464281667827251 xy final -0.001118764645642027428 xz final -0.2780620643296506378 yz final -0.00077164627684140187167 remap Changing box ... triclinic box = (-8.3884059 -7.4155182 -5.980045) to (8.3884059 7.4155182 5.980045) with tilt (-0.0011184838 -0.27799227 -0.00077145259) triclinic box = (-8.3884059 -7.4173799 -5.980045) to (8.3884059 7.4173799 5.980045) with tilt (-0.0011184838 -0.27799227 -0.00077145259) triclinic box = (-8.3884059 -7.4173799 -5.9815464) to (8.3884059 7.4173799 5.9815464) with tilt (-0.0011184838 -0.27799227 -0.00077145259) triclinic box = (-8.3884059 -7.4173799 -5.9815464) to (8.3884059 7.4173799 5.9815464) with tilt (-0.0011187646 -0.27799227 -0.00077145259) triclinic box = (-8.3884059 -7.4173799 -5.9815464) to (8.3884059 7.4173799 5.9815464) with tilt (-0.0011187646 -0.27806206 -0.00077145259) triclinic box = (-8.3884059 -7.4173799 -5.9815464) to (8.3884059 7.4173799 5.9815464) with tilt (-0.0011187646 -0.27806206 -0.00077164628) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292025 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020438768 estimated relative force accuracy = 6.1550742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.088015979 -3.8227144 6259.486 9470.9487 7194.351 50.039688 -2323.676 41.37757 -88.153889 6177.6324 9347.0996 7100.2724 49.385333 -2293.2899 40.836487 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7541.6681211946133772 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 -8.3905114248127343757 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 7.4192417411210662692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 7.4192417411210662692 z final -5.9830478203425272454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 7.4192417411210662692 z final -5.9830478203425272454 5.9830478203425272454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 7.4192417411210662692 z final -5.9830478203425272454 5.9830478203425272454 xy final -0.0011190454600611141403 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 7.4192417411210662692 z final -5.9830478203425272454 5.9830478203425272454 xy final -0.0011190454600611141403 xz final -0.27813185902451248444 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3905114248127343757 8.3905114248127343757 y final -7.4192417411210662692 7.4192417411210662692 z final -5.9830478203425272454 5.9830478203425272454 xy final -0.0011190454600611141403 xz final -0.27813185902451248444 yz final -0.0007718399631558701306 remap Changing box ... triclinic box = (-8.3905114 -7.4173799 -5.9815464) to (8.3905114 7.4173799 5.9815464) with tilt (-0.0011187646 -0.27806206 -0.00077164628) triclinic box = (-8.3905114 -7.4192417 -5.9815464) to (8.3905114 7.4192417 5.9815464) with tilt (-0.0011187646 -0.27806206 -0.00077164628) triclinic box = (-8.3905114 -7.4192417 -5.9830478) to (8.3905114 7.4192417 5.9830478) with tilt (-0.0011187646 -0.27806206 -0.00077164628) triclinic box = (-8.3905114 -7.4192417 -5.9830478) to (8.3905114 7.4192417 5.9830478) with tilt (-0.0011190455 -0.27806206 -0.00077164628) triclinic box = (-8.3905114 -7.4192417 -5.9830478) to (8.3905114 7.4192417 5.9830478) with tilt (-0.0011190455 -0.27813186 -0.00077164628) triclinic box = (-8.3905114 -7.4192417 -5.9830478) to (8.3905114 7.4192417 5.9830478) with tilt (-0.0011190455 -0.27813186 -0.00077183996) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201268 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020452687 estimated relative force accuracy = 6.159266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.082536114 -3.8227497 5506.7408 8721.7467 6441.1115 50.046991 -2323.1231 41.383995 -88.154704 5434.7306 8607.6948 6356.8828 49.39254 -2292.7442 40.842828 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6799.7694129814217376 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 -8.3926169483823240824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 7.4211035332769315076 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 7.4211035332769315076 z final -5.9845492125182726539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 7.4211035332769315076 z final -5.9845492125182726539 5.9845492125182726539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 7.4211035332769315076 z final -5.9845492125182726539 5.9845492125182726539 xy final -0.0011193262744802010694 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 7.4211035332769315076 z final -5.9845492125182726539 5.9845492125182726539 xy final -0.0011193262744802010694 xz final -0.27820165371937438659 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3926169483823240824 8.3926169483823240824 y final -7.4211035332769315076 7.4211035332769315076 z final -5.9845492125182726539 5.9845492125182726539 xy final -0.0011193262744802010694 xz final -0.27820165371937438659 yz final -0.00077203364947033838953 remap Changing box ... triclinic box = (-8.3926169 -7.4192417 -5.9830478) to (8.3926169 7.4192417 5.9830478) with tilt (-0.0011190455 -0.27813186 -0.00077183996) triclinic box = (-8.3926169 -7.4211035 -5.9830478) to (8.3926169 7.4211035 5.9830478) with tilt (-0.0011190455 -0.27813186 -0.00077183996) triclinic box = (-8.3926169 -7.4211035 -5.9845492) to (8.3926169 7.4211035 5.9845492) with tilt (-0.0011190455 -0.27813186 -0.00077183996) triclinic box = (-8.3926169 -7.4211035 -5.9845492) to (8.3926169 7.4211035 5.9845492) with tilt (-0.0011193263 -0.27813186 -0.00077183996) triclinic box = (-8.3926169 -7.4211035 -5.9845492) to (8.3926169 7.4211035 5.9845492) with tilt (-0.0011193263 -0.27820165 -0.00077183996) triclinic box = (-8.3926169 -7.4211035 -5.9845492) to (8.3926169 7.4211035 5.9845492) with tilt (-0.0011193263 -0.27820165 -0.00077203365) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200036 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020466615 estimated relative force accuracy = 6.1634604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.077058488 -3.8227894 4754.942 7969.6006 5688.5922 50.055271 -2322.9896 41.40324 -88.155619 4692.7629 7865.3843 5614.204 49.400711 -2292.6125 40.861821 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6057.4503855556449707 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 -8.3947224719519120129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 7.4229653254327958578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 7.4229653254327958578 z final -5.9860506046940171743 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 7.4229653254327958578 z final -5.9860506046940171743 5.9860506046940171743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 7.4229653254327958578 z final -5.9860506046940171743 5.9860506046940171743 xy final -0.0011196070888992879985 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 7.4229653254327958578 z final -5.9860506046940171743 5.9860506046940171743 xy final -0.0011196070888992879985 xz final -0.27827144841423623323 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3947224719519120129 8.3947224719519120129 y final -7.4229653254327958578 7.4229653254327958578 z final -5.9860506046940171743 5.9860506046940171743 xy final -0.0011196070888992879985 xz final -0.27827144841423623323 yz final -0.00077222733578480654004 remap Changing box ... triclinic box = (-8.3947225 -7.4211035 -5.9845492) to (8.3947225 7.4211035 5.9845492) with tilt (-0.0011193263 -0.27820165 -0.00077203365) triclinic box = (-8.3947225 -7.4229653 -5.9845492) to (8.3947225 7.4229653 5.9845492) with tilt (-0.0011193263 -0.27820165 -0.00077203365) triclinic box = (-8.3947225 -7.4229653 -5.9860506) to (8.3947225 7.4229653 5.9860506) with tilt (-0.0011193263 -0.27820165 -0.00077203365) triclinic box = (-8.3947225 -7.4229653 -5.9860506) to (8.3947225 7.4229653 5.9860506) with tilt (-0.0011196071 -0.27820165 -0.00077203365) triclinic box = (-8.3947225 -7.4229653 -5.9860506) to (8.3947225 7.4229653 5.9860506) with tilt (-0.0011196071 -0.27827145 -0.00077203365) triclinic box = (-8.3947225 -7.4229653 -5.9860506) to (8.3947225 7.4229653 5.9860506) with tilt (-0.0011196071 -0.27827145 -0.00077222734) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198804 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020480551 estimated relative force accuracy = 6.1676572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.071577135 -3.8228254 4003.3726 7218.1713 4936.3574 50.0858 -2322.9992 41.416788 -88.156449 3951.0215 7123.7812 4871.806 49.430841 -2292.622 40.875192 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5315.5362394153262358 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 -8.3968279955215017196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 7.424827117588660208 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 7.424827117588660208 z final -5.9875519968697616946 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 7.424827117588660208 z final -5.9875519968697616946 5.9875519968697616946 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 7.424827117588660208 z final -5.9875519968697616946 5.9875519968697616946 xy final -0.0011198879033183747108 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 7.424827117588660208 z final -5.9875519968697616946 5.9875519968697616946 xy final -0.0011198879033183747108 xz final -0.27834124310909807987 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3968279955215017196 8.3968279955215017196 y final -7.424827117588660208 7.424827117588660208 z final -5.9875519968697616946 5.9875519968697616946 xy final -0.0011198879033183747108 xz final -0.27834124310909807987 yz final -0.00077242102209927479897 remap Changing box ... triclinic box = (-8.396828 -7.4229653 -5.9860506) to (8.396828 7.4229653 5.9860506) with tilt (-0.0011196071 -0.27827145 -0.00077222734) triclinic box = (-8.396828 -7.4248271 -5.9860506) to (8.396828 7.4248271 5.9860506) with tilt (-0.0011196071 -0.27827145 -0.00077222734) triclinic box = (-8.396828 -7.4248271 -5.987552) to (8.396828 7.4248271 5.987552) with tilt (-0.0011196071 -0.27827145 -0.00077222734) triclinic box = (-8.396828 -7.4248271 -5.987552) to (8.396828 7.4248271 5.987552) with tilt (-0.0011198879 -0.27827145 -0.00077222734) triclinic box = (-8.396828 -7.4248271 -5.987552) to (8.396828 7.4248271 5.987552) with tilt (-0.0011198879 -0.27834124 -0.00077222734) triclinic box = (-8.396828 -7.4248271 -5.987552) to (8.396828 7.4248271 5.987552) with tilt (-0.0011198879 -0.27834124 -0.00077242102) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197572 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020494496 estimated relative force accuracy = 6.1718566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.06609554 -3.8228585 3251.6402 6467.2574 4184.686 50.101545 -2323.378 41.431449 -88.157213 3209.1194 6382.6868 4129.9639 49.446381 -2292.9958 40.889661 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4573.9233792614058984 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 -8.39893351909108965 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 7.4266889097445254464 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 7.4266889097445254464 z final -5.9890533890455062149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 7.4266889097445254464 z final -5.9890533890455062149 5.9890533890455062149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 7.4266889097445254464 z final -5.9890533890455062149 5.9890533890455062149 xy final -0.0011201687177374616399 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 7.4266889097445254464 z final -5.9890533890455062149 5.9890533890455062149 xy final -0.0011201687177374616399 xz final -0.27841103780395992651 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.39893351909108965 8.39893351909108965 y final -7.4266889097445254464 7.4266889097445254464 z final -5.9890533890455062149 5.9890533890455062149 xy final -0.0011201687177374616399 xz final -0.27841103780395992651 yz final -0.00077261470841374294948 remap Changing box ... triclinic box = (-8.3989335 -7.4248271 -5.987552) to (8.3989335 7.4248271 5.987552) with tilt (-0.0011198879 -0.27834124 -0.00077242102) triclinic box = (-8.3989335 -7.4266889 -5.987552) to (8.3989335 7.4266889 5.987552) with tilt (-0.0011198879 -0.27834124 -0.00077242102) triclinic box = (-8.3989335 -7.4266889 -5.9890534) to (8.3989335 7.4266889 5.9890534) with tilt (-0.0011198879 -0.27834124 -0.00077242102) triclinic box = (-8.3989335 -7.4266889 -5.9890534) to (8.3989335 7.4266889 5.9890534) with tilt (-0.0011201687 -0.27834124 -0.00077242102) triclinic box = (-8.3989335 -7.4266889 -5.9890534) to (8.3989335 7.4266889 5.9890534) with tilt (-0.0011201687 -0.27841104 -0.00077242102) triclinic box = (-8.3989335 -7.4266889 -5.9890534) to (8.3989335 7.4266889 5.9890534) with tilt (-0.0011201687 -0.27841104 -0.00077261471) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919634 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020508449 estimated relative force accuracy = 6.1760584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.060613943 -3.8228853 2500.7207 5717.4547 3433.9769 50.103626 -2323.6644 41.439703 -88.157831 2468.0194 5642.6891 3389.0717 49.448434 -2293.2785 40.897807 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90918 ave 90918 max 90918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90918 Ave neighs/atom = 420.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3833.2600599322122434 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 -8.4010390426606793568 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 7.4285507019003906848 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 7.4285507019003906848 z final -5.9905547812212516234 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 7.4285507019003906848 z final -5.9905547812212516234 5.9905547812212516234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 7.4285507019003906848 z final -5.9905547812212516234 5.9905547812212516234 xy final -0.001120449532156548569 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 7.4285507019003906848 z final -5.9905547812212516234 5.9905547812212516234 xy final -0.001120449532156548569 xz final -0.27848083249882182866 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4010390426606793568 8.4010390426606793568 y final -7.4285507019003906848 7.4285507019003906848 z final -5.9905547812212516234 5.9905547812212516234 xy final -0.001120449532156548569 xz final -0.27848083249882182866 yz final -0.00077280839472821131683 remap Changing box ... triclinic box = (-8.401039 -7.4266889 -5.9890534) to (8.401039 7.4266889 5.9890534) with tilt (-0.0011201687 -0.27841104 -0.00077261471) triclinic box = (-8.401039 -7.4285507 -5.9890534) to (8.401039 7.4285507 5.9890534) with tilt (-0.0011201687 -0.27841104 -0.00077261471) triclinic box = (-8.401039 -7.4285507 -5.9905548) to (8.401039 7.4285507 5.9905548) with tilt (-0.0011201687 -0.27841104 -0.00077261471) triclinic box = (-8.401039 -7.4285507 -5.9905548) to (8.401039 7.4285507 5.9905548) with tilt (-0.0011204495 -0.27841104 -0.00077261471) triclinic box = (-8.401039 -7.4285507 -5.9905548) to (8.401039 7.4285507 5.9905548) with tilt (-0.0011204495 -0.27848083 -0.00077261471) triclinic box = (-8.401039 -7.4285507 -5.9905548) to (8.401039 7.4285507 5.9905548) with tilt (-0.0011204495 -0.27848083 -0.00077280839) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195108 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002052241 estimated relative force accuracy = 6.1802627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.05513143 -3.822906 1751.1792 4968.3819 2684.5346 50.12069 -2323.5622 41.439997 -88.158307 1728.2795 4903.4117 2649.4297 49.465276 -2293.1776 40.898097 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90882 ave 90882 max 90882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90882 Ave neighs/atom = 420.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3093.7069395984526636 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 -8.4031445662302690636 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 7.430412494056255035 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 7.430412494056255035 z final -5.9920561733969961438 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 7.430412494056255035 z final -5.9920561733969961438 5.9920561733969961438 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 7.430412494056255035 z final -5.9920561733969961438 5.9920561733969961438 xy final -0.0011207303465756352813 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 7.430412494056255035 z final -5.9920561733969961438 5.9920561733969961438 xy final -0.0011207303465756352813 xz final -0.2785506271936836753 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4031445662302690636 8.4031445662302690636 y final -7.430412494056255035 7.430412494056255035 z final -5.9920561733969961438 5.9920561733969961438 xy final -0.0011207303465756352813 xz final -0.2785506271936836753 yz final -0.00077300208104267946734 remap Changing box ... triclinic box = (-8.4031446 -7.4285507 -5.9905548) to (8.4031446 7.4285507 5.9905548) with tilt (-0.0011204495 -0.27848083 -0.00077280839) triclinic box = (-8.4031446 -7.4304125 -5.9905548) to (8.4031446 7.4304125 5.9905548) with tilt (-0.0011204495 -0.27848083 -0.00077280839) triclinic box = (-8.4031446 -7.4304125 -5.9920562) to (8.4031446 7.4304125 5.9920562) with tilt (-0.0011204495 -0.27848083 -0.00077280839) triclinic box = (-8.4031446 -7.4304125 -5.9920562) to (8.4031446 7.4304125 5.9920562) with tilt (-0.0011207303 -0.27848083 -0.00077280839) triclinic box = (-8.4031446 -7.4304125 -5.9920562) to (8.4031446 7.4304125 5.9920562) with tilt (-0.0011207303 -0.27855063 -0.00077280839) triclinic box = (-8.4031446 -7.4304125 -5.9920562) to (8.4031446 7.4304125 5.9920562) with tilt (-0.0011207303 -0.27855063 -0.00077300208) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193877 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020536379 estimated relative force accuracy = 6.1844696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.049648364 -3.8229207 1003.205 4220.502 1936.047 49.748627 -2322.8968 41.181059 -88.158647 990.08639 4165.3116 1910.7299 49.098078 -2292.5209 40.642546 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90756 ave 90756 max 90756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90756 Ave neighs/atom = 420.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2355.3759611949903956 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 -8.4052500897998587703 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 7.4322742862121193852 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 7.4322742862121193852 z final -5.9935575655727406641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 7.4322742862121193852 z final -5.9935575655727406641 5.9935575655727406641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 7.4322742862121193852 z final -5.9935575655727406641 5.9935575655727406641 xy final -0.0011210111609947222104 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 7.4322742862121193852 z final -5.9935575655727406641 5.9935575655727406641 xy final -0.0011210111609947222104 xz final -0.27862042188854552194 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4052500897998587703 8.4052500897998587703 y final -7.4322742862121193852 7.4322742862121193852 z final -5.9935575655727406641 5.9935575655727406641 xy final -0.0011210111609947222104 xz final -0.27862042188854552194 yz final -0.00077319576735714772627 remap Changing box ... triclinic box = (-8.4052501 -7.4304125 -5.9920562) to (8.4052501 7.4304125 5.9920562) with tilt (-0.0011207303 -0.27855063 -0.00077300208) triclinic box = (-8.4052501 -7.4322743 -5.9920562) to (8.4052501 7.4322743 5.9920562) with tilt (-0.0011207303 -0.27855063 -0.00077300208) triclinic box = (-8.4052501 -7.4322743 -5.9935576) to (8.4052501 7.4322743 5.9935576) with tilt (-0.0011207303 -0.27855063 -0.00077300208) triclinic box = (-8.4052501 -7.4322743 -5.9935576) to (8.4052501 7.4322743 5.9935576) with tilt (-0.0011210112 -0.27855063 -0.00077300208) triclinic box = (-8.4052501 -7.4322743 -5.9935576) to (8.4052501 7.4322743 5.9935576) with tilt (-0.0011210112 -0.27862042 -0.00077300208) triclinic box = (-8.4052501 -7.4322743 -5.9935576) to (8.4052501 7.4322743 5.9935576) with tilt (-0.0011210112 -0.27862042 -0.00077319577) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192645 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020550357 estimated relative force accuracy = 6.1886789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.044166067 -3.8229312 255.72909 3473.3628 1187.7424 50.152108 -2322.6529 41.479856 -88.158888 252.38499 3427.9425 1172.2106 49.496283 -2292.2802 40.937435 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1617.5127245973176286 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 -8.4073556133694467007 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 7.4341360783679846236 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 7.4341360783679846236 z final -5.9950589577484851844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 7.4341360783679846236 z final -5.9950589577484851844 5.9950589577484851844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 7.4341360783679846236 z final -5.9950589577484851844 5.9950589577484851844 xy final -0.0011212919754138089227 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 7.4341360783679846236 z final -5.9950589577484851844 5.9950589577484851844 xy final -0.0011212919754138089227 xz final -0.27869021658340736858 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4073556133694467007 8.4073556133694467007 y final -7.4341360783679846236 7.4341360783679846236 z final -5.9950589577484851844 5.9950589577484851844 xy final -0.0011212919754138089227 xz final -0.27869021658340736858 yz final -0.00077338945367161587678 remap Changing box ... triclinic box = (-8.4073556 -7.4322743 -5.9935576) to (8.4073556 7.4322743 5.9935576) with tilt (-0.0011210112 -0.27862042 -0.00077319577) triclinic box = (-8.4073556 -7.4341361 -5.9935576) to (8.4073556 7.4341361 5.9935576) with tilt (-0.0011210112 -0.27862042 -0.00077319577) triclinic box = (-8.4073556 -7.4341361 -5.995059) to (8.4073556 7.4341361 5.995059) with tilt (-0.0011210112 -0.27862042 -0.00077319577) triclinic box = (-8.4073556 -7.4341361 -5.995059) to (8.4073556 7.4341361 5.995059) with tilt (-0.001121292 -0.27862042 -0.00077319577) triclinic box = (-8.4073556 -7.4341361 -5.995059) to (8.4073556 7.4341361 5.995059) with tilt (-0.001121292 -0.27869022 -0.00077319577) triclinic box = (-8.4073556 -7.4341361 -5.995059) to (8.4073556 7.4341361 5.995059) with tilt (-0.001121292 -0.27869022 -0.00077338945) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191414 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020564343 estimated relative force accuracy = 6.1928907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.038682605 -3.8229358 -491.59756 2726.8087 441.903 50.208419 -2323.5572 41.438261 -88.158993 -485.16907 2691.151 436.12436 49.551857 -2293.1727 40.896384 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 880.70209182943824544 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 -8.4094611369390364075 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final -0.0011215727898328958518 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final -0.0011215727898328958518 xz final -0.27876001127826927073 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final -0.0011215727898328958518 xz final -0.27876001127826927073 yz final -0.00077358313998608413571 remap Changing box ... triclinic box = (-8.4094611 -7.4341361 -5.995059) to (8.4094611 7.4341361 5.995059) with tilt (-0.001121292 -0.27869022 -0.00077338945) triclinic box = (-8.4094611 -7.4359979 -5.995059) to (8.4094611 7.4359979 5.995059) with tilt (-0.001121292 -0.27869022 -0.00077338945) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.001121292 -0.27869022 -0.00077338945) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.0011215728 -0.27869022 -0.00077338945) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.0011215728 -0.27876001 -0.00077338945) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.0011215728 -0.27876001 -0.00077358314) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190182 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020578337 estimated relative force accuracy = 6.197105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.033198702 -3.8229389 -1238.683 1980.6703 -305.16904 50.194527 -2323.9993 41.511703 -88.159066 -1222.4851 1954.7696 -301.17843 49.538147 -2293.6089 40.968866 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 143.70203572555908522 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 -8.4115666605086261143 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 7.4378596626797142122 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 7.4378596626797142122 z final -5.9980617420999742251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 7.4378596626797142122 z final -5.9980617420999742251 5.9980617420999742251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 7.4378596626797142122 z final -5.9980617420999742251 5.9980617420999742251 xy final -0.0011218536042519827809 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 7.4378596626797142122 z final -5.9980617420999742251 5.9980617420999742251 xy final -0.0011218536042519827809 xz final -0.27882980597313111737 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4115666605086261143 8.4115666605086261143 y final -7.4378596626797142122 7.4378596626797142122 z final -5.9980617420999742251 5.9980617420999742251 xy final -0.0011218536042519827809 xz final -0.27882980597313111737 yz final -0.00077377682630055239464 remap Changing box ... triclinic box = (-8.4115667 -7.4359979 -5.9965603) to (8.4115667 7.4359979 5.9965603) with tilt (-0.0011215728 -0.27876001 -0.00077358314) triclinic box = (-8.4115667 -7.4378597 -5.9965603) to (8.4115667 7.4378597 5.9965603) with tilt (-0.0011215728 -0.27876001 -0.00077358314) triclinic box = (-8.4115667 -7.4378597 -5.9980617) to (8.4115667 7.4378597 5.9980617) with tilt (-0.0011215728 -0.27876001 -0.00077358314) triclinic box = (-8.4115667 -7.4378597 -5.9980617) to (8.4115667 7.4378597 5.9980617) with tilt (-0.0011218536 -0.27876001 -0.00077358314) triclinic box = (-8.4115667 -7.4378597 -5.9980617) to (8.4115667 7.4378597 5.9980617) with tilt (-0.0011218536 -0.27882981 -0.00077358314) triclinic box = (-8.4115667 -7.4378597 -5.9980617) to (8.4115667 7.4378597 5.9980617) with tilt (-0.0011218536 -0.27882981 -0.00077377683) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188951 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020592339 estimated relative force accuracy = 6.2013218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.027721679 -3.8229347 -1983.4004 1235.2162 -1050.8591 50.098378 -2323.9305 41.462067 -88.15897 -1957.464 1219.0636 -1037.1173 49.443255 -2293.5411 40.919879 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 7.4397214548355785624 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 7.4397214548355785624 z final -5.9995631342757187454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 7.4397214548355785624 z final -5.9995631342757187454 5.9995631342757187454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 7.4397214548355785624 z final -5.9995631342757187454 5.9995631342757187454 xy final -0.0011221344186710694932 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 7.4397214548355785624 z final -5.9995631342757187454 5.9995631342757187454 xy final -0.0011221344186710694932 xz final -0.27889960066799296401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4136721840782140447 8.4136721840782140447 y final -7.4397214548355785624 7.4397214548355785624 z final -5.9995631342757187454 5.9995631342757187454 xy final -0.0011221344186710694932 xz final -0.27889960066799296401 yz final -0.00077397051261502054515 remap Changing box ... triclinic box = (-8.4136722 -7.4378597 -5.9980617) to (8.4136722 7.4378597 5.9980617) with tilt (-0.0011218536 -0.27882981 -0.00077377683) triclinic box = (-8.4136722 -7.4397215 -5.9980617) to (8.4136722 7.4397215 5.9980617) with tilt (-0.0011218536 -0.27882981 -0.00077377683) triclinic box = (-8.4136722 -7.4397215 -5.9995631) to (8.4136722 7.4397215 5.9995631) with tilt (-0.0011218536 -0.27882981 -0.00077377683) triclinic box = (-8.4136722 -7.4397215 -5.9995631) to (8.4136722 7.4397215 5.9995631) with tilt (-0.0011221344 -0.27882981 -0.00077377683) triclinic box = (-8.4136722 -7.4397215 -5.9995631) to (8.4136722 7.4397215 5.9995631) with tilt (-0.0011221344 -0.2788996 -0.00077377683) triclinic box = (-8.4136722 -7.4397215 -5.9995631) to (8.4136722 7.4397215 5.9995631) with tilt (-0.0011221344 -0.2788996 -0.00077397051) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187719 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002060635 estimated relative force accuracy = 6.2055411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.022236504 -3.8229211 -2728.4375 490.50066 -1793.4044 50.211191 -2324.0291 41.532821 -88.158655 -2692.7584 484.08651 -1769.9526 49.554593 -2293.6384 40.989707 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 7.4415832469914429126 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 7.4415832469914429126 z final -6.0010645264514632657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 7.4415832469914429126 z final -6.0010645264514632657 6.0010645264514632657 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 7.4415832469914429126 z final -6.0010645264514632657 6.0010645264514632657 xy final -0.0011224152330901564223 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 7.4415832469914429126 z final -6.0010645264514632657 6.0010645264514632657 xy final -0.0011224152330901564223 xz final -0.27896939536285481065 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4157777076478037515 8.4157777076478037515 y final -7.4415832469914429126 7.4415832469914429126 z final -6.0010645264514632657 6.0010645264514632657 xy final -0.0011224152330901564223 xz final -0.27896939536285481065 yz final -0.00077416419892948880408 remap Changing box ... triclinic box = (-8.4157777 -7.4397215 -5.9995631) to (8.4157777 7.4397215 5.9995631) with tilt (-0.0011221344 -0.2788996 -0.00077397051) triclinic box = (-8.4157777 -7.4415832 -5.9995631) to (8.4157777 7.4415832 5.9995631) with tilt (-0.0011221344 -0.2788996 -0.00077397051) triclinic box = (-8.4157777 -7.4415832 -6.0010645) to (8.4157777 7.4415832 6.0010645) with tilt (-0.0011221344 -0.2788996 -0.00077397051) triclinic box = (-8.4157777 -7.4415832 -6.0010645) to (8.4157777 7.4415832 6.0010645) with tilt (-0.0011224152 -0.2788996 -0.00077397051) triclinic box = (-8.4157777 -7.4415832 -6.0010645) to (8.4157777 7.4415832 6.0010645) with tilt (-0.0011224152 -0.2789694 -0.00077397051) triclinic box = (-8.4157777 -7.4415832 -6.0010645) to (8.4157777 7.4415832 6.0010645) with tilt (-0.0011224152 -0.2789694 -0.0007741642) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186488 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020620369 estimated relative force accuracy = 6.2097629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.016751131 -3.8229037 -3470.817 -253.39825 -2537.9294 50.227172 -2325.2792 41.542525 -88.158255 -3425.43 -250.08462 -2504.7416 49.570365 -2294.8721 40.999284 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 7.4434450391473090392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 7.4434450391473090392 z final -6.0025659186272086743 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 7.4434450391473090392 z final -6.0025659186272086743 6.0025659186272086743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 7.4434450391473090392 z final -6.0025659186272086743 6.0025659186272086743 xy final -0.0011226960475092433514 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 7.4434450391473090392 z final -6.0025659186272086743 6.0025659186272086743 xy final -0.0011226960475092433514 xz final -0.2790391900577167128 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4178832312173934582 8.4178832312173934582 y final -7.4434450391473090392 7.4434450391473090392 z final -6.0025659186272086743 6.0025659186272086743 xy final -0.0011226960475092433514 xz final -0.2790391900577167128 yz final -0.00077435788524395706301 remap Changing box ... triclinic box = (-8.4178832 -7.4415832 -6.0010645) to (8.4178832 7.4415832 6.0010645) with tilt (-0.0011224152 -0.2789694 -0.0007741642) triclinic box = (-8.4178832 -7.443445 -6.0010645) to (8.4178832 7.443445 6.0010645) with tilt (-0.0011224152 -0.2789694 -0.0007741642) triclinic box = (-8.4178832 -7.443445 -6.0025659) to (8.4178832 7.443445 6.0025659) with tilt (-0.0011224152 -0.2789694 -0.0007741642) triclinic box = (-8.4178832 -7.443445 -6.0025659) to (8.4178832 7.443445 6.0025659) with tilt (-0.001122696 -0.2789694 -0.0007741642) triclinic box = (-8.4178832 -7.443445 -6.0025659) to (8.4178832 7.443445 6.0025659) with tilt (-0.001122696 -0.27903919 -0.0007741642) triclinic box = (-8.4178832 -7.443445 -6.0025659) to (8.4178832 7.443445 6.0025659) with tilt (-0.001122696 -0.27903919 -0.00077435789) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185257 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020634397 estimated relative force accuracy = 6.2139873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.01126493 -3.8228878 -4214.9945 -996.72787 -3281.9855 50.246637 -2325.7125 41.558998 -88.157887 -4159.8761 -983.69392 -3239.0678 49.589575 -2295.2997 41.015542 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 7.4453068313031733894 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 7.4453068313031733894 z final -6.0040673108029531946 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 7.4453068313031733894 z final -6.0040673108029531946 6.0040673108029531946 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 7.4453068313031733894 z final -6.0040673108029531946 6.0040673108029531946 xy final -0.0011229768619283300637 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 7.4453068313031733894 z final -6.0040673108029531946 6.0040673108029531946 xy final -0.0011229768619283300637 xz final -0.27910898475257855944 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4199887547869813886 8.4199887547869813886 y final -7.4453068313031733894 7.4453068313031733894 z final -6.0040673108029531946 6.0040673108029531946 xy final -0.0011229768619283300637 xz final -0.27910898475257855944 yz final -0.00077455157155842532194 remap Changing box ... triclinic box = (-8.4199888 -7.443445 -6.0025659) to (8.4199888 7.443445 6.0025659) with tilt (-0.001122696 -0.27903919 -0.00077435789) triclinic box = (-8.4199888 -7.4453068 -6.0025659) to (8.4199888 7.4453068 6.0025659) with tilt (-0.001122696 -0.27903919 -0.00077435789) triclinic box = (-8.4199888 -7.4453068 -6.0040673) to (8.4199888 7.4453068 6.0040673) with tilt (-0.001122696 -0.27903919 -0.00077435789) triclinic box = (-8.4199888 -7.4453068 -6.0040673) to (8.4199888 7.4453068 6.0040673) with tilt (-0.0011229769 -0.27903919 -0.00077435789) triclinic box = (-8.4199888 -7.4453068 -6.0040673) to (8.4199888 7.4453068 6.0040673) with tilt (-0.0011229769 -0.27910898 -0.00077435789) triclinic box = (-8.4199888 -7.4453068 -6.0040673) to (8.4199888 7.4453068 6.0040673) with tilt (-0.0011229769 -0.27910898 -0.00077455157) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184026 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020648432 estimated relative force accuracy = 6.2182141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.0057790224 -3.8228651 -4958.4978 -1738.7676 -4024.5173 50.262216 -2326.0182 41.569784 -88.157365 -4893.6569 -1716.0302 -3971.8898 49.604951 -2295.6015 41.026187 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 7.4471686234590377396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 7.4471686234590377396 z final -6.0055687029786977149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 7.4471686234590377396 z final -6.0055687029786977149 6.0055687029786977149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 7.4471686234590377396 z final -6.0055687029786977149 6.0055687029786977149 xy final -0.0011232576763474169928 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 7.4471686234590377396 z final -6.0055687029786977149 6.0055687029786977149 xy final -0.0011232576763474169928 xz final -0.27917877944744040608 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4220942783565710954 8.4220942783565710954 y final -7.4471686234590377396 7.4471686234590377396 z final -6.0055687029786977149 6.0055687029786977149 xy final -0.0011232576763474169928 xz final -0.27917877944744040608 yz final -0.00077474525787289347245 remap Changing box ... triclinic box = (-8.4220943 -7.4453068 -6.0040673) to (8.4220943 7.4453068 6.0040673) with tilt (-0.0011229769 -0.27910898 -0.00077455157) triclinic box = (-8.4220943 -7.4471686 -6.0040673) to (8.4220943 7.4471686 6.0040673) with tilt (-0.0011229769 -0.27910898 -0.00077455157) triclinic box = (-8.4220943 -7.4471686 -6.0055687) to (8.4220943 7.4471686 6.0055687) with tilt (-0.0011229769 -0.27910898 -0.00077455157) triclinic box = (-8.4220943 -7.4471686 -6.0055687) to (8.4220943 7.4471686 6.0055687) with tilt (-0.0011232577 -0.27910898 -0.00077455157) triclinic box = (-8.4220943 -7.4471686 -6.0055687) to (8.4220943 7.4471686 6.0055687) with tilt (-0.0011232577 -0.27917878 -0.00077455157) triclinic box = (-8.4220943 -7.4471686 -6.0055687) to (8.4220943 7.4471686 6.0055687) with tilt (-0.0011232577 -0.27917878 -0.00077474526) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182795 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020662476 estimated relative force accuracy = 6.2224434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.00072204629 -3.822839 -5701.1623 -2480.447 -4767.0756 50.271336 -2326.4241 41.584115 -88.156762 -5626.6098 -2448.0108 -4704.7378 49.613951 -2296.0021 41.040331 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 7.4490304156149029779 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 7.4490304156149029779 z final -6.0070700951544431234 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 7.4490304156149029779 z final -6.0070700951544431234 6.0070700951544431234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 7.4490304156149029779 z final -6.0070700951544431234 6.0070700951544431234 xy final -0.0011235384907665039219 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 7.4490304156149029779 z final -6.0070700951544431234 6.0070700951544431234 xy final -0.0011235384907665039219 xz final -0.27924857414230230823 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4241998019261608022 8.4241998019261608022 y final -7.4490304156149029779 7.4490304156149029779 z final -6.0070700951544431234 6.0070700951544431234 xy final -0.0011235384907665039219 xz final -0.27924857414230230823 yz final -0.00077493894418736173138 remap Changing box ... triclinic box = (-8.4241998 -7.4471686 -6.0055687) to (8.4241998 7.4471686 6.0055687) with tilt (-0.0011232577 -0.27917878 -0.00077474526) triclinic box = (-8.4241998 -7.4490304 -6.0055687) to (8.4241998 7.4490304 6.0055687) with tilt (-0.0011232577 -0.27917878 -0.00077474526) triclinic box = (-8.4241998 -7.4490304 -6.0070701) to (8.4241998 7.4490304 6.0070701) with tilt (-0.0011232577 -0.27917878 -0.00077474526) triclinic box = (-8.4241998 -7.4490304 -6.0070701) to (8.4241998 7.4490304 6.0070701) with tilt (-0.0011235385 -0.27917878 -0.00077474526) triclinic box = (-8.4241998 -7.4490304 -6.0070701) to (8.4241998 7.4490304 6.0070701) with tilt (-0.0011235385 -0.27924857 -0.00077474526) triclinic box = (-8.4241998 -7.4490304 -6.0070701) to (8.4241998 7.4490304 6.0070701) with tilt (-0.0011235385 -0.27924857 -0.00077493894) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28801579 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028573073 estimated relative force accuracy = 8.6046961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.0052305579 -3.822806 -6442.405 -3221.5809 -5508.7512 50.263604 -2327.165 41.612243 -88.156001 -6358.1593 -3179.4532 -5436.7148 49.60632 -2296.7333 41.06809 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 7.45089220777076644 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 7.45089220777076644 z final -6.0085714873301867556 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 7.45089220777076644 z final -6.0085714873301867556 6.0085714873301867556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 7.45089220777076644 z final -6.0085714873301867556 6.0085714873301867556 xy final -0.0011238193051855906342 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 7.45089220777076644 z final -6.0085714873301867556 6.0085714873301867556 xy final -0.0011238193051855906342 xz final -0.27931836883716409936 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4263053254957487326 8.4263053254957487326 y final -7.45089220777076644 7.45089220777076644 z final -6.0085714873301867556 6.0085714873301867556 xy final -0.0011238193051855906342 xz final -0.27931836883716409936 yz final -0.00077513263050182988189 remap Changing box ... triclinic box = (-8.4263053 -7.4490304 -6.0070701) to (8.4263053 7.4490304 6.0070701) with tilt (-0.0011235385 -0.27924857 -0.00077493894) triclinic box = (-8.4263053 -7.4508922 -6.0070701) to (8.4263053 7.4508922 6.0070701) with tilt (-0.0011235385 -0.27924857 -0.00077493894) triclinic box = (-8.4263053 -7.4508922 -6.0085715) to (8.4263053 7.4508922 6.0085715) with tilt (-0.0011235385 -0.27924857 -0.00077493894) triclinic box = (-8.4263053 -7.4508922 -6.0085715) to (8.4263053 7.4508922 6.0085715) with tilt (-0.0011238193 -0.27924857 -0.00077493894) triclinic box = (-8.4263053 -7.4508922 -6.0085715) to (8.4263053 7.4508922 6.0085715) with tilt (-0.0011238193 -0.27931837 -0.00077493894) triclinic box = (-8.4263053 -7.4508922 -6.0085715) to (8.4263053 7.4508922 6.0085715) with tilt (-0.0011238193 -0.27931837 -0.00077513263) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180333 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020690589 estimated relative force accuracy = 6.2309094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.01068587 -3.8227696 -7183.2555 -3961.44 -6249.4788 50.281047 -2327.6982 41.628191 -88.155161 -7089.322 -3909.6373 -6167.756 49.623535 -2297.2595 41.08383 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 7.4527539999266325665 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 7.4527539999266325665 z final -6.0100728795059321641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 7.4527539999266325665 z final -6.0100728795059321641 6.0100728795059321641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 7.4527539999266325665 z final -6.0100728795059321641 6.0100728795059321641 xy final -0.0011241001196046775633 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 7.4527539999266325665 z final -6.0100728795059321641 6.0100728795059321641 xy final -0.0011241001196046775633 xz final -0.27938816353202600151 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4284108490653384393 8.4284108490653384393 y final -7.4527539999266325665 7.4527539999266325665 z final -6.0100728795059321641 6.0100728795059321641 xy final -0.0011241001196046775633 xz final -0.27938816353202600151 yz final -0.00077532631681629814082 remap Changing box ... triclinic box = (-8.4284108 -7.4508922 -6.0085715) to (8.4284108 7.4508922 6.0085715) with tilt (-0.0011238193 -0.27931837 -0.00077513263) triclinic box = (-8.4284108 -7.452754 -6.0085715) to (8.4284108 7.452754 6.0085715) with tilt (-0.0011238193 -0.27931837 -0.00077513263) triclinic box = (-8.4284108 -7.452754 -6.0100729) to (8.4284108 7.452754 6.0100729) with tilt (-0.0011238193 -0.27931837 -0.00077513263) triclinic box = (-8.4284108 -7.452754 -6.0100729) to (8.4284108 7.452754 6.0100729) with tilt (-0.0011241001 -0.27931837 -0.00077513263) triclinic box = (-8.4284108 -7.452754 -6.0100729) to (8.4284108 7.452754 6.0100729) with tilt (-0.0011241001 -0.27938816 -0.00077513263) triclinic box = (-8.4284108 -7.452754 -6.0100729) to (8.4284108 7.452754 6.0100729) with tilt (-0.0011241001 -0.27938816 -0.00077532632) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179102 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020704658 estimated relative force accuracy = 6.2351462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.01617405 -3.8227282 -7923.5801 -4700.8521 -6989.6173 50.323212 -2328.2814 41.628622 -88.154207 -7819.9656 -4639.3803 -6898.2159 49.665149 -2297.835 41.084256 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 7.4546157920824960286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 7.4546157920824960286 z final -6.0115742716816757962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 7.4546157920824960286 z final -6.0115742716816757962 6.0115742716816757962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 7.4546157920824960286 z final -6.0115742716816757962 6.0115742716816757962 xy final -0.0011243809340237642756 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 7.4546157920824960286 z final -6.0115742716816757962 6.0115742716816757962 xy final -0.0011243809340237642756 xz final -0.27945795822688779264 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4305163726349263698 8.4305163726349263698 y final -7.4546157920824960286 7.4546157920824960286 z final -6.0115742716816757962 6.0115742716816757962 xy final -0.0011243809340237642756 xz final -0.27945795822688779264 yz final -0.00077552000313076629133 remap Changing box ... triclinic box = (-8.4305164 -7.452754 -6.0100729) to (8.4305164 7.452754 6.0100729) with tilt (-0.0011241001 -0.27938816 -0.00077532632) triclinic box = (-8.4305164 -7.4546158 -6.0100729) to (8.4305164 7.4546158 6.0100729) with tilt (-0.0011241001 -0.27938816 -0.00077532632) triclinic box = (-8.4305164 -7.4546158 -6.0115743) to (8.4305164 7.4546158 6.0115743) with tilt (-0.0011241001 -0.27938816 -0.00077532632) triclinic box = (-8.4305164 -7.4546158 -6.0115743) to (8.4305164 7.4546158 6.0115743) with tilt (-0.0011243809 -0.27938816 -0.00077532632) triclinic box = (-8.4305164 -7.4546158 -6.0115743) to (8.4305164 7.4546158 6.0115743) with tilt (-0.0011243809 -0.27945796 -0.00077532632) triclinic box = (-8.4305164 -7.4546158 -6.0115743) to (8.4305164 7.4546158 6.0115743) with tilt (-0.0011243809 -0.27945796 -0.00077552) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177871 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020718735 estimated relative force accuracy = 6.2393855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.021662117 -3.8226828 -8663.2896 -5439.5921 -7729.2685 50.328307 -2328.7237 41.63287 -88.153161 -8550.0021 -5368.46 -7628.1949 49.670178 -2298.2716 41.088449 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89766 ave 89766 max 89766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89766 Ave neighs/atom = 415.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 7.456477584238361267 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 7.456477584238361267 z final -6.0130756638574212047 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 7.456477584238361267 z final -6.0130756638574212047 6.0130756638574212047 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 7.456477584238361267 z final -6.0130756638574212047 6.0130756638574212047 xy final -0.0011246617484428512047 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 7.456477584238361267 z final -6.0130756638574212047 6.0130756638574212047 xy final -0.0011246617484428512047 xz final -0.27952775292174969479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4326218962045160765 8.4326218962045160765 y final -7.456477584238361267 7.456477584238361267 z final -6.0130756638574212047 6.0130756638574212047 xy final -0.0011246617484428512047 xz final -0.27952775292174969479 yz final -0.00077571368944523455026 remap Changing box ... triclinic box = (-8.4326219 -7.4546158 -6.0115743) to (8.4326219 7.4546158 6.0115743) with tilt (-0.0011243809 -0.27945796 -0.00077552) triclinic box = (-8.4326219 -7.4564776 -6.0115743) to (8.4326219 7.4564776 6.0115743) with tilt (-0.0011243809 -0.27945796 -0.00077552) triclinic box = (-8.4326219 -7.4564776 -6.0130757) to (8.4326219 7.4564776 6.0130757) with tilt (-0.0011243809 -0.27945796 -0.00077552) triclinic box = (-8.4326219 -7.4564776 -6.0130757) to (8.4326219 7.4564776 6.0130757) with tilt (-0.0011246617 -0.27945796 -0.00077552) triclinic box = (-8.4326219 -7.4564776 -6.0130757) to (8.4326219 7.4564776 6.0130757) with tilt (-0.0011246617 -0.27952775 -0.00077552) triclinic box = (-8.4326219 -7.4564776 -6.0130757) to (8.4326219 7.4564776 6.0130757) with tilt (-0.0011246617 -0.27952775 -0.00077571369) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176641 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020732821 estimated relative force accuracy = 6.2436273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.027150808 -3.8226326 -9402.2593 -6177.6292 -8468.1091 50.352802 -2329.1475 41.654227 -88.152002 -9279.3085 -6096.846 -8357.3739 49.694352 -2298.6899 41.109526 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 7.4583393763942265053 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 7.4583393763942265053 z final -6.0145770560331657251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 7.4583393763942265053 z final -6.0145770560331657251 6.0145770560331657251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 7.4583393763942265053 z final -6.0145770560331657251 6.0145770560331657251 xy final -0.0011249425628619381338 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 7.4583393763942265053 z final -6.0145770560331657251 6.0145770560331657251 xy final -0.0011249425628619381338 xz final -0.27959754761661159694 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4347274197741057833 8.4347274197741057833 y final -7.4583393763942265053 7.4583393763942265053 z final -6.0145770560331657251 6.0145770560331657251 xy final -0.0011249425628619381338 xz final -0.27959754761661159694 yz final -0.00077590737575970280919 remap Changing box ... triclinic box = (-8.4347274 -7.4564776 -6.0130757) to (8.4347274 7.4564776 6.0130757) with tilt (-0.0011246617 -0.27952775 -0.00077571369) triclinic box = (-8.4347274 -7.4583394 -6.0130757) to (8.4347274 7.4583394 6.0130757) with tilt (-0.0011246617 -0.27952775 -0.00077571369) triclinic box = (-8.4347274 -7.4583394 -6.0145771) to (8.4347274 7.4583394 6.0145771) with tilt (-0.0011246617 -0.27952775 -0.00077571369) triclinic box = (-8.4347274 -7.4583394 -6.0145771) to (8.4347274 7.4583394 6.0145771) with tilt (-0.0011249426 -0.27952775 -0.00077571369) triclinic box = (-8.4347274 -7.4583394 -6.0145771) to (8.4347274 7.4583394 6.0145771) with tilt (-0.0011249426 -0.27959755 -0.00077571369) triclinic box = (-8.4347274 -7.4583394 -6.0145771) to (8.4347274 7.4583394 6.0145771) with tilt (-0.0011249426 -0.27959755 -0.00077590738) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917541 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020746914 estimated relative force accuracy = 6.2478716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.032639949 -3.8225781 -10140.574 -6915.003 -9206.2608 50.364163 -2329.5956 41.663495 -88.150745 -10007.969 -6824.5774 -9085.873 49.705564 -2299.1321 41.118673 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89676 ave 89676 max 89676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89676 Ave neighs/atom = 415.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 7.4602011685500908555 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 7.4602011685500908555 z final -6.0160784482089102454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 7.4602011685500908555 z final -6.0160784482089102454 6.0160784482089102454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 7.4602011685500908555 z final -6.0160784482089102454 6.0160784482089102454 xy final -0.0011252233772810248461 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 7.4602011685500908555 z final -6.0160784482089102454 6.0160784482089102454 xy final -0.0011252233772810248461 xz final -0.27966734231147338807 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4368329433436937137 8.4368329433436937137 y final -7.4602011685500908555 7.4602011685500908555 z final -6.0160784482089102454 6.0160784482089102454 xy final -0.0011252233772810248461 xz final -0.27966734231147338807 yz final -0.0007761010620741709597 remap Changing box ... triclinic box = (-8.4368329 -7.4583394 -6.0145771) to (8.4368329 7.4583394 6.0145771) with tilt (-0.0011249426 -0.27959755 -0.00077590738) triclinic box = (-8.4368329 -7.4602012 -6.0145771) to (8.4368329 7.4602012 6.0145771) with tilt (-0.0011249426 -0.27959755 -0.00077590738) triclinic box = (-8.4368329 -7.4602012 -6.0160784) to (8.4368329 7.4602012 6.0160784) with tilt (-0.0011249426 -0.27959755 -0.00077590738) triclinic box = (-8.4368329 -7.4602012 -6.0160784) to (8.4368329 7.4602012 6.0160784) with tilt (-0.0011252234 -0.27959755 -0.00077590738) triclinic box = (-8.4368329 -7.4602012 -6.0160784) to (8.4368329 7.4602012 6.0160784) with tilt (-0.0011252234 -0.27966734 -0.00077590738) triclinic box = (-8.4368329 -7.4602012 -6.0160784) to (8.4368329 7.4602012 6.0160784) with tilt (-0.0011252234 -0.27966734 -0.00077610106) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917418 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020761016 estimated relative force accuracy = 6.2521184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.038128996 -3.8225173 -10878.013 -7651.3176 -9943.5923 50.380128 -2329.9509 41.675118 -88.149343 -10735.764 -7551.2633 -9813.5626 49.72132 -2299.4827 41.130144 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 7.4620629607059560939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 7.4620629607059560939 z final -6.0175798403846547657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 7.4620629607059560939 z final -6.0175798403846547657 6.0175798403846547657 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 7.4620629607059560939 z final -6.0175798403846547657 6.0175798403846547657 xy final -0.0011255041917001117752 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 7.4620629607059560939 z final -6.0175798403846547657 6.0175798403846547657 xy final -0.0011255041917001117752 xz final -0.27973713700633529022 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4389384669132834205 8.4389384669132834205 y final -7.4620629607059560939 7.4620629607059560939 z final -6.0175798403846547657 6.0175798403846547657 xy final -0.0011255041917001117752 xz final -0.27973713700633529022 yz final -0.00077629474838863921863 remap Changing box ... triclinic box = (-8.4389385 -7.4602012 -6.0160784) to (8.4389385 7.4602012 6.0160784) with tilt (-0.0011252234 -0.27966734 -0.00077610106) triclinic box = (-8.4389385 -7.462063 -6.0160784) to (8.4389385 7.462063 6.0160784) with tilt (-0.0011252234 -0.27966734 -0.00077610106) triclinic box = (-8.4389385 -7.462063 -6.0175798) to (8.4389385 7.462063 6.0175798) with tilt (-0.0011252234 -0.27966734 -0.00077610106) triclinic box = (-8.4389385 -7.462063 -6.0175798) to (8.4389385 7.462063 6.0175798) with tilt (-0.0011255042 -0.27966734 -0.00077610106) triclinic box = (-8.4389385 -7.462063 -6.0175798) to (8.4389385 7.462063 6.0175798) with tilt (-0.0011255042 -0.27973714 -0.00077610106) triclinic box = (-8.4389385 -7.462063 -6.0175798) to (8.4389385 7.462063 6.0175798) with tilt (-0.0011255042 -0.27973714 -0.00077629475) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172949 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020775127 estimated relative force accuracy = 6.2563677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.043618877 -3.8224523 -11614.673 -8387.1775 -10680.198 50.385426 -2330.4079 41.685797 -88.147844 -11462.791 -8277.5006 -10540.536 49.726549 -2299.9338 41.140683 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89478 ave 89478 max 89478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89478 Ave neighs/atom = 414.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 7.4639247528618213323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 7.4639247528618213323 z final -6.0190812325604001742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 7.4639247528618213323 z final -6.0190812325604001742 6.0190812325604001742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 7.4639247528618213323 z final -6.0190812325604001742 6.0190812325604001742 xy final -0.0011257850061191987043 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 7.4639247528618213323 z final -6.0190812325604001742 6.0190812325604001742 xy final -0.0011257850061191987043 xz final -0.27980693170119719237 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4410439904828749036 8.4410439904828749036 y final -7.4639247528618213323 7.4639247528618213323 z final -6.0190812325604001742 6.0190812325604001742 xy final -0.0011257850061191987043 xz final -0.27980693170119719237 yz final -0.00077648843470310758598 remap Changing box ... triclinic box = (-8.441044 -7.462063 -6.0175798) to (8.441044 7.462063 6.0175798) with tilt (-0.0011255042 -0.27973714 -0.00077629475) triclinic box = (-8.441044 -7.4639248 -6.0175798) to (8.441044 7.4639248 6.0175798) with tilt (-0.0011255042 -0.27973714 -0.00077629475) triclinic box = (-8.441044 -7.4639248 -6.0190812) to (8.441044 7.4639248 6.0190812) with tilt (-0.0011255042 -0.27973714 -0.00077629475) triclinic box = (-8.441044 -7.4639248 -6.0190812) to (8.441044 7.4639248 6.0190812) with tilt (-0.001125785 -0.27973714 -0.00077629475) triclinic box = (-8.441044 -7.4639248 -6.0190812) to (8.441044 7.4639248 6.0190812) with tilt (-0.001125785 -0.27980693 -0.00077629475) triclinic box = (-8.441044 -7.4639248 -6.0190812) to (8.441044 7.4639248 6.0190812) with tilt (-0.001125785 -0.27980693 -0.00077648843) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171719 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020789245 estimated relative force accuracy = 6.2606195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.049109273 -3.822383 -12350.785 -9122.2898 -11416.143 50.418326 -2330.8311 41.703088 -88.146247 -12189.277 -9003 -11266.858 49.759019 -2300.3514 41.157748 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89316 ave 89316 max 89316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89316 Ave neighs/atom = 413.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 7.4657865450176847943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 7.4657865450176847943 z final -6.0205826247361438064 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 7.4657865450176847943 z final -6.0205826247361438064 6.0205826247361438064 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 7.4657865450176847943 z final -6.0205826247361438064 6.0205826247361438064 xy final -0.0011260658205382854165 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 7.4657865450176847943 z final -6.0205826247361438064 6.0205826247361438064 xy final -0.0011260658205382854165 xz final -0.2798767263960589835 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.443149514052462834 8.443149514052462834 y final -7.4657865450176847943 7.4657865450176847943 z final -6.0205826247361438064 6.0205826247361438064 xy final -0.0011260658205382854165 xz final -0.2798767263960589835 yz final -0.00077668212101757562807 remap Changing box ... triclinic box = (-8.4431495 -7.4639248 -6.0190812) to (8.4431495 7.4639248 6.0190812) with tilt (-0.001125785 -0.27980693 -0.00077648843) triclinic box = (-8.4431495 -7.4657865 -6.0190812) to (8.4431495 7.4657865 6.0190812) with tilt (-0.001125785 -0.27980693 -0.00077648843) triclinic box = (-8.4431495 -7.4657865 -6.0205826) to (8.4431495 7.4657865 6.0205826) with tilt (-0.001125785 -0.27980693 -0.00077648843) triclinic box = (-8.4431495 -7.4657865 -6.0205826) to (8.4431495 7.4657865 6.0205826) with tilt (-0.0011260658 -0.27980693 -0.00077648843) triclinic box = (-8.4431495 -7.4657865 -6.0205826) to (8.4431495 7.4657865 6.0205826) with tilt (-0.0011260658 -0.27987673 -0.00077648843) triclinic box = (-8.4431495 -7.4657865 -6.0205826) to (8.4431495 7.4657865 6.0205826) with tilt (-0.0011260658 -0.27987673 -0.00077668212) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170488 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020803372 estimated relative force accuracy = 6.2648738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.05460016 -3.8223087 -13086.178 -9856.6097 -12151.34 50.424229 -2331.3068 41.712201 -88.144533 -12915.054 -9727.7175 -11992.44 49.764845 -2300.8209 41.166741 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89226 ave 89226 max 89226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89226 Ave neighs/atom = 413.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 7.4676483371735500327 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 7.4676483371735500327 z final -6.0220840169118892149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 7.4676483371735500327 z final -6.0220840169118892149 6.0220840169118892149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 7.4676483371735500327 z final -6.0220840169118892149 6.0220840169118892149 xy final -0.0011263466349573723457 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 7.4676483371735500327 z final -6.0220840169118892149 6.0220840169118892149 xy final -0.0011263466349573723457 xz final -0.27994652109092088565 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4452550376220525408 8.4452550376220525408 y final -7.4676483371735500327 7.4676483371735500327 z final -6.0220840169118892149 6.0220840169118892149 xy final -0.0011263466349573723457 xz final -0.27994652109092088565 yz final -0.00077687580733204399542 remap Changing box ... triclinic box = (-8.445255 -7.4657865 -6.0205826) to (8.445255 7.4657865 6.0205826) with tilt (-0.0011260658 -0.27987673 -0.00077668212) triclinic box = (-8.445255 -7.4676483 -6.0205826) to (8.445255 7.4676483 6.0205826) with tilt (-0.0011260658 -0.27987673 -0.00077668212) triclinic box = (-8.445255 -7.4676483 -6.022084) to (8.445255 7.4676483 6.022084) with tilt (-0.0011260658 -0.27987673 -0.00077668212) triclinic box = (-8.445255 -7.4676483 -6.022084) to (8.445255 7.4676483 6.022084) with tilt (-0.0011263466 -0.27987673 -0.00077668212) triclinic box = (-8.445255 -7.4676483 -6.022084) to (8.445255 7.4676483 6.022084) with tilt (-0.0011263466 -0.27994652 -0.00077668212) triclinic box = (-8.445255 -7.4676483 -6.022084) to (8.445255 7.4676483 6.022084) with tilt (-0.0011263466 -0.27994652 -0.00077687581) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169258 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020817508 estimated relative force accuracy = 6.2691306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.060093109 -3.8222269 -13820.102 -10589.972 -12884.665 50.439639 -2332.5373 41.729344 -88.142648 -13639.38 -10451.49 -12716.176 49.780053 -2302.0353 41.183661 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89154 ave 89154 max 89154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89154 Ave neighs/atom = 412.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 7.4695101293294143829 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 7.4695101293294143829 z final -6.023585409087632847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 7.4695101293294143829 z final -6.023585409087632847 6.023585409087632847 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 7.4695101293294143829 z final -6.023585409087632847 6.023585409087632847 xy final -0.0011266274493764590579 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 7.4695101293294143829 z final -6.023585409087632847 6.023585409087632847 xy final -0.0011266274493764590579 xz final -0.28001631578578267678 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4473605611916404712 8.4473605611916404712 y final -7.4695101293294143829 7.4695101293294143829 z final -6.023585409087632847 6.023585409087632847 xy final -0.0011266274493764590579 xz final -0.28001631578578267678 yz final -0.00077706949364651203751 remap Changing box ... triclinic box = (-8.4473606 -7.4676483 -6.022084) to (8.4473606 7.4676483 6.022084) with tilt (-0.0011263466 -0.27994652 -0.00077687581) triclinic box = (-8.4473606 -7.4695101 -6.022084) to (8.4473606 7.4695101 6.022084) with tilt (-0.0011263466 -0.27994652 -0.00077687581) triclinic box = (-8.4473606 -7.4695101 -6.0235854) to (8.4473606 7.4695101 6.0235854) with tilt (-0.0011263466 -0.27994652 -0.00077687581) triclinic box = (-8.4473606 -7.4695101 -6.0235854) to (8.4473606 7.4695101 6.0235854) with tilt (-0.0011266274 -0.27994652 -0.00077687581) triclinic box = (-8.4473606 -7.4695101 -6.0235854) to (8.4473606 7.4695101 6.0235854) with tilt (-0.0011266274 -0.28001632 -0.00077687581) triclinic box = (-8.4473606 -7.4695101 -6.0235854) to (8.4473606 7.4695101 6.0235854) with tilt (-0.0011266274 -0.28001632 -0.00077706949) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168028 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020831651 estimated relative force accuracy = 6.2733898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.065584673 -3.8221426 -14553.901 -11322.819 -13618.376 50.453532 -2333.0116 41.737981 -88.140703 -14363.584 -11174.753 -13440.292 49.793764 -2302.5035 41.192184 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89136 ave 89136 max 89136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89136 Ave neighs/atom = 412.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 7.4713719214852796213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 7.4713719214852796213 z final -6.0250868012633782556 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 7.4713719214852796213 z final -6.0250868012633782556 6.0250868012633782556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 7.4713719214852796213 z final -6.0250868012633782556 6.0250868012633782556 xy final -0.001126908263795545987 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 7.4713719214852796213 z final -6.0250868012633782556 6.0250868012633782556 xy final -0.001126908263795545987 xz final -0.28008611048064457894 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4494660847612301779 8.4494660847612301779 y final -7.4713719214852796213 7.4713719214852796213 z final -6.0250868012633782556 6.0250868012633782556 xy final -0.001126908263795545987 xz final -0.28008611048064457894 yz final -0.00077726317996098040486 remap Changing box ... triclinic box = (-8.4494661 -7.4695101 -6.0235854) to (8.4494661 7.4695101 6.0235854) with tilt (-0.0011266274 -0.28001632 -0.00077706949) triclinic box = (-8.4494661 -7.4713719 -6.0235854) to (8.4494661 7.4713719 6.0235854) with tilt (-0.0011266274 -0.28001632 -0.00077706949) triclinic box = (-8.4494661 -7.4713719 -6.0250868) to (8.4494661 7.4713719 6.0250868) with tilt (-0.0011266274 -0.28001632 -0.00077706949) triclinic box = (-8.4494661 -7.4713719 -6.0250868) to (8.4494661 7.4713719 6.0250868) with tilt (-0.0011269083 -0.28001632 -0.00077706949) triclinic box = (-8.4494661 -7.4713719 -6.0250868) to (8.4494661 7.4713719 6.0250868) with tilt (-0.0011269083 -0.28008611 -0.00077706949) triclinic box = (-8.4494661 -7.4713719 -6.0250868) to (8.4494661 7.4713719 6.0250868) with tilt (-0.0011269083 -0.28008611 -0.00077726318) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166798 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020845803 estimated relative force accuracy = 6.2776516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.071076874 -3.8220539 -15287.116 -12054.995 -14351.345 50.467002 -2333.4766 41.748312 -88.138658 -15087.21 -11897.355 -14163.676 49.807059 -2302.9624 41.202381 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89028 ave 89028 max 89028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89028 Ave neighs/atom = 412.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 7.4732337136411448597 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 7.4732337136411448597 z final -6.0265881934391236641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 7.4732337136411448597 z final -6.0265881934391236641 6.0265881934391236641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 7.4732337136411448597 z final -6.0265881934391236641 6.0265881934391236641 xy final -0.0011271890782146329162 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 7.4732337136411448597 z final -6.0265881934391236641 6.0265881934391236641 xy final -0.0011271890782146329162 xz final -0.28015590517550648109 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4515716083308198847 8.4515716083308198847 y final -7.4732337136411448597 7.4732337136411448597 z final -6.0265881934391236641 6.0265881934391236641 xy final -0.0011271890782146329162 xz final -0.28015590517550648109 yz final -0.00077745686627544866379 remap Changing box ... triclinic box = (-8.4515716 -7.4713719 -6.0250868) to (8.4515716 7.4713719 6.0250868) with tilt (-0.0011269083 -0.28008611 -0.00077726318) triclinic box = (-8.4515716 -7.4732337 -6.0250868) to (8.4515716 7.4732337 6.0250868) with tilt (-0.0011269083 -0.28008611 -0.00077726318) triclinic box = (-8.4515716 -7.4732337 -6.0265882) to (8.4515716 7.4732337 6.0265882) with tilt (-0.0011269083 -0.28008611 -0.00077726318) triclinic box = (-8.4515716 -7.4732337 -6.0265882) to (8.4515716 7.4732337 6.0265882) with tilt (-0.0011271891 -0.28008611 -0.00077726318) triclinic box = (-8.4515716 -7.4732337 -6.0265882) to (8.4515716 7.4732337 6.0265882) with tilt (-0.0011271891 -0.28015591 -0.00077726318) triclinic box = (-8.4515716 -7.4732337 -6.0265882) to (8.4515716 7.4732337 6.0265882) with tilt (-0.0011271891 -0.28015591 -0.00077745687) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165568 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020859963 estimated relative force accuracy = 6.2819159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.076568904 -3.8219602 -16019.518 -12786.453 -15083.635 50.485411 -2333.939 41.771456 -88.136498 -15810.035 -12619.248 -14886.39 49.825227 -2303.4187 41.225222 Loop time of 7.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88992 ave 88992 max 88992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88992 Ave neighs/atom = 412 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 7.4750955057970083217 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 7.4750955057970083217 z final -6.0280895856148672962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 7.4750955057970083217 z final -6.0280895856148672962 6.0280895856148672962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 7.4750955057970083217 z final -6.0280895856148672962 6.0280895856148672962 xy final -0.0011274698926337196284 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 7.4750955057970083217 z final -6.0280895856148672962 6.0280895856148672962 xy final -0.0011274698926337196284 xz final -0.28022569987036827222 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4536771319004078151 8.4536771319004078151 y final -7.4750955057970083217 7.4750955057970083217 z final -6.0280895856148672962 6.0280895856148672962 xy final -0.0011274698926337196284 xz final -0.28022569987036827222 yz final -0.0007776505525899168143 remap Changing box ... triclinic box = (-8.4536771 -7.4732337 -6.0265882) to (8.4536771 7.4732337 6.0265882) with tilt (-0.0011271891 -0.28015591 -0.00077745687) triclinic box = (-8.4536771 -7.4750955 -6.0265882) to (8.4536771 7.4750955 6.0265882) with tilt (-0.0011271891 -0.28015591 -0.00077745687) triclinic box = (-8.4536771 -7.4750955 -6.0280896) to (8.4536771 7.4750955 6.0280896) with tilt (-0.0011271891 -0.28015591 -0.00077745687) triclinic box = (-8.4536771 -7.4750955 -6.0280896) to (8.4536771 7.4750955 6.0280896) with tilt (-0.0011274699 -0.28015591 -0.00077745687) triclinic box = (-8.4536771 -7.4750955 -6.0280896) to (8.4536771 7.4750955 6.0280896) with tilt (-0.0011274699 -0.2802257 -0.00077745687) triclinic box = (-8.4536771 -7.4750955 -6.0280896) to (8.4536771 7.4750955 6.0280896) with tilt (-0.0011274699 -0.2802257 -0.00077765055) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164338 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020874132 estimated relative force accuracy = 6.2861827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.082060772 -3.8218594 -16750.921 -13516.164 -15814.825 50.269029 -2334.2676 41.751333 -88.134172 -16531.874 -13339.417 -15608.019 49.611675 -2303.743 41.205362 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88956 ave 88956 max 88956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88956 Ave neighs/atom = 411.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 7.4769572979528735601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 7.4769572979528735601 z final -6.0295909777906127047 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 7.4769572979528735601 z final -6.0295909777906127047 6.0295909777906127047 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 7.4769572979528735601 z final -6.0295909777906127047 6.0295909777906127047 xy final -0.0011277507070528065575 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 7.4769572979528735601 z final -6.0295909777906127047 6.0295909777906127047 xy final -0.0011277507070528065575 xz final -0.28029549456523017437 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4557826554699975219 8.4557826554699975219 y final -7.4769572979528735601 7.4769572979528735601 z final -6.0295909777906127047 6.0295909777906127047 xy final -0.0011277507070528065575 xz final -0.28029549456523017437 yz final -0.00077784423890438507323 remap Changing box ... triclinic box = (-8.4557827 -7.4750955 -6.0280896) to (8.4557827 7.4750955 6.0280896) with tilt (-0.0011274699 -0.2802257 -0.00077765055) triclinic box = (-8.4557827 -7.4769573 -6.0280896) to (8.4557827 7.4769573 6.0280896) with tilt (-0.0011274699 -0.2802257 -0.00077765055) triclinic box = (-8.4557827 -7.4769573 -6.029591) to (8.4557827 7.4769573 6.029591) with tilt (-0.0011274699 -0.2802257 -0.00077765055) triclinic box = (-8.4557827 -7.4769573 -6.029591) to (8.4557827 7.4769573 6.029591) with tilt (-0.0011277507 -0.2802257 -0.00077765055) triclinic box = (-8.4557827 -7.4769573 -6.029591) to (8.4557827 7.4769573 6.029591) with tilt (-0.0011277507 -0.28029549 -0.00077765055) triclinic box = (-8.4557827 -7.4769573 -6.029591) to (8.4557827 7.4769573 6.029591) with tilt (-0.0011277507 -0.28029549 -0.00077784424) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163108 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020888308 estimated relative force accuracy = 6.290452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.08755405 -3.8217557 -17481.666 -14245.902 -16545.64 50.520403 -2334.7382 41.795461 -88.13178 -17253.063 -14059.613 -16329.277 49.859761 -2304.2074 41.248913 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88884 ave 88884 max 88884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88884 Ave neighs/atom = 411.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 7.4788190901087396867 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 7.4788190901087396867 z final -6.0310923699663581132 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 7.4788190901087396867 z final -6.0310923699663581132 6.0310923699663581132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 7.4788190901087396867 z final -6.0310923699663581132 6.0310923699663581132 xy final -0.0011280315214718937035 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 7.4788190901087396867 z final -6.0310923699663581132 6.0310923699663581132 xy final -0.0011280315214718937035 xz final -0.28036528926009207652 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4578881790395872287 8.4578881790395872287 y final -7.4788190901087396867 7.4788190901087396867 z final -6.0310923699663581132 6.0310923699663581132 xy final -0.0011280315214718937035 xz final -0.28036528926009207652 yz final -0.00077803792521885333216 remap Changing box ... triclinic box = (-8.4578882 -7.4769573 -6.029591) to (8.4578882 7.4769573 6.029591) with tilt (-0.0011277507 -0.28029549 -0.00077784424) triclinic box = (-8.4578882 -7.4788191 -6.029591) to (8.4578882 7.4788191 6.029591) with tilt (-0.0011277507 -0.28029549 -0.00077784424) triclinic box = (-8.4578882 -7.4788191 -6.0310924) to (8.4578882 7.4788191 6.0310924) with tilt (-0.0011277507 -0.28029549 -0.00077784424) triclinic box = (-8.4578882 -7.4788191 -6.0310924) to (8.4578882 7.4788191 6.0310924) with tilt (-0.0011280315 -0.28029549 -0.00077784424) triclinic box = (-8.4578882 -7.4788191 -6.0310924) to (8.4578882 7.4788191 6.0310924) with tilt (-0.0011280315 -0.28036529 -0.00077784424) triclinic box = (-8.4578882 -7.4788191 -6.0310924) to (8.4578882 7.4788191 6.0310924) with tilt (-0.0011280315 -0.28036529 -0.00077803793) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161878 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020902493 estimated relative force accuracy = 6.2947238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.09304788 -3.8216468 -18211.802 -14975.129 -17275.593 50.505606 -2335.0885 41.786289 -88.129269 -17973.651 -14779.303 -17049.684 49.845157 -2304.5531 41.239861 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 7.4806808822646031487 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 7.4806808822646031487 z final -6.0325937621421017454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 7.4806808822646031487 z final -6.0325937621421017454 6.0325937621421017454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 7.4806808822646031487 z final -6.0325937621421017454 6.0325937621421017454 xy final -0.0011283123358909804158 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 7.4806808822646031487 z final -6.0325937621421017454 6.0325937621421017454 xy final -0.0011283123358909804158 xz final -0.28043508395495386765 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4599937026091751591 8.4599937026091751591 y final -7.4806808822646031487 7.4806808822646031487 z final -6.0325937621421017454 6.0325937621421017454 xy final -0.0011283123358909804158 xz final -0.28043508395495386765 yz final -0.00077823161153332148267 remap Changing box ... triclinic box = (-8.4599937 -7.4788191 -6.0310924) to (8.4599937 7.4788191 6.0310924) with tilt (-0.0011280315 -0.28036529 -0.00077803793) triclinic box = (-8.4599937 -7.4806809 -6.0310924) to (8.4599937 7.4806809 6.0310924) with tilt (-0.0011280315 -0.28036529 -0.00077803793) triclinic box = (-8.4599937 -7.4806809 -6.0325938) to (8.4599937 7.4806809 6.0325938) with tilt (-0.0011280315 -0.28036529 -0.00077803793) triclinic box = (-8.4599937 -7.4806809 -6.0325938) to (8.4599937 7.4806809 6.0325938) with tilt (-0.0011283123 -0.28036529 -0.00077803793) triclinic box = (-8.4599937 -7.4806809 -6.0325938) to (8.4599937 7.4806809 6.0325938) with tilt (-0.0011283123 -0.28043508 -0.00077803793) triclinic box = (-8.4599937 -7.4806809 -6.0325938) to (8.4599937 7.4806809 6.0325938) with tilt (-0.0011283123 -0.28043508 -0.00077823161) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160649 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020916687 estimated relative force accuracy = 6.2989981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.098542321 -3.821533 -18941.21 -15703.625 -18004.891 50.538246 -2335.591 41.821741 -88.126645 -18693.521 -15498.272 -17769.445 49.87737 -2305.0491 41.274849 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 7.4825426744204683871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 7.4825426744204683871 z final -6.0340951543178471539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 7.4825426744204683871 z final -6.0340951543178471539 6.0340951543178471539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 7.4825426744204683871 z final -6.0340951543178471539 6.0340951543178471539 xy final -0.0011285931503100673449 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 7.4825426744204683871 z final -6.0340951543178471539 6.0340951543178471539 xy final -0.0011285931503100673449 xz final -0.2805048786498157698 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4620992261787648658 8.4620992261787648658 y final -7.4825426744204683871 7.4825426744204683871 z final -6.0340951543178471539 6.0340951543178471539 xy final -0.0011285931503100673449 xz final -0.2805048786498157698 yz final -0.0007784252978477897416 remap Changing box ... triclinic box = (-8.4620992 -7.4806809 -6.0325938) to (8.4620992 7.4806809 6.0325938) with tilt (-0.0011283123 -0.28043508 -0.00077823161) triclinic box = (-8.4620992 -7.4825427 -6.0325938) to (8.4620992 7.4825427 6.0325938) with tilt (-0.0011283123 -0.28043508 -0.00077823161) triclinic box = (-8.4620992 -7.4825427 -6.0340952) to (8.4620992 7.4825427 6.0340952) with tilt (-0.0011283123 -0.28043508 -0.00077823161) triclinic box = (-8.4620992 -7.4825427 -6.0340952) to (8.4620992 7.4825427 6.0340952) with tilt (-0.0011285932 -0.28043508 -0.00077823161) triclinic box = (-8.4620992 -7.4825427 -6.0340952) to (8.4620992 7.4825427 6.0340952) with tilt (-0.0011285932 -0.28050488 -0.00077823161) triclinic box = (-8.4620992 -7.4825427 -6.0340952) to (8.4620992 7.4825427 6.0340952) with tilt (-0.0011285932 -0.28050488 -0.0007784253) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159419 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020930888 estimated relative force accuracy = 6.3032749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.10403636 -3.8214149 -19669.98 -16431.433 -18733.503 50.565703 -2336.0985 41.831094 -88.123922 -19412.761 -16216.563 -18488.53 49.904468 -2305.55 41.28408 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88830 ave 88830 max 88830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88830 Ave neighs/atom = 411.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 7.4844044665763318491 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 7.4844044665763318491 z final -6.035596546493590786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 7.4844044665763318491 z final -6.035596546493590786 6.035596546493590786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 7.4844044665763318491 z final -6.035596546493590786 6.035596546493590786 xy final -0.0011288739647291540572 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 7.4844044665763318491 z final -6.035596546493590786 6.035596546493590786 xy final -0.0011288739647291540572 xz final -0.28057467334467756093 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4642047497483527962 8.4642047497483527962 y final -7.4844044665763318491 7.4844044665763318491 z final -6.035596546493590786 6.035596546493590786 xy final -0.0011288739647291540572 xz final -0.28057467334467756093 yz final -0.00077861898416225789211 remap Changing box ... triclinic box = (-8.4642047 -7.4825427 -6.0340952) to (8.4642047 7.4825427 6.0340952) with tilt (-0.0011285932 -0.28050488 -0.0007784253) triclinic box = (-8.4642047 -7.4844045 -6.0340952) to (8.4642047 7.4844045 6.0340952) with tilt (-0.0011285932 -0.28050488 -0.0007784253) triclinic box = (-8.4642047 -7.4844045 -6.0355965) to (8.4642047 7.4844045 6.0355965) with tilt (-0.0011285932 -0.28050488 -0.0007784253) triclinic box = (-8.4642047 -7.4844045 -6.0355965) to (8.4642047 7.4844045 6.0355965) with tilt (-0.001128874 -0.28050488 -0.0007784253) triclinic box = (-8.4642047 -7.4844045 -6.0355965) to (8.4642047 7.4844045 6.0355965) with tilt (-0.001128874 -0.28057467 -0.0007784253) triclinic box = (-8.4642047 -7.4844045 -6.0355965) to (8.4642047 7.4844045 6.0355965) with tilt (-0.001128874 -0.28057467 -0.00077861898) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158189 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020945098 estimated relative force accuracy = 6.3075542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0.10953118 -3.8212922 -20398.038 -17158.521 -19461.433 50.575292 -2336.5424 41.842845 -88.121093 -20131.298 -16934.144 -19206.941 49.913933 -2305.988 41.295677 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5213 ave 5213 max 5213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88740 ave 88740 max 88740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88740 Ave neighs/atom = 410.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 143.70203572555908522 found at scale 0.99850000000000005418 at step number -6 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 $(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 -8.4094611369390364075 8.4094611369390364075 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 -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 $(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 -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 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 -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 $(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 -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 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 -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final -0.0011215727898328958518 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final -0.0011215727898328958518 xz final -0.27876001127826927073 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.4094611369390364075 8.4094611369390364075 y final -7.435997870523849862 7.435997870523849862 z final -5.9965603499242297048 5.9965603499242297048 xy final -0.0011215727898328958518 xz final -0.27876001127826927073 yz final -0.00077358313998608413571 remap Changing box ... triclinic box = (-8.4094611 -7.4844045 -6.0355965) to (8.4094611 7.4844045 6.0355965) with tilt (-0.001128874 -0.28057467 -0.00077861898) triclinic box = (-8.4094611 -7.4359979 -6.0355965) to (8.4094611 7.4359979 6.0355965) with tilt (-0.001128874 -0.28057467 -0.00077861898) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.001128874 -0.28057467 -0.00077861898) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.0011215728 -0.28057467 -0.00077861898) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.0011215728 -0.27876001 -0.00077861898) triclinic box = (-8.4094611 -7.4359979 -5.9965603) to (8.4094611 7.4359979 5.9965603) with tilt (-0.0011215728 -0.27876001 -0.00077358314) # 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) = 0.29190182 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020578337 estimated relative force accuracy = 6.197105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1045 0 -3.8229389 -1238.683 1980.6703 -305.16904 50.194527 -2323.9993 41.511703 -88.159066 -1222.4851 1954.7696 -301.17843 49.538147 -2293.6089 40.968866 1065 0 -3.8229859 -42.957498 61.13067 7.3062123 3.5922996 -87.406661 1.7980939 -88.16015 -42.395754 60.33128 7.2106709 3.5453241 -86.263668 1.7745807 Loop time of 0.189106 on 1 procs for 20 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1590658599788 -88.1601500758007 -88.1601500758007 Force two-norm initial, final = 173.31853 5.8629369 Force max component initial, final = 140.46547 5.0378817 Final line search alpha, max atom move = 7.7537548e-08 3.90625e-07 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06885 | 0.06885 | 0.06885 | 0.0 | 36.41 Bond | 0.0032982 | 0.0032982 | 0.0032982 | 0.0 | 1.74 Kspace | 0.041676 | 0.041676 | 0.041676 | 0.0 | 22.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075548 | 0.00075548 | 0.00075548 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.207e-05 | 3.207e-05 | 3.207e-05 | 0.0 | 0.02 Other | | 0.07449 | | | 39.39 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191445 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020554066 estimated relative force accuracy = 6.1897958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1065 0.056966861 -3.8229859 -48.231714 49.761371 -0.72880632 3.5918279 -83.175828 1.7977267 -88.16015 -47.601001 49.110655 -0.71927592 3.5448586 -82.08816 1.7742183 1239 0.00074312852 -3.82309 -4658.9734 -800.32377 -3018.3652 21.889163 -2925.6574 17.014535 -88.162549 -4598.0492 -789.85815 -2978.8949 21.602924 -2887.3994 16.792041 Loop time of 0.524396 on 1 procs for 174 steps with 216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.1601500697772 -88.1625456844216 -88.1625493757714 Force two-norm initial, final = 18.235294 0.21845902 Force max component initial, final = 1.313687 0.017136951 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31508 | 0.31508 | 0.31508 | 0.0 | 60.08 Bond | 0.013828 | 0.013828 | 0.013828 | 0.0 | 2.64 Kspace | 0.19095 | 0.19095 | 0.19095 | 0.0 | 36.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034558 | 0.0034558 | 0.0034558 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001083 | | | 0.21 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90108 ave 90108 max 90108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90108 Ave neighs/atom = 417.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.4033029752847365756 variable xhi_orig string $(xhi) variable xhi_orig string 8.4033029752847365756 variable ylo_orig string $(ylo) variable ylo_orig string -7.4435083267919601724 variable yhi_orig string $(yhi) variable yhi_orig string 7.4435083267919601724 variable zlo_orig string $(zlo) variable zlo_orig string -5.9957515757283514901 variable zhi_orig string $(zhi) variable zhi_orig string 5.9957515757283514901 variable xy_orig string $(xy) variable xy_orig string -0.00049242251706456136983 variable xz_orig string $(xz) variable xz_orig string -0.30987501748494344911 variable yz_orig string $(yz) variable yz_orig string -0.00031372384325875147301 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 -8.3612864604083121378 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 7.4062907851580002117 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 7.4062907851580002117 z final -5.9657728178497100302 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 7.4062907851580002117 z final -5.9657728178497100302 5.9657728178497100302 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 7.4062907851580002117 z final -5.9657728178497100302 5.9657728178497100302 xy final -0.00048996040447923851907 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 7.4062907851580002117 z final -5.9657728178497100302 5.9657728178497100302 xy final -0.00048996040447923851907 xz final -0.30832564239751875101 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3612864604083121378 8.3612864604083121378 y final -7.4062907851580002117 7.4062907851580002117 z final -5.9657728178497100302 5.9657728178497100302 xy final -0.00048996040447923851907 xz final -0.30832564239751875101 yz final -0.00031215522404245770426 remap Changing box ... triclinic box = (-8.3612865 -7.4435083 -5.9957516) to (8.3612865 7.4435083 5.9957516) with tilt (-0.00049242252 -0.30987502 -0.00031372384) triclinic box = (-8.3612865 -7.4062908 -5.9957516) to (8.3612865 7.4062908 5.9957516) with tilt (-0.00049242252 -0.30987502 -0.00031372384) triclinic box = (-8.3612865 -7.4062908 -5.9657728) to (8.3612865 7.4062908 5.9657728) with tilt (-0.00049242252 -0.30987502 -0.00031372384) triclinic box = (-8.3612865 -7.4062908 -5.9657728) to (8.3612865 7.4062908 5.9657728) with tilt (-0.0004899604 -0.30987502 -0.00031372384) triclinic box = (-8.3612865 -7.4062908 -5.9657728) to (8.3612865 7.4062908 5.9657728) with tilt (-0.0004899604 -0.30832564 -0.00031372384) triclinic box = (-8.3612865 -7.4062908 -5.9657728) to (8.3612865 7.4062908 5.9657728) with tilt (-0.0004899604 -0.30832564 -0.00031215522) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216046 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020276512 estimated relative force accuracy = 6.1062115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.11133311 -3.8225309 10394.279 14235.185 12033.06 21.726995 -2920.6851 16.878145 -88.149658 10258.355 14049.035 11875.707 21.442877 -2882.4921 16.657434 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12061.032429676559332 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 -8.3633872861521343367 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 7.4081516622396978988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 7.4081516622396978988 z final -5.967271755743641215 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 7.4081516622396978988 z final -5.967271755743641215 5.967271755743641215 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 7.4081516622396978988 z final -5.967271755743641215 5.967271755743641215 xy final -0.00049008351010850468871 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 7.4081516622396978988 z final -5.967271755743641215 5.967271755743641215 xy final -0.00049008351010850468871 xz final -0.30840311115188995261 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3633872861521343367 8.3633872861521343367 y final -7.4081516622396978988 7.4081516622396978988 z final -5.967271755743641215 5.967271755743641215 xy final -0.00049008351010850468871 xz final -0.30840311115188995261 yz final -0.00031223365500327240896 remap Changing box ... triclinic box = (-8.3633873 -7.4062908 -5.9657728) to (8.3633873 7.4062908 5.9657728) with tilt (-0.0004899604 -0.30832564 -0.00031215522) triclinic box = (-8.3633873 -7.4081517 -5.9657728) to (8.3633873 7.4081517 5.9657728) with tilt (-0.0004899604 -0.30832564 -0.00031215522) triclinic box = (-8.3633873 -7.4081517 -5.9672718) to (8.3633873 7.4081517 5.9672718) with tilt (-0.0004899604 -0.30832564 -0.00031215522) triclinic box = (-8.3633873 -7.4081517 -5.9672718) to (8.3633873 7.4081517 5.9672718) with tilt (-0.00049008351 -0.30832564 -0.00031215522) triclinic box = (-8.3633873 -7.4081517 -5.9672718) to (8.3633873 7.4081517 5.9672718) with tilt (-0.00049008351 -0.30840311 -0.00031215522) triclinic box = (-8.3633873 -7.4081517 -5.9672718) to (8.3633873 7.4081517 5.9672718) with tilt (-0.00049008351 -0.30840311 -0.00031223366) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214815 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020290312 estimated relative force accuracy = 6.1103671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.10578351 -3.8226067 9633.9676 13475.729 11272.841 21.763225 -2920.9482 16.910897 -88.151406 9507.9868 13299.51 11125.429 21.478633 -2882.7517 16.689757 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91854 ave 91854 max 91854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91854 Ave neighs/atom = 425.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11310.975252074566015 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 -8.3654881118959565356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 7.4100125393213964742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 7.4100125393213964742 z final -5.9687706936375741762 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 7.4100125393213964742 z final -5.9687706936375741762 5.9687706936375741762 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 7.4100125393213964742 z final -5.9687706936375741762 5.9687706936375741762 xy final -0.00049020661573777085836 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 7.4100125393213964742 z final -5.9687706936375741762 5.9687706936375741762 xy final -0.00049020661573777085836 xz final -0.30848057990626120972 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3654881118959565356 8.3654881118959565356 y final -7.4100125393213964742 7.4100125393213964742 z final -5.9687706936375741762 5.9687706936375741762 xy final -0.00049020661573777085836 xz final -0.30848057990626120972 yz final -0.00031231208596408711366 remap Changing box ... triclinic box = (-8.3654881 -7.4081517 -5.9672718) to (8.3654881 7.4081517 5.9672718) with tilt (-0.00049008351 -0.30840311 -0.00031223366) triclinic box = (-8.3654881 -7.4100125 -5.9672718) to (8.3654881 7.4100125 5.9672718) with tilt (-0.00049008351 -0.30840311 -0.00031223366) triclinic box = (-8.3654881 -7.4100125 -5.9687707) to (8.3654881 7.4100125 5.9687707) with tilt (-0.00049008351 -0.30840311 -0.00031223366) triclinic box = (-8.3654881 -7.4100125 -5.9687707) to (8.3654881 7.4100125 5.9687707) with tilt (-0.00049020662 -0.30840311 -0.00031223366) triclinic box = (-8.3654881 -7.4100125 -5.9687707) to (8.3654881 7.4100125 5.9687707) with tilt (-0.00049020662 -0.30848058 -0.00031223366) triclinic box = (-8.3654881 -7.4100125 -5.9687707) to (8.3654881 7.4100125 5.9687707) with tilt (-0.00049020662 -0.30848058 -0.00031231209) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213585 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020304119 estimated relative force accuracy = 6.1145252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.10023458 -3.8226732 8874.7217 12718.351 10514.004 21.770742 -2921.6896 16.918943 -88.15294 8758.6693 12552.036 10376.515 21.486052 -2883.4834 16.697699 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91674 ave 91674 max 91674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91674 Ave neighs/atom = 424.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10562.406835429881539 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 -8.3675889376397769581 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 7.4118734164030941614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 7.4118734164030941614 z final -5.9702696315315062492 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 7.4118734164030941614 z final -5.9702696315315062492 5.9702696315315062492 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 7.4118734164030941614 z final -5.9702696315315062492 5.9702696315315062492 xy final -0.000490329721367037028 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 7.4118734164030941614 z final -5.9702696315315062492 5.9702696315315062492 xy final -0.000490329721367037028 xz final -0.30855804866063246683 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3675889376397769581 8.3675889376397769581 y final -7.4118734164030941614 7.4118734164030941614 z final -5.9702696315315062492 5.9702696315315062492 xy final -0.000490329721367037028 xz final -0.30855804866063246683 yz final -0.00031239051692490176415 remap Changing box ... triclinic box = (-8.3675889 -7.4100125 -5.9687707) to (8.3675889 7.4100125 5.9687707) with tilt (-0.00049020662 -0.30848058 -0.00031231209) triclinic box = (-8.3675889 -7.4118734 -5.9687707) to (8.3675889 7.4118734 5.9687707) with tilt (-0.00049020662 -0.30848058 -0.00031231209) triclinic box = (-8.3675889 -7.4118734 -5.9702696) to (8.3675889 7.4118734 5.9702696) with tilt (-0.00049020662 -0.30848058 -0.00031231209) triclinic box = (-8.3675889 -7.4118734 -5.9702696) to (8.3675889 7.4118734 5.9702696) with tilt (-0.00049032972 -0.30848058 -0.00031231209) triclinic box = (-8.3675889 -7.4118734 -5.9702696) to (8.3675889 7.4118734 5.9702696) with tilt (-0.00049032972 -0.30855805 -0.00031231209) triclinic box = (-8.3675889 -7.4118734 -5.9702696) to (8.3675889 7.4118734 5.9702696) with tilt (-0.00049032972 -0.30855805 -0.00031239052) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212354 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020317935 estimated relative force accuracy = 6.1186858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.094684791 -3.82274 8115.793 11960.339 9755.2403 21.778091 -2922.0636 16.925102 -88.15448 8009.665 11803.936 9627.6736 21.493305 -2883.8526 16.703777 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9813.7583185869752924 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 -8.3696897633835973807 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 7.4137342934847927367 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 7.4137342934847927367 z final -5.9717685694254383222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 7.4137342934847927367 z final -5.9717685694254383222 5.9717685694254383222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 7.4137342934847927367 z final -5.9717685694254383222 5.9717685694254383222 xy final -0.00049045282699630308922 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 7.4137342934847927367 z final -5.9717685694254383222 5.9717685694254383222 xy final -0.00049045282699630308922 xz final -0.30863551741500366843 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3696897633835973807 8.3696897633835973807 y final -7.4137342934847927367 7.4137342934847927367 z final -5.9717685694254383222 5.9717685694254383222 xy final -0.00049045282699630308922 xz final -0.30863551741500366843 yz final -0.00031246894788571646885 remap Changing box ... triclinic box = (-8.3696898 -7.4118734 -5.9702696) to (8.3696898 7.4118734 5.9702696) with tilt (-0.00049032972 -0.30855805 -0.00031239052) triclinic box = (-8.3696898 -7.4137343 -5.9702696) to (8.3696898 7.4137343 5.9702696) with tilt (-0.00049032972 -0.30855805 -0.00031239052) triclinic box = (-8.3696898 -7.4137343 -5.9717686) to (8.3696898 7.4137343 5.9717686) with tilt (-0.00049032972 -0.30855805 -0.00031239052) triclinic box = (-8.3696898 -7.4137343 -5.9717686) to (8.3696898 7.4137343 5.9717686) with tilt (-0.00049045283 -0.30855805 -0.00031239052) triclinic box = (-8.3696898 -7.4137343 -5.9717686) to (8.3696898 7.4137343 5.9717686) with tilt (-0.00049045283 -0.30863552 -0.00031239052) triclinic box = (-8.3696898 -7.4137343 -5.9717686) to (8.3696898 7.4137343 5.9717686) with tilt (-0.00049045283 -0.30863552 -0.00031246895) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211124 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020331759 estimated relative force accuracy = 6.1228488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.089135079 -3.8228011 7357.7036 11203.444 8997.2705 21.781683 -2922.3637 16.925549 -88.155888 7261.4889 11056.939 8879.6156 21.49685 -2884.1488 16.704218 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9066.0145352583986096 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 -8.3717905891274178032 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 7.4155951705664904239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 7.4155951705664904239 z final -5.9732675073193703952 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 7.4155951705664904239 z final -5.9732675073193703952 5.9732675073193703952 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 7.4155951705664904239 z final -5.9732675073193703952 5.9732675073193703952 xy final -0.00049057593262556925887 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 7.4155951705664904239 z final -5.9732675073193703952 5.9732675073193703952 xy final -0.00049057593262556925887 xz final -0.30871298616937492554 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3717905891274178032 8.3717905891274178032 y final -7.4155951705664904239 7.4155951705664904239 z final -5.9732675073193703952 5.9732675073193703952 xy final -0.00049057593262556925887 xz final -0.30871298616937492554 yz final -0.00031254737884653111934 remap Changing box ... triclinic box = (-8.3717906 -7.4137343 -5.9717686) to (8.3717906 7.4137343 5.9717686) with tilt (-0.00049045283 -0.30863552 -0.00031246895) triclinic box = (-8.3717906 -7.4155952 -5.9717686) to (8.3717906 7.4155952 5.9717686) with tilt (-0.00049045283 -0.30863552 -0.00031246895) triclinic box = (-8.3717906 -7.4155952 -5.9732675) to (8.3717906 7.4155952 5.9732675) with tilt (-0.00049045283 -0.30863552 -0.00031246895) triclinic box = (-8.3717906 -7.4155952 -5.9732675) to (8.3717906 7.4155952 5.9732675) with tilt (-0.00049057593 -0.30863552 -0.00031246895) triclinic box = (-8.3717906 -7.4155952 -5.9732675) to (8.3717906 7.4155952 5.9732675) with tilt (-0.00049057593 -0.30871299 -0.00031246895) triclinic box = (-8.3717906 -7.4155952 -5.9732675) to (8.3717906 7.4155952 5.9732675) with tilt (-0.00049057593 -0.30871299 -0.00031254738) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2883252 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028077442 estimated relative force accuracy = 8.4554384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.083611917 -3.8228571 6600.1005 10447.541 8240.1914 21.610562 -2923.0245 16.735622 -88.15718 6513.7927 10310.921 8132.4366 21.327966 -2884.8009 16.516775 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8319.0502238096996734 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 -8.3738914148712400021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 7.4174560476481889992 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 7.4174560476481889992 z final -5.9747664452133024682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 7.4174560476481889992 z final -5.9747664452133024682 5.9747664452133024682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 7.4174560476481889992 z final -5.9747664452133024682 5.9747664452133024682 xy final -0.00049069903825483542851 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 7.4174560476481889992 z final -5.9747664452133024682 5.9747664452133024682 xy final -0.00049069903825483542851 xz final -0.30879045492374618265 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3738914148712400021 8.3738914148712400021 y final -7.4174560476481889992 7.4174560476481889992 z final -5.9747664452133024682 5.9747664452133024682 xy final -0.00049069903825483542851 xz final -0.30879045492374618265 yz final -0.00031262580980734587825 remap Changing box ... triclinic box = (-8.3738914 -7.4155952 -5.9732675) to (8.3738914 7.4155952 5.9732675) with tilt (-0.00049057593 -0.30871299 -0.00031254738) triclinic box = (-8.3738914 -7.417456 -5.9732675) to (8.3738914 7.417456 5.9732675) with tilt (-0.00049057593 -0.30871299 -0.00031254738) triclinic box = (-8.3738914 -7.417456 -5.9747664) to (8.3738914 7.417456 5.9747664) with tilt (-0.00049057593 -0.30871299 -0.00031254738) triclinic box = (-8.3738914 -7.417456 -5.9747664) to (8.3738914 7.417456 5.9747664) with tilt (-0.00049069904 -0.30871299 -0.00031254738) triclinic box = (-8.3738914 -7.417456 -5.9747664) to (8.3738914 7.417456 5.9747664) with tilt (-0.00049069904 -0.30879045 -0.00031254738) triclinic box = (-8.3738914 -7.417456 -5.9747664) to (8.3738914 7.417456 5.9747664) with tilt (-0.00049069904 -0.30879045 -0.00031262581) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208663 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020359432 estimated relative force accuracy = 6.1311824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.078031956 -3.8229061 5844.5048 9692.7026 7484.1588 21.798879 -2922.7298 16.943295 -88.15831 5768.0778 9565.9537 7386.2904 21.513821 -2884.5101 16.721732 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7573.4406521670707662 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 -8.375992240615062201 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 7.4193169247298866864 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 7.4193169247298866864 z final -5.9762653831072345412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 7.4193169247298866864 z final -5.9762653831072345412 5.9762653831072345412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 7.4193169247298866864 z final -5.9762653831072345412 5.9762653831072345412 xy final -0.00049082214388410159815 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 7.4193169247298866864 z final -5.9762653831072345412 5.9762653831072345412 xy final -0.00049082214388410159815 xz final -0.30886792367811738425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.375992240615062201 8.375992240615062201 y final -7.4193169247298866864 7.4193169247298866864 z final -5.9762653831072345412 5.9762653831072345412 xy final -0.00049082214388410159815 xz final -0.30886792367811738425 yz final -0.00031270424076816052874 remap Changing box ... triclinic box = (-8.3759922 -7.417456 -5.9747664) to (8.3759922 7.417456 5.9747664) with tilt (-0.00049069904 -0.30879045 -0.00031262581) triclinic box = (-8.3759922 -7.4193169 -5.9747664) to (8.3759922 7.4193169 5.9747664) with tilt (-0.00049069904 -0.30879045 -0.00031262581) triclinic box = (-8.3759922 -7.4193169 -5.9762654) to (8.3759922 7.4193169 5.9762654) with tilt (-0.00049069904 -0.30879045 -0.00031262581) triclinic box = (-8.3759922 -7.4193169 -5.9762654) to (8.3759922 7.4193169 5.9762654) with tilt (-0.00049082214 -0.30879045 -0.00031262581) triclinic box = (-8.3759922 -7.4193169 -5.9762654) to (8.3759922 7.4193169 5.9762654) with tilt (-0.00049082214 -0.30886792 -0.00031262581) triclinic box = (-8.3759922 -7.4193169 -5.9762654) to (8.3759922 7.4193169 5.9762654) with tilt (-0.00049082214 -0.30886792 -0.00031270424) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207433 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002037328 estimated relative force accuracy = 6.1353529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.072481133 -3.822953 5088.6593 8937.9407 6728.5228 21.800456 -2923.1407 16.943672 -88.159392 5022.1163 8821.0616 6640.5357 21.515377 -2884.9156 16.722104 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6827.9045265868780916 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 -8.3780930663588826235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 7.4211778018115843736 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 7.4211778018115843736 z final -5.9777643210011666142 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 7.4211778018115843736 z final -5.9777643210011666142 5.9777643210011666142 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 7.4211778018115843736 z final -5.9777643210011666142 5.9777643210011666142 xy final -0.00049094524951336765937 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 7.4211778018115843736 z final -5.9777643210011666142 5.9777643210011666142 xy final -0.00049094524951336765937 xz final -0.30894539243248864135 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3780930663588826235 8.3780930663588826235 y final -7.4211778018115843736 7.4211778018115843736 z final -5.9777643210011666142 5.9777643210011666142 xy final -0.00049094524951336765937 xz final -0.30894539243248864135 yz final -0.00031278267172897523344 remap Changing box ... triclinic box = (-8.3780931 -7.4193169 -5.9762654) to (8.3780931 7.4193169 5.9762654) with tilt (-0.00049082214 -0.30886792 -0.00031270424) triclinic box = (-8.3780931 -7.4211778 -5.9762654) to (8.3780931 7.4211778 5.9762654) with tilt (-0.00049082214 -0.30886792 -0.00031270424) triclinic box = (-8.3780931 -7.4211778 -5.9777643) to (8.3780931 7.4211778 5.9777643) with tilt (-0.00049082214 -0.30886792 -0.00031270424) triclinic box = (-8.3780931 -7.4211778 -5.9777643) to (8.3780931 7.4211778 5.9777643) with tilt (-0.00049094525 -0.30886792 -0.00031270424) triclinic box = (-8.3780931 -7.4211778 -5.9777643) to (8.3780931 7.4211778 5.9777643) with tilt (-0.00049094525 -0.30894539 -0.00031270424) triclinic box = (-8.3780931 -7.4211778 -5.9777643) to (8.3780931 7.4211778 5.9777643) with tilt (-0.00049094525 -0.30894539 -0.00031278267) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206202 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020387137 estimated relative force accuracy = 6.1395259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.066929295 -3.822995 4333.6209 8183.8249 5973.7052 21.809264 -2923.5368 16.948833 -88.160359 4276.9513 8076.8072 5895.5886 21.52407 -2885.3064 16.727197 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91314 ave 91314 max 91314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91314 Ave neighs/atom = 422.75 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6083.1157146391060451 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 -8.380193892102703046 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 7.4230386788932820608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 7.4230386788932820608 z final -5.9792632588950986872 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 7.4230386788932820608 z final -5.9792632588950986872 5.9792632588950986872 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 7.4230386788932820608 z final -5.9792632588950986872 5.9792632588950986872 xy final -0.00049106835514263382902 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 7.4230386788932820608 z final -5.9792632588950986872 5.9792632588950986872 xy final -0.00049106835514263382902 xz final -0.30902286118685984295 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380193892102703046 8.380193892102703046 y final -7.4230386788932820608 7.4230386788932820608 z final -5.9792632588950986872 5.9792632588950986872 xy final -0.00049106835514263382902 xz final -0.30902286118685984295 yz final -0.00031286110268978988393 remap Changing box ... triclinic box = (-8.3801939 -7.4211778 -5.9777643) to (8.3801939 7.4211778 5.9777643) with tilt (-0.00049094525 -0.30894539 -0.00031278267) triclinic box = (-8.3801939 -7.4230387 -5.9777643) to (8.3801939 7.4230387 5.9777643) with tilt (-0.00049094525 -0.30894539 -0.00031278267) triclinic box = (-8.3801939 -7.4230387 -5.9792633) to (8.3801939 7.4230387 5.9792633) with tilt (-0.00049094525 -0.30894539 -0.00031278267) triclinic box = (-8.3801939 -7.4230387 -5.9792633) to (8.3801939 7.4230387 5.9792633) with tilt (-0.00049106836 -0.30894539 -0.00031278267) triclinic box = (-8.3801939 -7.4230387 -5.9792633) to (8.3801939 7.4230387 5.9792633) with tilt (-0.00049106836 -0.30902286 -0.00031278267) triclinic box = (-8.3801939 -7.4230387 -5.9792633) to (8.3801939 7.4230387 5.9792633) with tilt (-0.00049106836 -0.30902286 -0.0003128611) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204972 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020401003 estimated relative force accuracy = 6.1437014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.061376509 -3.8230318 3579.3727 7430.4903 5219.756 21.816007 -2923.8813 16.954742 -88.161208 3532.5662 7333.3238 5151.4986 21.530725 -2885.6465 16.73303 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5339.1295295350973902 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 -8.3822947178465252449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 7.4248995559749806361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 7.4248995559749806361 z final -5.9807621967890307602 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 7.4248995559749806361 z final -5.9807621967890307602 5.9807621967890307602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 7.4248995559749806361 z final -5.9807621967890307602 5.9807621967890307602 xy final -0.00049119146077189999866 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 7.4248995559749806361 z final -5.9807621967890307602 5.9807621967890307602 xy final -0.00049119146077189999866 xz final -0.30910032994123110006 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3822947178465252449 8.3822947178465252449 y final -7.4248995559749806361 7.4248995559749806361 z final -5.9807621967890307602 5.9807621967890307602 xy final -0.00049119146077189999866 xz final -0.30910032994123110006 yz final -0.00031293953365060458863 remap Changing box ... triclinic box = (-8.3822947 -7.4230387 -5.9792633) to (8.3822947 7.4230387 5.9792633) with tilt (-0.00049106836 -0.30902286 -0.0003128611) triclinic box = (-8.3822947 -7.4248996 -5.9792633) to (8.3822947 7.4248996 5.9792633) with tilt (-0.00049106836 -0.30902286 -0.0003128611) triclinic box = (-8.3822947 -7.4248996 -5.9807622) to (8.3822947 7.4248996 5.9807622) with tilt (-0.00049106836 -0.30902286 -0.0003128611) triclinic box = (-8.3822947 -7.4248996 -5.9807622) to (8.3822947 7.4248996 5.9807622) with tilt (-0.00049119146 -0.30902286 -0.0003128611) triclinic box = (-8.3822947 -7.4248996 -5.9807622) to (8.3822947 7.4248996 5.9807622) with tilt (-0.00049119146 -0.30910033 -0.0003128611) triclinic box = (-8.3822947 -7.4248996 -5.9807622) to (8.3822947 7.4248996 5.9807622) with tilt (-0.00049119146 -0.30910033 -0.00031293953) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203742 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020414876 estimated relative force accuracy = 6.1478794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.055824098 -3.8230641 2825.9983 6677.8092 4466.3493 21.828535 -2924.2615 16.962943 -88.161952 2789.0434 6590.4852 4407.9441 21.543089 -2886.0217 16.741123 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91116 ave 91116 max 91116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91116 Ave neighs/atom = 421.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4595.8242404359280044 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 -8.3843955435903456674 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 7.4267604330566783233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 7.4267604330566783233 z final -5.9822611346829628332 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 7.4267604330566783233 z final -5.9822611346829628332 5.9822611346829628332 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 7.4267604330566783233 z final -5.9822611346829628332 5.9822611346829628332 xy final -0.0004913145664011661683 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 7.4267604330566783233 z final -5.9822611346829628332 5.9822611346829628332 xy final -0.0004913145664011661683 xz final -0.30917779869560235717 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3843955435903456674 8.3843955435903456674 y final -7.4267604330566783233 7.4267604330566783233 z final -5.9822611346829628332 5.9822611346829628332 xy final -0.0004913145664011661683 xz final -0.30917779869560235717 yz final -0.00031301796461141929333 remap Changing box ... triclinic box = (-8.3843955 -7.4248996 -5.9807622) to (8.3843955 7.4248996 5.9807622) with tilt (-0.00049119146 -0.30910033 -0.00031293953) triclinic box = (-8.3843955 -7.4267604 -5.9807622) to (8.3843955 7.4267604 5.9807622) with tilt (-0.00049119146 -0.30910033 -0.00031293953) triclinic box = (-8.3843955 -7.4267604 -5.9822611) to (8.3843955 7.4267604 5.9822611) with tilt (-0.00049119146 -0.30910033 -0.00031293953) triclinic box = (-8.3843955 -7.4267604 -5.9822611) to (8.3843955 7.4267604 5.9822611) with tilt (-0.00049131457 -0.30910033 -0.00031293953) triclinic box = (-8.3843955 -7.4267604 -5.9822611) to (8.3843955 7.4267604 5.9822611) with tilt (-0.00049131457 -0.3091778 -0.00031293953) triclinic box = (-8.3843955 -7.4267604 -5.9822611) to (8.3843955 7.4267604 5.9822611) with tilt (-0.00049131457 -0.3091778 -0.00031301796) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202512 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020428758 estimated relative force accuracy = 6.1520598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.05027107 -3.82308 2074.382 5929.8623 3714.4003 21.828917 -2923.7587 16.962639 -88.16232 2047.2559 5852.3191 3665.828 21.543466 -2885.5255 16.740823 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3855.1343375735491463 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 -8.3864963693341678663 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 7.4286213101383760105 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 7.4286213101383760105 z final -5.9837600725768949061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 7.4286213101383760105 z final -5.9837600725768949061 5.9837600725768949061 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 7.4286213101383760105 z final -5.9837600725768949061 5.9837600725768949061 xy final -0.00049143767203043222953 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 7.4286213101383760105 z final -5.9837600725768949061 5.9837600725768949061 xy final -0.00049143767203043222953 xz final -0.30925526744997355877 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3864963693341678663 8.3864963693341678663 y final -7.4286213101383760105 7.4286213101383760105 z final -5.9837600725768949061 5.9837600725768949061 xy final -0.00049143767203043222953 xz final -0.30925526744997355877 yz final -0.00031309639557223394382 remap Changing box ... triclinic box = (-8.3864964 -7.4267604 -5.9822611) to (8.3864964 7.4267604 5.9822611) with tilt (-0.00049131457 -0.3091778 -0.00031301796) triclinic box = (-8.3864964 -7.4286213 -5.9822611) to (8.3864964 7.4286213 5.9822611) with tilt (-0.00049131457 -0.3091778 -0.00031301796) triclinic box = (-8.3864964 -7.4286213 -5.9837601) to (8.3864964 7.4286213 5.9837601) with tilt (-0.00049131457 -0.3091778 -0.00031301796) triclinic box = (-8.3864964 -7.4286213 -5.9837601) to (8.3864964 7.4286213 5.9837601) with tilt (-0.00049143767 -0.3091778 -0.00031301796) triclinic box = (-8.3864964 -7.4286213 -5.9837601) to (8.3864964 7.4286213 5.9837601) with tilt (-0.00049143767 -0.30925527 -0.00031301796) triclinic box = (-8.3864964 -7.4286213 -5.9837601) to (8.3864964 7.4286213 5.9837601) with tilt (-0.00049143767 -0.30925527 -0.0003130964) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201282 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020442648 estimated relative force accuracy = 6.1562428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.044717248 -3.8231016 1322.468 5178.845 2963.4787 21.834459 -2923.9674 16.969314 -88.162818 1305.1744 5111.1226 2924.7261 21.548936 -2885.7315 16.747411 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 421.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3113.6743748108169711 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 -8.3885971950779882889 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 7.4304821872200736976 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 7.4304821872200736976 z final -5.9852590104708269791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 7.4304821872200736976 z final -5.9852590104708269791 5.9852590104708269791 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 7.4304821872200736976 z final -5.9852590104708269791 5.9852590104708269791 xy final -0.00049156077765969839917 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 7.4304821872200736976 z final -5.9852590104708269791 5.9852590104708269791 xy final -0.00049156077765969839917 xz final -0.30933273620434481588 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3885971950779882889 8.3885971950779882889 y final -7.4304821872200736976 7.4304821872200736976 z final -5.9852590104708269791 5.9852590104708269791 xy final -0.00049156077765969839917 xz final -0.30933273620434481588 yz final -0.00031317482653304864852 remap Changing box ... triclinic box = (-8.3885972 -7.4286213 -5.9837601) to (8.3885972 7.4286213 5.9837601) with tilt (-0.00049143767 -0.30925527 -0.0003130964) triclinic box = (-8.3885972 -7.4304822 -5.9837601) to (8.3885972 7.4304822 5.9837601) with tilt (-0.00049143767 -0.30925527 -0.0003130964) triclinic box = (-8.3885972 -7.4304822 -5.985259) to (8.3885972 7.4304822 5.985259) with tilt (-0.00049143767 -0.30925527 -0.0003130964) triclinic box = (-8.3885972 -7.4304822 -5.985259) to (8.3885972 7.4304822 5.985259) with tilt (-0.00049156078 -0.30925527 -0.0003130964) triclinic box = (-8.3885972 -7.4304822 -5.985259) to (8.3885972 7.4304822 5.985259) with tilt (-0.00049156078 -0.30933274 -0.0003130964) triclinic box = (-8.3885972 -7.4304822 -5.985259) to (8.3885972 7.4304822 5.985259) with tilt (-0.00049156078 -0.30933274 -0.00031317483) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200052 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020456546 estimated relative force accuracy = 6.1604282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.039163809 -3.8231184 572.04538 4428.5651 2212.3867 21.844884 -2924.503 16.977381 -88.163206 564.5649 4370.6539 2183.4559 21.559224 -2886.26 16.755373 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90810 ave 90810 max 90810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90810 Ave neighs/atom = 420.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2372.891553085150008 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 -8.3906980208218104877 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 7.432343064301772273 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 7.432343064301772273 z final -5.9867579483647590521 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 7.432343064301772273 z final -5.9867579483647590521 5.9867579483647590521 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 7.432343064301772273 z final -5.9867579483647590521 5.9867579483647590521 xy final -0.00049168388328896456881 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 7.432343064301772273 z final -5.9867579483647590521 5.9867579483647590521 xy final -0.00049168388328896456881 xz final -0.30941020495871607299 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3906980208218104877 8.3906980208218104877 y final -7.432343064301772273 7.432343064301772273 z final -5.9867579483647590521 5.9867579483647590521 xy final -0.00049168388328896456881 xz final -0.30941020495871607299 yz final -0.00031325325749386335322 remap Changing box ... triclinic box = (-8.390698 -7.4304822 -5.985259) to (8.390698 7.4304822 5.985259) with tilt (-0.00049156078 -0.30933274 -0.00031317483) triclinic box = (-8.390698 -7.4323431 -5.985259) to (8.390698 7.4323431 5.985259) with tilt (-0.00049156078 -0.30933274 -0.00031317483) triclinic box = (-8.390698 -7.4323431 -5.9867579) to (8.390698 7.4323431 5.9867579) with tilt (-0.00049156078 -0.30933274 -0.00031317483) triclinic box = (-8.390698 -7.4323431 -5.9867579) to (8.390698 7.4323431 5.9867579) with tilt (-0.00049168388 -0.30933274 -0.00031317483) triclinic box = (-8.390698 -7.4323431 -5.9867579) to (8.390698 7.4323431 5.9867579) with tilt (-0.00049168388 -0.3094102 -0.00031317483) triclinic box = (-8.390698 -7.4323431 -5.9867579) to (8.390698 7.4323431 5.9867579) with tilt (-0.00049168388 -0.3094102 -0.00031325326) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198823 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020470453 estimated relative force accuracy = 6.1646161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.03360927 -3.8231314 -178.45393 3678.944 1462.091 21.85086 -2924.8914 16.98092 -88.163505 -176.12033 3630.8354 1442.9716 21.565122 -2886.6433 16.758865 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1632.5622260840239051 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 -8.3927988465656309103 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 7.4342039413834708483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 7.4342039413834708483 z final -5.9882568862586911251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 7.4342039413834708483 z final -5.9882568862586911251 5.9882568862586911251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 7.4342039413834708483 z final -5.9882568862586911251 5.9882568862586911251 xy final -0.00049180698891823063004 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 7.4342039413834708483 z final -5.9882568862586911251 5.9882568862586911251 xy final -0.00049180698891823063004 xz final -0.30948767371308727459 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3927988465656309103 8.3927988465656309103 y final -7.4342039413834708483 7.4342039413834708483 z final -5.9882568862586911251 5.9882568862586911251 xy final -0.00049180698891823063004 xz final -0.30948767371308727459 yz final -0.00031333168845467805792 remap Changing box ... triclinic box = (-8.3927988 -7.4323431 -5.9867579) to (8.3927988 7.4323431 5.9867579) with tilt (-0.00049168388 -0.3094102 -0.00031325326) triclinic box = (-8.3927988 -7.4342039 -5.9867579) to (8.3927988 7.4342039 5.9867579) with tilt (-0.00049168388 -0.3094102 -0.00031325326) triclinic box = (-8.3927988 -7.4342039 -5.9882569) to (8.3927988 7.4342039 5.9882569) with tilt (-0.00049168388 -0.3094102 -0.00031325326) triclinic box = (-8.3927988 -7.4342039 -5.9882569) to (8.3927988 7.4342039 5.9882569) with tilt (-0.00049180699 -0.3094102 -0.00031325326) triclinic box = (-8.3927988 -7.4342039 -5.9882569) to (8.3927988 7.4342039 5.9882569) with tilt (-0.00049180699 -0.30948767 -0.00031325326) triclinic box = (-8.3927988 -7.4342039 -5.9882569) to (8.3927988 7.4342039 5.9882569) with tilt (-0.00049180699 -0.30948767 -0.00031333169) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197593 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020484368 estimated relative force accuracy = 6.1688065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.028054814 -3.8231342 -926.32744 2931.5759 713.60326 21.853218 -2924.1264 16.986188 -88.163571 -914.2141 2893.2404 704.27166 21.567449 -2885.8884 16.764064 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 894.43266221543183292 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 -8.3948996723094513328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final -0.00049193009454749679968 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final -0.00049193009454749679968 xz final -0.30956514246745853169 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final -0.00049193009454749679968 xz final -0.30956514246745853169 yz final -0.00031341011941549270841 remap Changing box ... triclinic box = (-8.3948997 -7.4342039 -5.9882569) to (8.3948997 7.4342039 5.9882569) with tilt (-0.00049180699 -0.30948767 -0.00031333169) triclinic box = (-8.3948997 -7.4360648 -5.9882569) to (8.3948997 7.4360648 5.9882569) with tilt (-0.00049180699 -0.30948767 -0.00031333169) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049180699 -0.30948767 -0.00031333169) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049193009 -0.30948767 -0.00031333169) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049193009 -0.30956514 -0.00031333169) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049193009 -0.30956514 -0.00031341012) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196363 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020498291 estimated relative force accuracy = 6.1729994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.022499872 -3.823138 -1675.4311 2183.4338 -35.226964 21.864803 -2924.6478 16.992895 -88.163658 -1653.5219 2154.8816 -34.76631 21.578883 -2886.403 16.770683 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 155.53113084606036409 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 -8.3970004980532735317 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 7.4379256955468662227 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 7.4379256955468662227 z final -5.9912547620465552711 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 7.4379256955468662227 z final -5.9912547620465552711 5.9912547620465552711 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 7.4379256955468662227 z final -5.9912547620465552711 5.9912547620465552711 xy final -0.00049205320017676296932 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 7.4379256955468662227 z final -5.9912547620465552711 5.9912547620465552711 xy final -0.00049205320017676296932 xz final -0.30964261122182973329 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970004980532735317 8.3970004980532735317 y final -7.4379256955468662227 7.4379256955468662227 z final -5.9912547620465552711 5.9912547620465552711 xy final -0.00049205320017676296932 xz final -0.30964261122182973329 yz final -0.00031348855037630741311 remap Changing box ... triclinic box = (-8.3970005 -7.4360648 -5.9897558) to (8.3970005 7.4360648 5.9897558) with tilt (-0.00049193009 -0.30956514 -0.00031341012) triclinic box = (-8.3970005 -7.4379257 -5.9897558) to (8.3970005 7.4379257 5.9897558) with tilt (-0.00049193009 -0.30956514 -0.00031341012) triclinic box = (-8.3970005 -7.4379257 -5.9912548) to (8.3970005 7.4379257 5.9912548) with tilt (-0.00049193009 -0.30956514 -0.00031341012) triclinic box = (-8.3970005 -7.4379257 -5.9912548) to (8.3970005 7.4379257 5.9912548) with tilt (-0.0004920532 -0.30956514 -0.00031341012) triclinic box = (-8.3970005 -7.4379257 -5.9912548) to (8.3970005 7.4379257 5.9912548) with tilt (-0.0004920532 -0.30964261 -0.00031341012) triclinic box = (-8.3970005 -7.4379257 -5.9912548) to (8.3970005 7.4379257 5.9912548) with tilt (-0.0004920532 -0.30964261 -0.00031348855) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195134 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020512222 estimated relative force accuracy = 6.1771948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.016946822 -3.8231342 -2423.2087 1436.3287 -782.52353 21.868421 -2924.6857 16.998345 -88.16357 -2391.5211 1417.5462 -772.29068 21.582454 -2886.4404 16.776062 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 7.439786572628564798 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 7.439786572628564798 z final -5.9927536999404873441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 7.439786572628564798 z final -5.9927536999404873441 5.9927536999404873441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 7.439786572628564798 z final -5.9927536999404873441 5.9927536999404873441 xy final -0.00049217630580602913896 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 7.439786572628564798 z final -5.9927536999404873441 5.9927536999404873441 xy final -0.00049217630580602913896 xz final -0.3097200799762009904 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991013237970939542 8.3991013237970939542 y final -7.439786572628564798 7.439786572628564798 z final -5.9927536999404873441 5.9927536999404873441 xy final -0.00049217630580602913896 xz final -0.3097200799762009904 yz final -0.00031356698133712211781 remap Changing box ... triclinic box = (-8.3991013 -7.4379257 -5.9912548) to (8.3991013 7.4379257 5.9912548) with tilt (-0.0004920532 -0.30964261 -0.00031348855) triclinic box = (-8.3991013 -7.4397866 -5.9912548) to (8.3991013 7.4397866 5.9912548) with tilt (-0.0004920532 -0.30964261 -0.00031348855) triclinic box = (-8.3991013 -7.4397866 -5.9927537) to (8.3991013 7.4397866 5.9927537) with tilt (-0.0004920532 -0.30964261 -0.00031348855) triclinic box = (-8.3991013 -7.4397866 -5.9927537) to (8.3991013 7.4397866 5.9927537) with tilt (-0.00049217631 -0.30964261 -0.00031348855) triclinic box = (-8.3991013 -7.4397866 -5.9927537) to (8.3991013 7.4397866 5.9927537) with tilt (-0.00049217631 -0.30972008 -0.00031348855) triclinic box = (-8.3991013 -7.4397866 -5.9927537) to (8.3991013 7.4397866 5.9927537) with tilt (-0.00049217631 -0.30972008 -0.00031356698) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193904 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020526162 estimated relative force accuracy = 6.1813926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.011391661 -3.8231209 -3168.7415 690.48421 -1526.7415 21.763547 -2925.2755 17.010761 -88.163264 -3127.3047 681.45494 -1506.7767 21.478951 -2887.0224 16.788316 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 7.4416474497102624852 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 7.4416474497102624852 z final -5.9942526378344194171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 7.4416474497102624852 z final -5.9942526378344194171 5.9942526378344194171 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 7.4416474497102624852 z final -5.9942526378344194171 5.9942526378344194171 xy final -0.00049229941143529520019 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 7.4416474497102624852 z final -5.9942526378344194171 5.9942526378344194171 xy final -0.00049229941143529520019 xz final -0.30979754873057224751 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012021495409161531 8.4012021495409161531 y final -7.4416474497102624852 7.4416474497102624852 z final -5.9942526378344194171 5.9942526378344194171 xy final -0.00049229941143529520019 xz final -0.30979754873057224751 yz final -0.0003136454122979367683 remap Changing box ... triclinic box = (-8.4012021 -7.4397866 -5.9927537) to (8.4012021 7.4397866 5.9927537) with tilt (-0.00049217631 -0.30972008 -0.00031356698) triclinic box = (-8.4012021 -7.4416474 -5.9927537) to (8.4012021 7.4416474 5.9927537) with tilt (-0.00049217631 -0.30972008 -0.00031356698) triclinic box = (-8.4012021 -7.4416474 -5.9942526) to (8.4012021 7.4416474 5.9942526) with tilt (-0.00049217631 -0.30972008 -0.00031356698) triclinic box = (-8.4012021 -7.4416474 -5.9942526) to (8.4012021 7.4416474 5.9942526) with tilt (-0.00049229941 -0.30972008 -0.00031356698) triclinic box = (-8.4012021 -7.4416474 -5.9942526) to (8.4012021 7.4416474 5.9942526) with tilt (-0.00049229941 -0.30979755 -0.00031356698) triclinic box = (-8.4012021 -7.4416474 -5.9942526) to (8.4012021 7.4416474 5.9942526) with tilt (-0.00049229941 -0.30979755 -0.00031364541) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192675 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002054011 estimated relative force accuracy = 6.185593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.0058393567 -3.8231085 -3914.1277 -55.353779 -2273.2575 21.880753 -2925.997 17.006231 -88.162976 -3862.9437 -54.629933 -2243.5307 21.594624 -2887.7345 16.783845 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 7.4435083267919601724 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 7.4435083267919601724 z final -5.9957515757283514901 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 7.4435083267919601724 z final -5.9957515757283514901 5.9957515757283514901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 7.4435083267919601724 z final -5.9957515757283514901 5.9957515757283514901 xy final -0.00049242251706456136983 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 7.4435083267919601724 z final -5.9957515757283514901 5.9957515757283514901 xy final -0.00049242251706456136983 xz final -0.30987501748494344911 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033029752847365756 8.4033029752847365756 y final -7.4435083267919601724 7.4435083267919601724 z final -5.9957515757283514901 5.9957515757283514901 xy final -0.00049242251706456136983 xz final -0.30987501748494344911 yz final -0.00031372384325875147301 remap Changing box ... triclinic box = (-8.403303 -7.4416474 -5.9942526) to (8.403303 7.4416474 5.9942526) with tilt (-0.00049229941 -0.30979755 -0.00031364541) triclinic box = (-8.403303 -7.4435083 -5.9942526) to (8.403303 7.4435083 5.9942526) with tilt (-0.00049229941 -0.30979755 -0.00031364541) triclinic box = (-8.403303 -7.4435083 -5.9957516) to (8.403303 7.4435083 5.9957516) with tilt (-0.00049229941 -0.30979755 -0.00031364541) triclinic box = (-8.403303 -7.4435083 -5.9957516) to (8.403303 7.4435083 5.9957516) with tilt (-0.00049242252 -0.30979755 -0.00031364541) triclinic box = (-8.403303 -7.4435083 -5.9957516) to (8.403303 7.4435083 5.9957516) with tilt (-0.00049242252 -0.30987502 -0.00031364541) triclinic box = (-8.403303 -7.4435083 -5.9957516) to (8.403303 7.4435083 5.9957516) with tilt (-0.00049242252 -0.30987502 -0.00031372384) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191445 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020554066 estimated relative force accuracy = 6.1897958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.00074312852 -3.82309 -4658.9734 -800.32377 -3018.3652 21.889163 -2925.6574 17.014535 -88.162549 -4598.0492 -789.85815 -2978.8949 21.602924 -2887.3994 16.792041 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 7.4453692038736587477 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 7.4453692038736587477 z final -5.9972505136222844513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 7.4453692038736587477 z final -5.9972505136222844513 5.9972505136222844513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 7.4453692038736587477 z final -5.9972505136222844513 5.9972505136222844513 xy final -0.00049254562269382753947 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 7.4453692038736587477 z final -5.9972505136222844513 5.9972505136222844513 xy final -0.00049254562269382753947 xz final -0.30995248623931470622 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054038010285587745 8.4054038010285587745 y final -7.4453692038736587477 7.4453692038736587477 z final -5.9972505136222844513 5.9972505136222844513 xy final -0.00049254562269382753947 xz final -0.30995248623931470622 yz final -0.00031380227421956617771 remap Changing box ... triclinic box = (-8.4054038 -7.4435083 -5.9957516) to (8.4054038 7.4435083 5.9957516) with tilt (-0.00049242252 -0.30987502 -0.00031372384) triclinic box = (-8.4054038 -7.4453692 -5.9957516) to (8.4054038 7.4453692 5.9957516) with tilt (-0.00049242252 -0.30987502 -0.00031372384) triclinic box = (-8.4054038 -7.4453692 -5.9972505) to (8.4054038 7.4453692 5.9972505) with tilt (-0.00049242252 -0.30987502 -0.00031372384) triclinic box = (-8.4054038 -7.4453692 -5.9972505) to (8.4054038 7.4453692 5.9972505) with tilt (-0.00049254562 -0.30987502 -0.00031372384) triclinic box = (-8.4054038 -7.4453692 -5.9972505) to (8.4054038 7.4453692 5.9972505) with tilt (-0.00049254562 -0.30995249 -0.00031372384) triclinic box = (-8.4054038 -7.4453692 -5.9972505) to (8.4054038 7.4453692 5.9972505) with tilt (-0.00049254562 -0.30995249 -0.00031380227) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190216 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002056803 estimated relative force accuracy = 6.1940012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.005276322 -3.823069 -5404.2964 -1544.6299 -3763.4636 21.894112 -2926.1278 17.01776 -88.162067 -5333.6259 -1524.4312 -3714.2498 21.607808 -2887.8636 16.795223 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 7.4472300809553555467 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 7.4472300809553555467 z final -5.9987494515162156361 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 7.4472300809553555467 z final -5.9987494515162156361 5.9987494515162156361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 7.4472300809553555467 z final -5.9987494515162156361 5.9987494515162156361 xy final -0.0004926687283230936007 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 7.4472300809553555467 z final -5.9987494515162156361 5.9987494515162156361 xy final -0.0004926687283230936007 xz final -0.31002995499368590782 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075046267723791971 8.4075046267723791971 y final -7.4472300809553555467 7.4472300809553555467 z final -5.9987494515162156361 5.9987494515162156361 xy final -0.0004926687283230936007 xz final -0.31002995499368590782 yz final -0.0003138807051803808282 remap Changing box ... triclinic box = (-8.4075046 -7.4453692 -5.9972505) to (8.4075046 7.4453692 5.9972505) with tilt (-0.00049254562 -0.30995249 -0.00031380227) triclinic box = (-8.4075046 -7.4472301 -5.9972505) to (8.4075046 7.4472301 5.9972505) with tilt (-0.00049254562 -0.30995249 -0.00031380227) triclinic box = (-8.4075046 -7.4472301 -5.9987495) to (8.4075046 7.4472301 5.9987495) with tilt (-0.00049254562 -0.30995249 -0.00031380227) triclinic box = (-8.4075046 -7.4472301 -5.9987495) to (8.4075046 7.4472301 5.9987495) with tilt (-0.00049266873 -0.30995249 -0.00031380227) triclinic box = (-8.4075046 -7.4472301 -5.9987495) to (8.4075046 7.4472301 5.9987495) with tilt (-0.00049266873 -0.31002995 -0.00031380227) triclinic box = (-8.4075046 -7.4472301 -5.9987495) to (8.4075046 7.4472301 5.9987495) with tilt (-0.00049266873 -0.31002995 -0.00031388071) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188987 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020582003 estimated relative force accuracy = 6.198209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.010834065 -3.8230354 -6147.654 -2288.1109 -4504.2905 21.903445 -2925.8486 17.023012 -88.161292 -6067.2628 -2258.1899 -4445.3891 21.61702 -2887.5881 16.800407 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 7.4490909580370541221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 7.4490909580370541221 z final -6.0002483894101477091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 7.4490909580370541221 z final -6.0002483894101477091 6.0002483894101477091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 7.4490909580370541221 z final -6.0002483894101477091 6.0002483894101477091 xy final -0.00049279183395235977034 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 7.4490909580370541221 z final -6.0002483894101477091 6.0002483894101477091 xy final -0.00049279183395235977034 xz final -0.31010742374805716493 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096054525161996196 8.4096054525161996196 y final -7.4490909580370541221 7.4490909580370541221 z final -6.0002483894101477091 6.0002483894101477091 xy final -0.00049279183395235977034 xz final -0.31010742374805716493 yz final -0.0003139591361411955329 remap Changing box ... triclinic box = (-8.4096055 -7.4472301 -5.9987495) to (8.4096055 7.4472301 5.9987495) with tilt (-0.00049266873 -0.31002995 -0.00031388071) triclinic box = (-8.4096055 -7.449091 -5.9987495) to (8.4096055 7.449091 5.9987495) with tilt (-0.00049266873 -0.31002995 -0.00031388071) triclinic box = (-8.4096055 -7.449091 -6.0002484) to (8.4096055 7.449091 6.0002484) with tilt (-0.00049266873 -0.31002995 -0.00031388071) triclinic box = (-8.4096055 -7.449091 -6.0002484) to (8.4096055 7.449091 6.0002484) with tilt (-0.00049279183 -0.31002995 -0.00031388071) triclinic box = (-8.4096055 -7.449091 -6.0002484) to (8.4096055 7.449091 6.0002484) with tilt (-0.00049279183 -0.31010742 -0.00031388071) triclinic box = (-8.4096055 -7.449091 -6.0002484) to (8.4096055 7.449091 6.0002484) with tilt (-0.00049279183 -0.31010742 -0.00031395914) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187757 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020595984 estimated relative force accuracy = 6.2024193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.016392391 -3.822999 -6888.9504 -3030.9638 -5247.5366 21.910624 -2927.2628 17.027222 -88.160451 -6798.8655 -2991.3287 -5178.9159 21.624104 -2888.9838 16.804562 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 7.4509518351187509211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 7.4509518351187509211 z final -6.0017473273040788939 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 7.4509518351187509211 z final -6.0017473273040788939 6.0017473273040788939 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 7.4509518351187509211 z final -6.0017473273040788939 6.0017473273040788939 xy final -0.00049291493958162583156 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 7.4509518351187509211 z final -6.0017473273040788939 6.0017473273040788939 xy final -0.00049291493958162583156 xz final -0.31018489250242836652 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4117062782600200421 8.4117062782600200421 y final -7.4509518351187509211 7.4509518351187509211 z final -6.0017473273040788939 6.0017473273040788939 xy final -0.00049291493958162583156 xz final -0.31018489250242836652 yz final -0.00031403756710201018339 remap Changing box ... triclinic box = (-8.4117063 -7.449091 -6.0002484) to (8.4117063 7.449091 6.0002484) with tilt (-0.00049279183 -0.31010742 -0.00031395914) triclinic box = (-8.4117063 -7.4509518 -6.0002484) to (8.4117063 7.4509518 6.0002484) with tilt (-0.00049279183 -0.31010742 -0.00031395914) triclinic box = (-8.4117063 -7.4509518 -6.0017473) to (8.4117063 7.4509518 6.0017473) with tilt (-0.00049279183 -0.31010742 -0.00031395914) triclinic box = (-8.4117063 -7.4509518 -6.0017473) to (8.4117063 7.4509518 6.0017473) with tilt (-0.00049291494 -0.31010742 -0.00031395914) triclinic box = (-8.4117063 -7.4509518 -6.0017473) to (8.4117063 7.4509518 6.0017473) with tilt (-0.00049291494 -0.31018489 -0.00031395914) triclinic box = (-8.4117063 -7.4509518 -6.0017473) to (8.4117063 7.4509518 6.0017473) with tilt (-0.00049291494 -0.31018489 -0.00031403757) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186528 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020609973 estimated relative force accuracy = 6.2066321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.021951157 -3.8229612 -7631.8834 -3772.6116 -5990.0116 21.913722 -2927.9469 17.032451 -88.15958 -7532.0833 -3723.2781 -5911.6819 21.627162 -2889.6589 16.809723 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 7.4528127122004494964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 7.4528127122004494964 z final -6.0032462651980118551 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 7.4528127122004494964 z final -6.0032462651980118551 6.0032462651980118551 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 7.4528127122004494964 z final -6.0032462651980118551 6.0032462651980118551 xy final -0.00049303804521089210963 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 7.4528127122004494964 z final -6.0032462651980118551 6.0032462651980118551 xy final -0.00049303804521089210963 xz final -0.31026236125679962363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.413807104003842241 8.413807104003842241 y final -7.4528127122004494964 7.4528127122004494964 z final -6.0032462651980118551 6.0032462651980118551 xy final -0.00049303804521089210963 xz final -0.31026236125679962363 yz final -0.00031411599806282488809 remap Changing box ... triclinic box = (-8.4138071 -7.4509518 -6.0017473) to (8.4138071 7.4509518 6.0017473) with tilt (-0.00049291494 -0.31018489 -0.00031403757) triclinic box = (-8.4138071 -7.4528127 -6.0017473) to (8.4138071 7.4528127 6.0017473) with tilt (-0.00049291494 -0.31018489 -0.00031403757) triclinic box = (-8.4138071 -7.4528127 -6.0032463) to (8.4138071 7.4528127 6.0032463) with tilt (-0.00049291494 -0.31018489 -0.00031403757) triclinic box = (-8.4138071 -7.4528127 -6.0032463) to (8.4138071 7.4528127 6.0032463) with tilt (-0.00049303805 -0.31018489 -0.00031403757) triclinic box = (-8.4138071 -7.4528127 -6.0032463) to (8.4138071 7.4528127 6.0032463) with tilt (-0.00049303805 -0.31026236 -0.00031403757) triclinic box = (-8.4138071 -7.4528127 -6.0032463) to (8.4138071 7.4528127 6.0032463) with tilt (-0.00049303805 -0.31026236 -0.000314116) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185299 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002062397 estimated relative force accuracy = 6.2108474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.027510408 -3.8229207 -8374.1166 -4514.0017 -6732.0009 21.923849 -2928.5303 17.040229 -88.158646 -8264.6105 -4454.9733 -6643.9683 21.637156 -2890.2347 16.817398 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 7.45467358928214896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 7.45467358928214896 z final -6.0047452030919439281 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 7.45467358928214896 z final -6.0047452030919439281 6.0047452030919439281 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 7.45467358928214896 z final -6.0047452030919439281 6.0047452030919439281 xy final -0.00049316115084015827927 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 7.45467358928214896 z final -6.0047452030919439281 6.0047452030919439281 xy final -0.00049316115084015827927 xz final -0.31033983001117088074 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4159079297476644399 8.4159079297476644399 y final -7.45467358928214896 7.45467358928214896 z final -6.0047452030919439281 6.0047452030919439281 xy final -0.00049316115084015827927 xz final -0.31033983001117088074 yz final -0.00031419442902363959279 remap Changing box ... triclinic box = (-8.4159079 -7.4528127 -6.0032463) to (8.4159079 7.4528127 6.0032463) with tilt (-0.00049303805 -0.31026236 -0.000314116) triclinic box = (-8.4159079 -7.4546736 -6.0032463) to (8.4159079 7.4546736 6.0032463) with tilt (-0.00049303805 -0.31026236 -0.000314116) triclinic box = (-8.4159079 -7.4546736 -6.0047452) to (8.4159079 7.4546736 6.0047452) with tilt (-0.00049303805 -0.31026236 -0.000314116) triclinic box = (-8.4159079 -7.4546736 -6.0047452) to (8.4159079 7.4546736 6.0047452) with tilt (-0.00049316115 -0.31026236 -0.000314116) triclinic box = (-8.4159079 -7.4546736 -6.0047452) to (8.4159079 7.4546736 6.0047452) with tilt (-0.00049316115 -0.31033983 -0.000314116) triclinic box = (-8.4159079 -7.4546736 -6.0047452) to (8.4159079 7.4546736 6.0047452) with tilt (-0.00049316115 -0.31033983 -0.00031419443) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918407 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020637976 estimated relative force accuracy = 6.2150651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.033066078 -3.8228728 -9114.4815 -5254.4108 -7472.2207 21.914326 -2928.1856 16.869261 -88.157543 -8995.2938 -5185.7002 -7374.5085 21.627758 -2889.8945 16.648666 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 7.456534466363845759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 7.456534466363845759 z final -6.0062441409858760011 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 7.456534466363845759 z final -6.0062441409858760011 6.0062441409858760011 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 7.456534466363845759 z final -6.0062441409858760011 6.0062441409858760011 xy final -0.00049328425646942434049 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 7.456534466363845759 z final -6.0062441409858760011 6.0062441409858760011 xy final -0.00049328425646942434049 xz final -0.31041729876554208234 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4180087554914848624 8.4180087554914848624 y final -7.456534466363845759 7.456534466363845759 z final -6.0062441409858760011 6.0062441409858760011 xy final -0.00049328425646942434049 xz final -0.31041729876554208234 yz final -0.00031427285998445424328 remap Changing box ... triclinic box = (-8.4180088 -7.4546736 -6.0047452) to (8.4180088 7.4546736 6.0047452) with tilt (-0.00049316115 -0.31033983 -0.00031419443) triclinic box = (-8.4180088 -7.4565345 -6.0047452) to (8.4180088 7.4565345 6.0047452) with tilt (-0.00049316115 -0.31033983 -0.00031419443) triclinic box = (-8.4180088 -7.4565345 -6.0062441) to (8.4180088 7.4565345 6.0062441) with tilt (-0.00049316115 -0.31033983 -0.00031419443) triclinic box = (-8.4180088 -7.4565345 -6.0062441) to (8.4180088 7.4565345 6.0062441) with tilt (-0.00049328426 -0.31033983 -0.00031419443) triclinic box = (-8.4180088 -7.4565345 -6.0062441) to (8.4180088 7.4565345 6.0062441) with tilt (-0.00049328426 -0.3104173 -0.00031419443) triclinic box = (-8.4180088 -7.4565345 -6.0062441) to (8.4180088 7.4565345 6.0062441) with tilt (-0.00049328426 -0.3104173 -0.00031427286) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182841 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002065199 estimated relative force accuracy = 6.2192854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.038630896 -3.8228204 -9854.3601 -5994.0526 -8212.2706 21.931598 -2928.6986 17.048022 -88.156334 -9725.4973 -5915.6699 -8104.8809 21.644804 -2890.4008 16.825089 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 7.4583953434455443343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 7.4583953434455443343 z final -6.0077430788798080741 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 7.4583953434455443343 z final -6.0077430788798080741 6.0077430788798080741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 7.4583953434455443343 z final -6.0077430788798080741 6.0077430788798080741 xy final -0.00049340736209869051013 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 7.4583953434455443343 z final -6.0077430788798080741 6.0077430788798080741 xy final -0.00049340736209869051013 xz final -0.31049476751991333945 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.420109581235305285 8.420109581235305285 y final -7.4583953434455443343 7.4583953434455443343 z final -6.0077430788798080741 6.0077430788798080741 xy final -0.00049340736209869051013 xz final -0.31049476751991333945 yz final -0.00031435129094526900219 remap Changing box ... triclinic box = (-8.4201096 -7.4565345 -6.0062441) to (8.4201096 7.4565345 6.0062441) with tilt (-0.00049328426 -0.3104173 -0.00031427286) triclinic box = (-8.4201096 -7.4583953 -6.0062441) to (8.4201096 7.4583953 6.0062441) with tilt (-0.00049328426 -0.3104173 -0.00031427286) triclinic box = (-8.4201096 -7.4583953 -6.0077431) to (8.4201096 7.4583953 6.0077431) with tilt (-0.00049328426 -0.3104173 -0.00031427286) triclinic box = (-8.4201096 -7.4583953 -6.0077431) to (8.4201096 7.4583953 6.0077431) with tilt (-0.00049340736 -0.3104173 -0.00031427286) triclinic box = (-8.4201096 -7.4583953 -6.0077431) to (8.4201096 7.4583953 6.0077431) with tilt (-0.00049340736 -0.31049477 -0.00031427286) triclinic box = (-8.4201096 -7.4583953 -6.0077431) to (8.4201096 7.4583953 6.0077431) with tilt (-0.00049340736 -0.31049477 -0.00031435129) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181613 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020666012 estimated relative force accuracy = 6.2235082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.044190856 -3.8227654 -10594.436 -6733.1728 -8952.0809 21.942272 -2929.2315 17.054065 -88.155064 -10455.896 -6645.1249 -8835.0169 21.655339 -2890.9268 16.831054 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 7.4602562205272429097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 7.4602562205272429097 z final -6.0092420167737410353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 7.4602562205272429097 z final -6.0092420167737410353 6.0092420167737410353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 7.4602562205272429097 z final -6.0092420167737410353 6.0092420167737410353 xy final -0.00049353046772795667978 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 7.4602562205272429097 z final -6.0092420167737410353 6.0092420167737410353 xy final -0.00049353046772795667978 xz final -0.31057223627428459656 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4222104069791274839 8.4222104069791274839 y final -7.4602562205272429097 7.4602562205272429097 z final -6.0092420167737410353 6.0092420167737410353 xy final -0.00049353046772795667978 xz final -0.31057223627428459656 yz final -0.00031442972190608370689 remap Changing box ... triclinic box = (-8.4222104 -7.4583953 -6.0077431) to (8.4222104 7.4583953 6.0077431) with tilt (-0.00049340736 -0.31049477 -0.00031435129) triclinic box = (-8.4222104 -7.4602562 -6.0077431) to (8.4222104 7.4602562 6.0077431) with tilt (-0.00049340736 -0.31049477 -0.00031435129) triclinic box = (-8.4222104 -7.4602562 -6.009242) to (8.4222104 7.4602562 6.009242) with tilt (-0.00049340736 -0.31049477 -0.00031435129) triclinic box = (-8.4222104 -7.4602562 -6.009242) to (8.4222104 7.4602562 6.009242) with tilt (-0.00049353047 -0.31049477 -0.00031435129) triclinic box = (-8.4222104 -7.4602562 -6.009242) to (8.4222104 7.4602562 6.009242) with tilt (-0.00049353047 -0.31057224 -0.00031435129) triclinic box = (-8.4222104 -7.4602562 -6.009242) to (8.4222104 7.4602562 6.009242) with tilt (-0.00049353047 -0.31057224 -0.00031442972) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180384 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020680043 estimated relative force accuracy = 6.2277334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.04975205 -3.822706 -11333.834 -7471.5308 -9691.1988 21.948528 -2929.7754 17.060127 -88.153695 -11185.624 -7373.8276 -9564.4696 21.661513 -2891.4635 16.837036 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 7.4621170976089397087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 7.4621170976089397087 z final -6.0107409546676722201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 7.4621170976089397087 z final -6.0107409546676722201 6.0107409546676722201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 7.4621170976089397087 z final -6.0107409546676722201 6.0107409546676722201 xy final -0.000493653573357222741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 7.4621170976089397087 z final -6.0107409546676722201 6.0107409546676722201 xy final -0.000493653573357222741 xz final -0.31064970502865579816 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4243112327229479064 8.4243112327229479064 y final -7.4621170976089397087 7.4621170976089397087 z final -6.0107409546676722201 6.0107409546676722201 xy final -0.000493653573357222741 xz final -0.31064970502865579816 yz final -0.00031450815286689835738 remap Changing box ... triclinic box = (-8.4243112 -7.4602562 -6.009242) to (8.4243112 7.4602562 6.009242) with tilt (-0.00049353047 -0.31057224 -0.00031442972) triclinic box = (-8.4243112 -7.4621171 -6.009242) to (8.4243112 7.4621171 6.009242) with tilt (-0.00049353047 -0.31057224 -0.00031442972) triclinic box = (-8.4243112 -7.4621171 -6.010741) to (8.4243112 7.4621171 6.010741) with tilt (-0.00049353047 -0.31057224 -0.00031442972) triclinic box = (-8.4243112 -7.4621171 -6.010741) to (8.4243112 7.4621171 6.010741) with tilt (-0.00049365357 -0.31057224 -0.00031442972) triclinic box = (-8.4243112 -7.4621171 -6.010741) to (8.4243112 7.4621171 6.010741) with tilt (-0.00049365357 -0.31064971 -0.00031442972) triclinic box = (-8.4243112 -7.4621171 -6.010741) to (8.4243112 7.4621171 6.010741) with tilt (-0.00049365357 -0.31064971 -0.00031450815) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179155 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020694081 estimated relative force accuracy = 6.2319611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.05531321 -3.8226418 -12072.516 -8209.2294 -10429.634 21.952309 -2930.2788 17.062415 -88.152215 -11914.647 -8101.8795 -10293.249 21.665244 -2891.9603 16.839294 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 7.463977974690638284 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 7.463977974690638284 z final -6.0122398925616042931 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 7.463977974690638284 z final -6.0122398925616042931 6.0122398925616042931 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 7.463977974690638284 z final -6.0122398925616042931 6.0122398925616042931 xy final -0.00049377667898648891064 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 7.463977974690638284 z final -6.0122398925616042931 6.0122398925616042931 xy final -0.00049377667898648891064 xz final -0.31072717378302705526 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4264120584667701053 8.4264120584667701053 y final -7.463977974690638284 7.463977974690638284 z final -6.0122398925616042931 6.0122398925616042931 xy final -0.00049377667898648891064 xz final -0.31072717378302705526 yz final -0.00031458658382771306208 remap Changing box ... triclinic box = (-8.4264121 -7.4621171 -6.010741) to (8.4264121 7.4621171 6.010741) with tilt (-0.00049365357 -0.31064971 -0.00031450815) triclinic box = (-8.4264121 -7.463978 -6.010741) to (8.4264121 7.463978 6.010741) with tilt (-0.00049365357 -0.31064971 -0.00031450815) triclinic box = (-8.4264121 -7.463978 -6.0122399) to (8.4264121 7.463978 6.0122399) with tilt (-0.00049365357 -0.31064971 -0.00031450815) triclinic box = (-8.4264121 -7.463978 -6.0122399) to (8.4264121 7.463978 6.0122399) with tilt (-0.00049377668 -0.31064971 -0.00031450815) triclinic box = (-8.4264121 -7.463978 -6.0122399) to (8.4264121 7.463978 6.0122399) with tilt (-0.00049377668 -0.31072717 -0.00031450815) triclinic box = (-8.4264121 -7.463978 -6.0122399) to (8.4264121 7.463978 6.0122399) with tilt (-0.00049377668 -0.31072717 -0.00031458658) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177927 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020708128 estimated relative force accuracy = 6.2361913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.060874662 -3.8225718 -12810.379 -8946.0625 -11167.149 21.959994 -2930.8398 17.069237 -88.1506 -12642.861 -8829.0772 -11021.119 21.672829 -2892.514 16.846027 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 7.465838851772335083 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 7.465838851772335083 z final -6.0137388304555354779 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 7.465838851772335083 z final -6.0137388304555354779 6.0137388304555354779 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 7.465838851772335083 z final -6.0137388304555354779 6.0137388304555354779 xy final -0.00049389978461575497187 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 7.465838851772335083 z final -6.0137388304555354779 6.0137388304555354779 xy final -0.00049389978461575497187 xz final -0.31080464253739825686 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4285128842105905278 8.4285128842105905278 y final -7.465838851772335083 7.465838851772335083 z final -6.0137388304555354779 6.0137388304555354779 xy final -0.00049389978461575497187 xz final -0.31080464253739825686 yz final -0.00031466501478852771257 remap Changing box ... triclinic box = (-8.4285129 -7.463978 -6.0122399) to (8.4285129 7.463978 6.0122399) with tilt (-0.00049377668 -0.31072717 -0.00031458658) triclinic box = (-8.4285129 -7.4658389 -6.0122399) to (8.4285129 7.4658389 6.0122399) with tilt (-0.00049377668 -0.31072717 -0.00031458658) triclinic box = (-8.4285129 -7.4658389 -6.0137388) to (8.4285129 7.4658389 6.0137388) with tilt (-0.00049377668 -0.31072717 -0.00031458658) triclinic box = (-8.4285129 -7.4658389 -6.0137388) to (8.4285129 7.4658389 6.0137388) with tilt (-0.00049389978 -0.31072717 -0.00031458658) triclinic box = (-8.4285129 -7.4658389 -6.0137388) to (8.4285129 7.4658389 6.0137388) with tilt (-0.00049389978 -0.31080464 -0.00031458658) triclinic box = (-8.4285129 -7.4658389 -6.0137388) to (8.4285129 7.4658389 6.0137388) with tilt (-0.00049389978 -0.31080464 -0.00031466501) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176698 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020722184 estimated relative force accuracy = 6.2404241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.066436752 -3.8224977 -13547.557 -9682.2416 -11904.088 21.966871 -2931.4137 17.078026 -88.148892 -13370.399 -9555.6295 -11748.421 21.679616 -2893.0804 16.854701 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 7.4676997288540336584 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 7.4676997288540336584 z final -6.0152377683494684391 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 7.4676997288540336584 z final -6.0152377683494684391 6.0152377683494684391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 7.4676997288540336584 z final -6.0152377683494684391 6.0152377683494684391 xy final -0.00049402289024502114151 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 7.4676997288540336584 z final -6.0152377683494684391 6.0152377683494684391 xy final -0.00049402289024502114151 xz final -0.31088211129176951397 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4306137099544109503 8.4306137099544109503 y final -7.4676997288540336584 7.4676997288540336584 z final -6.0152377683494684391 6.0152377683494684391 xy final -0.00049402289024502114151 xz final -0.31088211129176951397 yz final -0.00031474344574934241727 remap Changing box ... triclinic box = (-8.4306137 -7.4658389 -6.0137388) to (8.4306137 7.4658389 6.0137388) with tilt (-0.00049389978 -0.31080464 -0.00031466501) triclinic box = (-8.4306137 -7.4676997 -6.0137388) to (8.4306137 7.4676997 6.0137388) with tilt (-0.00049389978 -0.31080464 -0.00031466501) triclinic box = (-8.4306137 -7.4676997 -6.0152378) to (8.4306137 7.4676997 6.0152378) with tilt (-0.00049389978 -0.31080464 -0.00031466501) triclinic box = (-8.4306137 -7.4676997 -6.0152378) to (8.4306137 7.4676997 6.0152378) with tilt (-0.00049402289 -0.31080464 -0.00031466501) triclinic box = (-8.4306137 -7.4676997 -6.0152378) to (8.4306137 7.4676997 6.0152378) with tilt (-0.00049402289 -0.31088211 -0.00031466501) triclinic box = (-8.4306137 -7.4676997 -6.0152378) to (8.4306137 7.4676997 6.0152378) with tilt (-0.00049402289 -0.31088211 -0.00031474345) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917547 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020736247 estimated relative force accuracy = 6.2446593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.07199933 -3.8224188 -14284.019 -10417.684 -12640.262 21.974733 -2931.9373 17.081717 -88.147073 -14097.23 -10281.454 -12474.969 21.687375 -2893.5971 16.858344 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 7.4695606059357322337 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 7.4695606059357322337 z final -6.0167367062434014002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 7.4695606059357322337 z final -6.0167367062434014002 6.0167367062434014002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 7.4695606059357322337 z final -6.0167367062434014002 6.0167367062434014002 xy final -0.00049414599587428731115 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 7.4695606059357322337 z final -6.0167367062434014002 6.0167367062434014002 xy final -0.00049414599587428731115 xz final -0.31095958004614077108 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4327145356982331492 8.4327145356982331492 y final -7.4695606059357322337 7.4695606059357322337 z final -6.0167367062434014002 6.0167367062434014002 xy final -0.00049414599587428731115 xz final -0.31095958004614077108 yz final -0.00031482187671015712197 remap Changing box ... triclinic box = (-8.4327145 -7.4676997 -6.0152378) to (8.4327145 7.4676997 6.0152378) with tilt (-0.00049402289 -0.31088211 -0.00031474345) triclinic box = (-8.4327145 -7.4695606 -6.0152378) to (8.4327145 7.4695606 6.0152378) with tilt (-0.00049402289 -0.31088211 -0.00031474345) triclinic box = (-8.4327145 -7.4695606 -6.0167367) to (8.4327145 7.4695606 6.0167367) with tilt (-0.00049402289 -0.31088211 -0.00031474345) triclinic box = (-8.4327145 -7.4695606 -6.0167367) to (8.4327145 7.4695606 6.0167367) with tilt (-0.000494146 -0.31088211 -0.00031474345) triclinic box = (-8.4327145 -7.4695606 -6.0167367) to (8.4327145 7.4695606 6.0167367) with tilt (-0.000494146 -0.31095958 -0.00031474345) triclinic box = (-8.4327145 -7.4695606 -6.0167367) to (8.4327145 7.4695606 6.0167367) with tilt (-0.000494146 -0.31095958 -0.00031482188) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174241 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020750319 estimated relative force accuracy = 6.2488969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.07756225 -3.822335 -15019.74 -11152.439 -13375.664 21.981521 -2932.4929 17.085814 -88.14514 -14823.331 -11006.602 -13200.754 21.694074 -2894.1455 16.862387 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89406 ave 89406 max 89406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89406 Ave neighs/atom = 413.91667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 7.4714214830174290327 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 7.4714214830174290327 z final -6.018235644137332585 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 7.4714214830174290327 z final -6.018235644137332585 6.018235644137332585 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 7.4714214830174290327 z final -6.018235644137332585 6.018235644137332585 xy final -0.00049426910150355348079 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 7.4714214830174290327 z final -6.018235644137332585 6.018235644137332585 xy final -0.00049426910150355348079 xz final -0.31103704880051197268 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4348153614420535717 8.4348153614420535717 y final -7.4714214830174290327 7.4714214830174290327 z final -6.018235644137332585 6.018235644137332585 xy final -0.00049426910150355348079 xz final -0.31103704880051197268 yz final -0.00031490030767097177246 remap Changing box ... triclinic box = (-8.4348154 -7.4695606 -6.0167367) to (8.4348154 7.4695606 6.0167367) with tilt (-0.000494146 -0.31095958 -0.00031482188) triclinic box = (-8.4348154 -7.4714215 -6.0167367) to (8.4348154 7.4714215 6.0167367) with tilt (-0.000494146 -0.31095958 -0.00031482188) triclinic box = (-8.4348154 -7.4714215 -6.0182356) to (8.4348154 7.4714215 6.0182356) with tilt (-0.000494146 -0.31095958 -0.00031482188) triclinic box = (-8.4348154 -7.4714215 -6.0182356) to (8.4348154 7.4714215 6.0182356) with tilt (-0.0004942691 -0.31095958 -0.00031482188) triclinic box = (-8.4348154 -7.4714215 -6.0182356) to (8.4348154 7.4714215 6.0182356) with tilt (-0.0004942691 -0.31103705 -0.00031482188) triclinic box = (-8.4348154 -7.4714215 -6.0182356) to (8.4348154 7.4714215 6.0182356) with tilt (-0.0004942691 -0.31103705 -0.00031490031) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173013 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020764399 estimated relative force accuracy = 6.2531371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.08312513 -3.8222458 -15754.693 -11886.349 -14110.314 21.984492 -2933.0927 17.091232 -88.143083 -15548.673 -11730.914 -13925.797 21.697007 -2894.7375 16.867735 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89280 ave 89280 max 89280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89280 Ave neighs/atom = 413.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 7.4732823600991276081 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 7.4732823600991276081 z final -6.019734582031264658 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 7.4732823600991276081 z final -6.019734582031264658 6.019734582031264658 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 7.4732823600991276081 z final -6.019734582031264658 6.019734582031264658 xy final -0.00049439220713281965044 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 7.4732823600991276081 z final -6.019734582031264658 6.019734582031264658 xy final -0.00049439220713281965044 xz final -0.31111451755488322979 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4369161871858757706 8.4369161871858757706 y final -7.4732823600991276081 7.4732823600991276081 z final -6.019734582031264658 6.019734582031264658 xy final -0.00049439220713281965044 xz final -0.31111451755488322979 yz final -0.00031497873863178647716 remap Changing box ... triclinic box = (-8.4369162 -7.4714215 -6.0182356) to (8.4369162 7.4714215 6.0182356) with tilt (-0.0004942691 -0.31103705 -0.00031490031) triclinic box = (-8.4369162 -7.4732824 -6.0182356) to (8.4369162 7.4732824 6.0182356) with tilt (-0.0004942691 -0.31103705 -0.00031490031) triclinic box = (-8.4369162 -7.4732824 -6.0197346) to (8.4369162 7.4732824 6.0197346) with tilt (-0.0004942691 -0.31103705 -0.00031490031) triclinic box = (-8.4369162 -7.4732824 -6.0197346) to (8.4369162 7.4732824 6.0197346) with tilt (-0.00049439221 -0.31103705 -0.00031490031) triclinic box = (-8.4369162 -7.4732824 -6.0197346) to (8.4369162 7.4732824 6.0197346) with tilt (-0.00049439221 -0.31111452 -0.00031490031) triclinic box = (-8.4369162 -7.4732824 -6.0197346) to (8.4369162 7.4732824 6.0197346) with tilt (-0.00049439221 -0.31111452 -0.00031497874) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171785 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020778488 estimated relative force accuracy = 6.2573798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.088687853 -3.8221513 -16488.886 -12618.962 -14844.005 21.995113 -2933.5073 17.095377 -88.140904 -16273.266 -12453.947 -14649.894 21.707488 -2895.1466 16.871825 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89280 ave 89280 max 89280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89280 Ave neighs/atom = 413.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 7.4751432371808270716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 7.4751432371808270716 z final -6.0212335199251976192 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 7.4751432371808270716 z final -6.0212335199251976192 6.0212335199251976192 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 7.4751432371808270716 z final -6.0212335199251976192 6.0212335199251976192 xy final -0.00049451531276208582008 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 7.4751432371808270716 z final -6.0212335199251976192 6.0212335199251976192 xy final -0.00049451531276208582008 xz final -0.3111919863092544869 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4390170129296979695 8.4390170129296979695 y final -7.4751432371808270716 7.4751432371808270716 z final -6.0212335199251976192 6.0212335199251976192 xy final -0.00049451531276208582008 xz final -0.3111919863092544869 yz final -0.00031505716959260118186 remap Changing box ... triclinic box = (-8.439017 -7.4732824 -6.0197346) to (8.439017 7.4732824 6.0197346) with tilt (-0.00049439221 -0.31111452 -0.00031497874) triclinic box = (-8.439017 -7.4751432 -6.0197346) to (8.439017 7.4751432 6.0197346) with tilt (-0.00049439221 -0.31111452 -0.00031497874) triclinic box = (-8.439017 -7.4751432 -6.0212335) to (8.439017 7.4751432 6.0212335) with tilt (-0.00049439221 -0.31111452 -0.00031497874) triclinic box = (-8.439017 -7.4751432 -6.0212335) to (8.439017 7.4751432 6.0212335) with tilt (-0.00049451531 -0.31111452 -0.00031497874) triclinic box = (-8.439017 -7.4751432 -6.0212335) to (8.439017 7.4751432 6.0212335) with tilt (-0.00049451531 -0.31119199 -0.00031497874) triclinic box = (-8.439017 -7.4751432 -6.0212335) to (8.439017 7.4751432 6.0212335) with tilt (-0.00049451531 -0.31119199 -0.00031505717) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170556 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020792584 estimated relative force accuracy = 6.261625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.094252349 -3.8220518 -17222.077 -13350.865 -15577.212 22.002901 -2933.9965 17.104012 -88.13861 -16996.869 -13176.279 -15373.513 21.715175 -2895.6294 16.880347 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89226 ave 89226 max 89226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89226 Ave neighs/atom = 413.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 7.4770041142625238706 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 7.4770041142625238706 z final -6.022732457819128804 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 7.4770041142625238706 z final -6.022732457819128804 6.022732457819128804 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 7.4770041142625238706 z final -6.022732457819128804 6.022732457819128804 xy final -0.0004946384183913518813 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 7.4770041142625238706 z final -6.022732457819128804 6.022732457819128804 xy final -0.0004946384183913518813 xz final -0.3112694550636256885 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4411178386735166157 8.4411178386735166157 y final -7.4770041142625238706 7.4770041142625238706 z final -6.022732457819128804 6.022732457819128804 xy final -0.0004946384183913518813 xz final -0.3112694550636256885 yz final -0.00031513560055341583235 remap Changing box ... triclinic box = (-8.4411178 -7.4751432 -6.0212335) to (8.4411178 7.4751432 6.0212335) with tilt (-0.00049451531 -0.31119199 -0.00031505717) triclinic box = (-8.4411178 -7.4770041 -6.0212335) to (8.4411178 7.4770041 6.0212335) with tilt (-0.00049451531 -0.31119199 -0.00031505717) triclinic box = (-8.4411178 -7.4770041 -6.0227325) to (8.4411178 7.4770041 6.0227325) with tilt (-0.00049451531 -0.31119199 -0.00031505717) triclinic box = (-8.4411178 -7.4770041 -6.0227325) to (8.4411178 7.4770041 6.0227325) with tilt (-0.00049463842 -0.31119199 -0.00031505717) triclinic box = (-8.4411178 -7.4770041 -6.0227325) to (8.4411178 7.4770041 6.0227325) with tilt (-0.00049463842 -0.31126946 -0.00031505717) triclinic box = (-8.4411178 -7.4770041 -6.0227325) to (8.4411178 7.4770041 6.0227325) with tilt (-0.00049463842 -0.31126946 -0.0003151356) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169328 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020806689 estimated relative force accuracy = 6.2658726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.099818632 -3.8219463 -17954.269 -14082.364 -16308.635 22.004901 -2935.3888 17.106615 -88.136176 -17719.486 -13898.213 -16095.371 21.717149 -2897.0035 16.882916 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89064 ave 89064 max 89064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89064 Ave neighs/atom = 412.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 7.4788649913442224459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 7.4788649913442224459 z final -6.0242313957130617652 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 7.4788649913442224459 z final -6.0242313957130617652 6.0242313957130617652 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 7.4788649913442224459 z final -6.0242313957130617652 6.0242313957130617652 xy final -0.00049476152402061805095 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 7.4788649913442224459 z final -6.0242313957130617652 6.0242313957130617652 xy final -0.00049476152402061805095 xz final -0.3113469238179969456 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4432186644173388146 8.4432186644173388146 y final -7.4788649913442224459 7.4788649913442224459 z final -6.0242313957130617652 6.0242313957130617652 xy final -0.00049476152402061805095 xz final -0.3113469238179969456 yz final -0.00031521403151423053705 remap Changing box ... triclinic box = (-8.4432187 -7.4770041 -6.0227325) to (8.4432187 7.4770041 6.0227325) with tilt (-0.00049463842 -0.31126946 -0.0003151356) triclinic box = (-8.4432187 -7.478865 -6.0227325) to (8.4432187 7.478865 6.0227325) with tilt (-0.00049463842 -0.31126946 -0.0003151356) triclinic box = (-8.4432187 -7.478865 -6.0242314) to (8.4432187 7.478865 6.0242314) with tilt (-0.00049463842 -0.31126946 -0.0003151356) triclinic box = (-8.4432187 -7.478865 -6.0242314) to (8.4432187 7.478865 6.0242314) with tilt (-0.00049476152 -0.31126946 -0.0003151356) triclinic box = (-8.4432187 -7.478865 -6.0242314) to (8.4432187 7.478865 6.0242314) with tilt (-0.00049476152 -0.31134692 -0.0003151356) triclinic box = (-8.4432187 -7.478865 -6.0242314) to (8.4432187 7.478865 6.0242314) with tilt (-0.00049476152 -0.31134692 -0.00031521403) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291681 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020820802 estimated relative force accuracy = 6.2701228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.10538327 -3.8218377 -18686.322 -14813.34 -17040.37 22.009305 -2935.9598 17.107402 -88.133672 -18441.966 -14619.63 -16817.538 21.721495 -2897.567 16.883693 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89010 ave 89010 max 89010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89010 Ave neighs/atom = 412.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 7.4807258684259192449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 7.4807258684259192449 z final -6.02573033360699295 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 7.4807258684259192449 z final -6.02573033360699295 6.02573033360699295 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 7.4807258684259192449 z final -6.02573033360699295 6.02573033360699295 xy final -0.00049488462964988411217 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 7.4807258684259192449 z final -6.02573033360699295 6.02573033360699295 xy final -0.00049488462964988411217 xz final -0.3114243925723681472 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4453194901611592371 8.4453194901611592371 y final -7.4807258684259192449 7.4807258684259192449 z final -6.02573033360699295 6.02573033360699295 xy final -0.00049488462964988411217 xz final -0.3114243925723681472 yz final -0.00031529246247504518754 remap Changing box ... triclinic box = (-8.4453195 -7.478865 -6.0242314) to (8.4453195 7.478865 6.0242314) with tilt (-0.00049476152 -0.31134692 -0.00031521403) triclinic box = (-8.4453195 -7.4807259 -6.0242314) to (8.4453195 7.4807259 6.0242314) with tilt (-0.00049476152 -0.31134692 -0.00031521403) triclinic box = (-8.4453195 -7.4807259 -6.0257303) to (8.4453195 7.4807259 6.0257303) with tilt (-0.00049476152 -0.31134692 -0.00031521403) triclinic box = (-8.4453195 -7.4807259 -6.0257303) to (8.4453195 7.4807259 6.0257303) with tilt (-0.00049488463 -0.31134692 -0.00031521403) triclinic box = (-8.4453195 -7.4807259 -6.0257303) to (8.4453195 7.4807259 6.0257303) with tilt (-0.00049488463 -0.31142439 -0.00031521403) triclinic box = (-8.4453195 -7.4807259 -6.0257303) to (8.4453195 7.4807259 6.0257303) with tilt (-0.00049488463 -0.31142439 -0.00031529246) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166872 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020834924 estimated relative force accuracy = 6.2743754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0.11094886 -3.8217248 -19417.673 -15543.648 -17771.393 22.023019 -2936.5216 17.118622 -88.131069 -19163.753 -15340.387 -17539.001 21.73503 -2898.1215 16.894766 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5281 ave 5281 max 5281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88848 ave 88848 max 88848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88848 Ave neighs/atom = 411.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 155.53113084606036409 found at scale 0.99899999999999999911 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 -8.3948996723094513328 $(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 -8.3948996723094513328 8.3948996723094513328 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 -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 $(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 -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 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 -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 $(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 -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 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 -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final -0.00049193009454749679968 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final -0.00049193009454749679968 xz final -0.30956514246745853169 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3948996723094513328 8.3948996723094513328 y final -7.4360648184651685355 7.4360648184651685355 z final -5.9897558241526231981 5.9897558241526231981 xy final -0.00049193009454749679968 xz final -0.30956514246745853169 yz final -0.00031341011941549270841 remap Changing box ... triclinic box = (-8.3948997 -7.4807259 -6.0257303) to (8.3948997 7.4807259 6.0257303) with tilt (-0.00049488463 -0.31142439 -0.00031529246) triclinic box = (-8.3948997 -7.4360648 -6.0257303) to (8.3948997 7.4360648 6.0257303) with tilt (-0.00049488463 -0.31142439 -0.00031529246) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049488463 -0.31142439 -0.00031529246) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049193009 -0.31142439 -0.00031529246) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049193009 -0.30956514 -0.00031529246) triclinic box = (-8.3948997 -7.4360648 -5.9897558) to (8.3948997 7.4360648 5.9897558) with tilt (-0.00049193009 -0.30956514 -0.00031341012) # 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) = 0.29196363 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020498291 estimated relative force accuracy = 6.1729994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1239 0 -3.823138 -1675.4311 2183.4338 -35.226964 21.864803 -2924.6478 16.992895 -88.163658 -1653.5219 2154.8816 -34.76631 21.578882 -2886.403 16.770683 1251 0 -3.8231748 -1102.9171 1363.315 -18.861064 15.44096 -1912.9074 11.463424 -88.164506 -1088.4946 1345.4873 -18.614423 15.239043 -1887.8928 11.31352 Loop time of 0.213858 on 1 procs for 12 steps with 216 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1636580886718 -88.1645061692388 -88.1645061692388 Force two-norm initial, final = 212.31349 137.67999 Force max component initial, final = 176.28344 115.24284 Final line search alpha, max atom move = 1.0592442e-10 1.2207031e-08 Iterations, force evaluations = 12 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077911 | 0.077911 | 0.077911 | 0.0 | 36.43 Bond | 0.0037316 | 0.0037316 | 0.0037316 | 0.0 | 1.74 Kspace | 0.04685 | 0.04685 | 0.04685 | 0.0 | 21.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6949e-05 | 3.6949e-05 | 3.6949e-05 | 0.0 | 0.02 Other | | 0.08448 | | | 39.50 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196941 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020487035 estimated relative force accuracy = 6.1696097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1251 0.028852748 -3.8231748 -1106.8031 1354.8129 -24.860551 15.440499 -1909.6393 11.463789 -88.164506 -1092.3297 1337.0964 -24.535456 15.238588 -1884.6675 11.31388 1414 0.00076587876 -3.8232122 -3795.0853 567.79615 -1819.6608 17.983947 -3362.3795 13.588787 -88.165368 -3745.458 560.37123 -1795.8656 17.748776 -3318.4105 13.41109 Loop time of 0.493261 on 1 procs for 163 steps with 216 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.164506157417 -88.1653671706254 -88.1653681619565 Force two-norm initial, final = 9.6255235 0.22392237 Force max component initial, final = 0.66536019 0.017661584 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 163 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29649 | 0.29649 | 0.29649 | 0.0 | 60.11 Bond | 0.012997 | 0.012997 | 0.012997 | 0.0 | 2.63 Kspace | 0.17949 | 0.17949 | 0.17949 | 0.0 | 36.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032972 | 0.0032972 | 0.0032972 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000984 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 6 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3920446314466357052 variable xhi_orig string $(xhi) variable xhi_orig string 8.3920446314466357052 variable ylo_orig string $(ylo) variable ylo_orig string -7.4392629272226402648 variable yhi_orig string $(yhi) variable yhi_orig string 7.4392629272226402648 variable zlo_orig string $(zlo) variable zlo_orig string -5.9897074551023852251 variable zhi_orig string $(zhi) variable zhi_orig string 5.9897074551023852251 variable xy_orig string $(xy) variable xy_orig string -0.00040582340504238329426 variable xz_orig string $(xz) variable xz_orig string -0.32343640247287591682 variable yz_orig string $(yz) variable yz_orig string -0.00024941923691888996141 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 -8.3500844082894030151 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 7.4020666125865268725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 7.4020666125865268725 z final -5.9597589178268730592 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 7.4020666125865268725 z final -5.9597589178268730592 5.9597589178268730592 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 7.4020666125865268725 z final -5.9597589178268730592 5.9597589178268730592 xy final -0.00040379428801717138185 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 7.4020666125865268725 z final -5.9597589178268730592 5.9597589178268730592 xy final -0.00040379428801717138185 xz final -0.32181922046051153474 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3500844082894030151 8.3500844082894030151 y final -7.4020666125865268725 7.4020666125865268725 z final -5.9597589178268730592 5.9597589178268730592 xy final -0.00040379428801717138185 xz final -0.32181922046051153474 yz final -0.00024817214073429553654 remap Changing box ... triclinic box = (-8.3500844 -7.4392629 -5.9897075) to (8.3500844 7.4392629 5.9897075) with tilt (-0.00040582341 -0.3234364 -0.00024941924) triclinic box = (-8.3500844 -7.4020666 -5.9897075) to (8.3500844 7.4020666 5.9897075) with tilt (-0.00040582341 -0.3234364 -0.00024941924) triclinic box = (-8.3500844 -7.4020666 -5.9597589) to (8.3500844 7.4020666 5.9597589) with tilt (-0.00040582341 -0.3234364 -0.00024941924) triclinic box = (-8.3500844 -7.4020666 -5.9597589) to (8.3500844 7.4020666 5.9597589) with tilt (-0.00040379429 -0.3234364 -0.00024941924) triclinic box = (-8.3500844 -7.4020666 -5.9597589) to (8.3500844 7.4020666 5.9597589) with tilt (-0.00040379429 -0.32181922 -0.00024941924) triclinic box = (-8.3500844 -7.4020666 -5.9597589) to (8.3500844 7.4020666 5.9597589) with tilt (-0.00040379429 -0.32181922 -0.00024817214) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922152 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020210577 estimated relative force accuracy = 6.0863553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.11203556 -3.8224964 11308.252 15648.163 13280.118 17.881673 -3355.3192 13.507369 -88.148862 11160.377 15443.536 13106.457 17.647839 -3311.4426 13.330737 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13236.790217410883997 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 -8.3521824194472635838 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 7.4039264283183321425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 7.4039264283183321425 z final -5.9612563446906490228 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 7.4039264283183321425 z final -5.9612563446906490228 5.9612563446906490228 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 7.4039264283183321425 z final -5.9612563446906490228 5.9612563446906490228 xy final -0.00040389574386843194766 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 7.4039264283183321425 z final -5.9612563446906490228 5.9612563446906490228 xy final -0.00040389574386843194766 xz final -0.3219000795611297594 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3521824194472635838 8.3521824194472635838 y final -7.4039264283183321425 7.4039264283183321425 z final -5.9612563446906490228 5.9612563446906490228 xy final -0.00040389574386843194766 xz final -0.3219000795611297594 yz final -0.00024823449554352522255 remap Changing box ... triclinic box = (-8.3521824 -7.4020666 -5.9597589) to (8.3521824 7.4020666 5.9597589) with tilt (-0.00040379429 -0.32181922 -0.00024817214) triclinic box = (-8.3521824 -7.4039264 -5.9597589) to (8.3521824 7.4039264 5.9597589) with tilt (-0.00040379429 -0.32181922 -0.00024817214) triclinic box = (-8.3521824 -7.4039264 -5.9612563) to (8.3521824 7.4039264 5.9612563) with tilt (-0.00040379429 -0.32181922 -0.00024817214) triclinic box = (-8.3521824 -7.4039264 -5.9612563) to (8.3521824 7.4039264 5.9612563) with tilt (-0.00040389574 -0.32181922 -0.00024817214) triclinic box = (-8.3521824 -7.4039264 -5.9612563) to (8.3521824 7.4039264 5.9612563) with tilt (-0.00040389574 -0.32190008 -0.00024817214) triclinic box = (-8.3521824 -7.4039264 -5.9612563) to (8.3521824 7.4039264 5.9612563) with tilt (-0.00040389574 -0.32190008 -0.0002482345) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220291 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020224322 estimated relative force accuracy = 6.0904944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.1064523 -3.8225798 10545.549 14886.393 12517.692 17.873175 -3355.6976 13.506538 -88.150784 10407.648 14691.728 12354.001 17.639452 -3311.8161 13.329917 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12484.459071990962912 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 -8.3542804306051259289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 7.4057862440501391887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 7.4057862440501391887 z final -5.9627537715544249863 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 7.4057862440501391887 z final -5.9627537715544249863 5.9627537715544249863 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 7.4057862440501391887 z final -5.9627537715544249863 5.9627537715544249863 xy final -0.00040399719971969256767 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 7.4057862440501391887 z final -5.9627537715544249863 5.9627537715544249863 xy final -0.00040399719971969256767 xz final -0.32198093866174798405 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3542804306051259289 8.3542804306051259289 y final -7.4057862440501391887 7.4057862440501391887 z final -5.9627537715544249863 5.9627537715544249863 xy final -0.00040399719971969256767 xz final -0.32198093866174798405 yz final -0.00024829685035275496276 remap Changing box ... triclinic box = (-8.3542804 -7.4039264 -5.9612563) to (8.3542804 7.4039264 5.9612563) with tilt (-0.00040389574 -0.32190008 -0.0002482345) triclinic box = (-8.3542804 -7.4057862 -5.9612563) to (8.3542804 7.4057862 5.9612563) with tilt (-0.00040389574 -0.32190008 -0.0002482345) triclinic box = (-8.3542804 -7.4057862 -5.9627538) to (8.3542804 7.4057862 5.9627538) with tilt (-0.00040389574 -0.32190008 -0.0002482345) triclinic box = (-8.3542804 -7.4057862 -5.9627538) to (8.3542804 7.4057862 5.9627538) with tilt (-0.0004039972 -0.32190008 -0.0002482345) triclinic box = (-8.3542804 -7.4057862 -5.9627538) to (8.3542804 7.4057862 5.9627538) with tilt (-0.0004039972 -0.32198094 -0.0002482345) triclinic box = (-8.3542804 -7.4057862 -5.9627538) to (8.3542804 7.4057862 5.9627538) with tilt (-0.0004039972 -0.32198094 -0.00024829685) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219061 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020238075 estimated relative force accuracy = 6.0946361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.10086754 -3.8226578 9783.846 14125.316 11756.154 17.88306 -3356.1411 13.514359 -88.152583 9655.9053 13940.603 11602.422 17.649208 -3312.2537 13.337635 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11732.976748770042832 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 -8.3563784417629882739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 7.4076460597819444587 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 7.4076460597819444587 z final -5.9642511984182000617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 7.4076460597819444587 z final -5.9642511984182000617 5.9642511984182000617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 7.4076460597819444587 z final -5.9642511984182000617 5.9642511984182000617 xy final -0.00040409865557095318769 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 7.4076460597819444587 z final -5.9642511984182000617 5.9642511984182000617 xy final -0.00040409865557095318769 xz final -0.32206179776236620871 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3563784417629882739 8.3563784417629882739 y final -7.4076460597819444587 7.4076460597819444587 z final -5.9642511984182000617 5.9642511984182000617 xy final -0.00040409865557095318769 xz final -0.32206179776236620871 yz final -0.00024835920516198470298 remap Changing box ... triclinic box = (-8.3563784 -7.4057862 -5.9627538) to (8.3563784 7.4057862 5.9627538) with tilt (-0.0004039972 -0.32198094 -0.00024829685) triclinic box = (-8.3563784 -7.4076461 -5.9627538) to (8.3563784 7.4076461 5.9627538) with tilt (-0.0004039972 -0.32198094 -0.00024829685) triclinic box = (-8.3563784 -7.4076461 -5.9642512) to (8.3563784 7.4076461 5.9642512) with tilt (-0.0004039972 -0.32198094 -0.00024829685) triclinic box = (-8.3563784 -7.4076461 -5.9642512) to (8.3563784 7.4076461 5.9642512) with tilt (-0.00040409866 -0.32198094 -0.00024829685) triclinic box = (-8.3563784 -7.4076461 -5.9642512) to (8.3563784 7.4076461 5.9642512) with tilt (-0.00040409866 -0.3220618 -0.00024829685) triclinic box = (-8.3563784 -7.4076461 -5.9642512) to (8.3563784 7.4076461 5.9642512) with tilt (-0.00040409866 -0.3220618 -0.00024835921) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217832 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020251836 estimated relative force accuracy = 6.0987802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.095283056 -3.8227318 9022.5875 13365.044 10995.137 17.893905 -3356.5691 13.520665 -88.15429 8904.6015 13190.273 10851.356 17.659911 -3312.6761 13.343859 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10982.076907571668926 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 -8.3584764529208488426 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 7.4095058755137497286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 7.4095058755137497286 z final -5.9657486252819760253 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 7.4095058755137497286 z final -5.9657486252819760253 5.9657486252819760253 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 7.4095058755137497286 z final -5.9657486252819760253 5.9657486252819760253 xy final -0.00040420011142221375349 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 7.4095058755137497286 z final -5.9657486252819760253 5.9657486252819760253 xy final -0.00040420011142221375349 xz final -0.32214265686298443336 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584764529208488426 8.3584764529208488426 y final -7.4095058755137497286 7.4095058755137497286 z final -5.9657486252819760253 5.9657486252819760253 xy final -0.00040420011142221375349 xz final -0.32214265686298443336 yz final -0.00024842155997121438899 remap Changing box ... triclinic box = (-8.3584765 -7.4076461 -5.9642512) to (8.3584765 7.4076461 5.9642512) with tilt (-0.00040409866 -0.3220618 -0.00024835921) triclinic box = (-8.3584765 -7.4095059 -5.9642512) to (8.3584765 7.4095059 5.9642512) with tilt (-0.00040409866 -0.3220618 -0.00024835921) triclinic box = (-8.3584765 -7.4095059 -5.9657486) to (8.3584765 7.4095059 5.9657486) with tilt (-0.00040409866 -0.3220618 -0.00024835921) triclinic box = (-8.3584765 -7.4095059 -5.9657486) to (8.3584765 7.4095059 5.9657486) with tilt (-0.00040420011 -0.3220618 -0.00024835921) triclinic box = (-8.3584765 -7.4095059 -5.9657486) to (8.3584765 7.4095059 5.9657486) with tilt (-0.00040420011 -0.32214266 -0.00024835921) triclinic box = (-8.3584765 -7.4095059 -5.9657486) to (8.3584765 7.4095059 5.9657486) with tilt (-0.00040420011 -0.32214266 -0.00024842156) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216602 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020265605 estimated relative force accuracy = 6.1029268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.089698078 -3.8228009 8262.1325 12605.563 10234.934 17.89517 -3356.9943 13.522297 -88.155884 8154.0908 12440.723 10101.094 17.66116 -3313.0958 13.34547 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 424.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10231.969390985217615 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 -8.3605744640787111877 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 7.4113656912455549985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 7.4113656912455549985 z final -5.9672460521457511007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 7.4113656912455549985 z final -5.9672460521457511007 5.9672460521457511007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 7.4113656912455549985 z final -5.9672460521457511007 5.9672460521457511007 xy final -0.0004043015672734743193 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 7.4113656912455549985 z final -5.9672460521457511007 5.9672460521457511007 xy final -0.0004043015672734743193 xz final -0.32222351596360260251 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605744640787111877 8.3605744640787111877 y final -7.4113656912455549985 7.4113656912455549985 z final -5.9672460521457511007 5.9672460521457511007 xy final -0.0004043015672734743193 xz final -0.32222351596360260251 yz final -0.0002484839147804441292 remap Changing box ... triclinic box = (-8.3605745 -7.4095059 -5.9657486) to (8.3605745 7.4095059 5.9657486) with tilt (-0.00040420011 -0.32214266 -0.00024842156) triclinic box = (-8.3605745 -7.4113657 -5.9657486) to (8.3605745 7.4113657 5.9657486) with tilt (-0.00040420011 -0.32214266 -0.00024842156) triclinic box = (-8.3605745 -7.4113657 -5.9672461) to (8.3605745 7.4113657 5.9672461) with tilt (-0.00040420011 -0.32214266 -0.00024842156) triclinic box = (-8.3605745 -7.4113657 -5.9672461) to (8.3605745 7.4113657 5.9672461) with tilt (-0.00040430157 -0.32214266 -0.00024842156) triclinic box = (-8.3605745 -7.4113657 -5.9672461) to (8.3605745 7.4113657 5.9672461) with tilt (-0.00040430157 -0.32222352 -0.00024842156) triclinic box = (-8.3605745 -7.4113657 -5.9672461) to (8.3605745 7.4113657 5.9672461) with tilt (-0.00040430157 -0.32222352 -0.00024848391) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215373 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020279383 estimated relative force accuracy = 6.1070759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.084110417 -3.8228562 7504.1026 11849.823 9477.1489 17.899261 -3357.5019 13.525111 -88.157159 7405.9735 11694.866 9353.2188 17.665197 -3313.5968 13.348247 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 424.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9484.6862041204876732 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 -8.3626724752365735327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 7.4132255069773611567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 7.4132255069773611567 z final -5.9687434790095270642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 7.4132255069773611567 z final -5.9687434790095270642 5.9687434790095270642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 7.4132255069773611567 z final -5.9687434790095270642 5.9687434790095270642 xy final -0.00040440302312473499352 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 7.4132255069773611567 z final -5.9687434790095270642 5.9687434790095270642 xy final -0.00040440302312473499352 xz final -0.32230437506422088267 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626724752365735327 8.3626724752365735327 y final -7.4132255069773611567 7.4132255069773611567 z final -5.9687434790095270642 5.9687434790095270642 xy final -0.00040440302312473499352 xz final -0.32230437506422088267 yz final -0.00024854626958967386942 remap Changing box ... triclinic box = (-8.3626725 -7.4113657 -5.9672461) to (8.3626725 7.4113657 5.9672461) with tilt (-0.00040430157 -0.32222352 -0.00024848391) triclinic box = (-8.3626725 -7.4132255 -5.9672461) to (8.3626725 7.4132255 5.9672461) with tilt (-0.00040430157 -0.32222352 -0.00024848391) triclinic box = (-8.3626725 -7.4132255 -5.9687435) to (8.3626725 7.4132255 5.9687435) with tilt (-0.00040430157 -0.32222352 -0.00024848391) triclinic box = (-8.3626725 -7.4132255 -5.9687435) to (8.3626725 7.4132255 5.9687435) with tilt (-0.00040440302 -0.32222352 -0.00024848391) triclinic box = (-8.3626725 -7.4132255 -5.9687435) to (8.3626725 7.4132255 5.9687435) with tilt (-0.00040440302 -0.32230438 -0.00024848391) triclinic box = (-8.3626725 -7.4132255 -5.9687435) to (8.3626725 7.4132255 5.9687435) with tilt (-0.00040440302 -0.32230438 -0.00024854627) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214144 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020293169 estimated relative force accuracy = 6.1112274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.078524619 -3.8229141 6745.3394 11092.298 8718.6021 17.907337 -3357.9375 13.532306 -88.158495 6657.1324 10947.247 8604.5912 17.673167 -3314.0266 13.355347 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8736.3236473272991134 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 -8.3647704863944341014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 7.4150853227091664266 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 7.4150853227091664266 z final -5.9702409058733030278 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 7.4150853227091664266 z final -5.9702409058733030278 5.9702409058733030278 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 7.4150853227091664266 z final -5.9702409058733030278 5.9702409058733030278 xy final -0.00040450447897599555933 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 7.4150853227091664266 z final -5.9702409058733030278 5.9702409058733030278 xy final -0.00040450447897599555933 xz final -0.32238523416483905182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647704863944341014 8.3647704863944341014 y final -7.4150853227091664266 7.4150853227091664266 z final -5.9702409058733030278 5.9702409058733030278 xy final -0.00040450447897599555933 xz final -0.32238523416483905182 yz final -0.00024860862439890355543 remap Changing box ... triclinic box = (-8.3647705 -7.4132255 -5.9687435) to (8.3647705 7.4132255 5.9687435) with tilt (-0.00040440302 -0.32230438 -0.00024854627) triclinic box = (-8.3647705 -7.4150853 -5.9687435) to (8.3647705 7.4150853 5.9687435) with tilt (-0.00040440302 -0.32230438 -0.00024854627) triclinic box = (-8.3647705 -7.4150853 -5.9702409) to (8.3647705 7.4150853 5.9702409) with tilt (-0.00040440302 -0.32230438 -0.00024854627) triclinic box = (-8.3647705 -7.4150853 -5.9702409) to (8.3647705 7.4150853 5.9702409) with tilt (-0.00040450448 -0.32230438 -0.00024854627) triclinic box = (-8.3647705 -7.4150853 -5.9702409) to (8.3647705 7.4150853 5.9702409) with tilt (-0.00040450448 -0.32238523 -0.00024854627) triclinic box = (-8.3647705 -7.4150853 -5.9702409) to (8.3647705 7.4150853 5.9702409) with tilt (-0.00040450448 -0.32238523 -0.00024860862) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212915 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020306963 estimated relative force accuracy = 6.1153815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.072938358 -3.8229685 5987.1974 10335.061 7960.7342 17.876706 -3358.3386 13.500035 -88.15975 5908.9044 10199.912 7856.6338 17.642937 -3314.4225 13.323499 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7988.4834924667802625 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 -8.3668684975522964464 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 7.4169451384409725847 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 7.4169451384409725847 z final -5.9717383327370781032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 7.4169451384409725847 z final -5.9717383327370781032 5.9717383327370781032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 7.4169451384409725847 z final -5.9717383327370781032 5.9717383327370781032 xy final -0.00040460593482725612513 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 7.4169451384409725847 z final -5.9717383327370781032 5.9717383327370781032 xy final -0.00040460593482725612513 xz final -0.32246609326545727647 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668684975522964464 8.3668684975522964464 y final -7.4169451384409725847 7.4169451384409725847 z final -5.9717383327370781032 5.9717383327370781032 xy final -0.00040460593482725612513 xz final -0.32246609326545727647 yz final -0.00024867097920813329565 remap Changing box ... triclinic box = (-8.3668685 -7.4150853 -5.9702409) to (8.3668685 7.4150853 5.9702409) with tilt (-0.00040450448 -0.32238523 -0.00024860862) triclinic box = (-8.3668685 -7.4169451 -5.9702409) to (8.3668685 7.4169451 5.9702409) with tilt (-0.00040450448 -0.32238523 -0.00024860862) triclinic box = (-8.3668685 -7.4169451 -5.9717383) to (8.3668685 7.4169451 5.9717383) with tilt (-0.00040450448 -0.32238523 -0.00024860862) triclinic box = (-8.3668685 -7.4169451 -5.9717383) to (8.3668685 7.4169451 5.9717383) with tilt (-0.00040460593 -0.32238523 -0.00024860862) triclinic box = (-8.3668685 -7.4169451 -5.9717383) to (8.3668685 7.4169451 5.9717383) with tilt (-0.00040460593 -0.32246609 -0.00024860862) triclinic box = (-8.3668685 -7.4169451 -5.9717383) to (8.3668685 7.4169451 5.9717383) with tilt (-0.00040460593 -0.32246609 -0.00024867098) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211685 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020320765 estimated relative force accuracy = 6.119538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.067348645 -3.8230148 5230.5218 9580.0849 7203.9748 17.92003 -3358.3933 13.541304 -88.160816 5162.1236 9454.8087 7109.7704 17.685695 -3314.4764 13.364228 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7242.234241615819883 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 -8.3689665087101570151 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 7.4188049541727778546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 7.4188049541727778546 z final -5.9732357596008531786 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 7.4188049541727778546 z final -5.9732357596008531786 5.9732357596008531786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 7.4188049541727778546 z final -5.9732357596008531786 5.9732357596008531786 xy final -0.00040470739067851674515 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 7.4188049541727778546 z final -5.9732357596008531786 5.9732357596008531786 xy final -0.00040470739067851674515 xz final -0.32254695236607550113 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689665087101570151 8.3689665087101570151 y final -7.4188049541727778546 7.4188049541727778546 z final -5.9732357596008531786 5.9732357596008531786 xy final -0.00040470739067851674515 xz final -0.32254695236607550113 yz final -0.00024873333401736298165 remap Changing box ... triclinic box = (-8.3689665 -7.4169451 -5.9717383) to (8.3689665 7.4169451 5.9717383) with tilt (-0.00040460593 -0.32246609 -0.00024867098) triclinic box = (-8.3689665 -7.418805 -5.9717383) to (8.3689665 7.418805 5.9717383) with tilt (-0.00040460593 -0.32246609 -0.00024867098) triclinic box = (-8.3689665 -7.418805 -5.9732358) to (8.3689665 7.418805 5.9732358) with tilt (-0.00040460593 -0.32246609 -0.00024867098) triclinic box = (-8.3689665 -7.418805 -5.9732358) to (8.3689665 7.418805 5.9732358) with tilt (-0.00040470739 -0.32246609 -0.00024867098) triclinic box = (-8.3689665 -7.418805 -5.9732358) to (8.3689665 7.418805 5.9732358) with tilt (-0.00040470739 -0.32254695 -0.00024867098) triclinic box = (-8.3689665 -7.418805 -5.9732358) to (8.3689665 7.418805 5.9732358) with tilt (-0.00040470739 -0.32254695 -0.00024873333) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210456 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020334575 estimated relative force accuracy = 6.123697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.061761745 -3.8230602 4473.8862 8824.3419 6447.5953 17.892039 -3358.7492 13.511099 -88.161863 4415.3824 8708.9484 6363.2818 17.658069 -3314.8277 13.334418 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6495.8708521135258707 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 -8.3710645198680193602 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 7.4206647699045840127 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 7.4206647699045840127 z final -5.9747331864646291422 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 7.4206647699045840127 z final -5.9747331864646291422 5.9747331864646291422 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 7.4206647699045840127 z final -5.9747331864646291422 5.9747331864646291422 xy final -0.00040480884652977736516 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 7.4206647699045840127 z final -5.9747331864646291422 5.9747331864646291422 xy final -0.00040480884652977736516 xz final -0.32262781146669372578 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3710645198680193602 8.3710645198680193602 y final -7.4206647699045840127 7.4206647699045840127 z final -5.9747331864646291422 5.9747331864646291422 xy final -0.00040480884652977736516 xz final -0.32262781146669372578 yz final -0.00024879568882659277608 remap Changing box ... triclinic box = (-8.3710645 -7.418805 -5.9732358) to (8.3710645 7.418805 5.9732358) with tilt (-0.00040470739 -0.32254695 -0.00024873333) triclinic box = (-8.3710645 -7.4206648 -5.9732358) to (8.3710645 7.4206648 5.9732358) with tilt (-0.00040470739 -0.32254695 -0.00024873333) triclinic box = (-8.3710645 -7.4206648 -5.9747332) to (8.3710645 7.4206648 5.9747332) with tilt (-0.00040470739 -0.32254695 -0.00024873333) triclinic box = (-8.3710645 -7.4206648 -5.9747332) to (8.3710645 7.4206648 5.9747332) with tilt (-0.00040480885 -0.32254695 -0.00024873333) triclinic box = (-8.3710645 -7.4206648 -5.9747332) to (8.3710645 7.4206648 5.9747332) with tilt (-0.00040480885 -0.32262781 -0.00024873333) triclinic box = (-8.3710645 -7.4206648 -5.9747332) to (8.3710645 7.4206648 5.9747332) with tilt (-0.00040480885 -0.32262781 -0.00024879569) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209227 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020348394 estimated relative force accuracy = 6.1278585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.05617348 -3.8230981 3718.3596 8069.7861 5692.1462 17.926962 -3359.0863 13.546167 -88.162738 3669.7356 7964.2597 5617.7115 17.692536 -3315.1604 13.369027 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91422 ave 91422 max 91422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91422 Ave neighs/atom = 423.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5750.5689285375174222 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 -8.3731625310258817052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 7.4225245856363892827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 7.4225245856363892827 z final -5.9762306133284051057 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 7.4225245856363892827 z final -5.9762306133284051057 5.9762306133284051057 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 7.4225245856363892827 z final -5.9762306133284051057 5.9762306133284051057 xy final -0.00040491030238103793096 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 7.4225245856363892827 z final -5.9762306133284051057 5.9762306133284051057 xy final -0.00040491030238103793096 xz final -0.32270867056731195044 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3731625310258817052 8.3731625310258817052 y final -7.4225245856363892827 7.4225245856363892827 z final -5.9762306133284051057 5.9762306133284051057 xy final -0.00040491030238103793096 xz final -0.32270867056731195044 yz final -0.00024885804363582246209 remap Changing box ... triclinic box = (-8.3731625 -7.4206648 -5.9747332) to (8.3731625 7.4206648 5.9747332) with tilt (-0.00040480885 -0.32262781 -0.00024879569) triclinic box = (-8.3731625 -7.4225246 -5.9747332) to (8.3731625 7.4225246 5.9747332) with tilt (-0.00040480885 -0.32262781 -0.00024879569) triclinic box = (-8.3731625 -7.4225246 -5.9762306) to (8.3731625 7.4225246 5.9762306) with tilt (-0.00040480885 -0.32262781 -0.00024879569) triclinic box = (-8.3731625 -7.4225246 -5.9762306) to (8.3731625 7.4225246 5.9762306) with tilt (-0.0004049103 -0.32262781 -0.00024879569) triclinic box = (-8.3731625 -7.4225246 -5.9762306) to (8.3731625 7.4225246 5.9762306) with tilt (-0.0004049103 -0.32270867 -0.00024879569) triclinic box = (-8.3731625 -7.4225246 -5.9762306) to (8.3731625 7.4225246 5.9762306) with tilt (-0.0004049103 -0.32270867 -0.00024885804) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207998 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020362221 estimated relative force accuracy = 6.1320224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.050584977 -3.8231332 2963.2403 7315.6945 4937.2794 17.935041 -3359.5297 13.55383 -88.163547 2924.4908 7220.0291 4872.7159 17.700509 -3315.598 13.376591 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5005.7452550926300319 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 -8.3752605421837422739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 7.4243844013681945526 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 7.4243844013681945526 z final -5.9777280401921801811 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 7.4243844013681945526 z final -5.9777280401921801811 5.9777280401921801811 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 7.4243844013681945526 z final -5.9777280401921801811 5.9777280401921801811 xy final -0.00040501175823229855098 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 7.4243844013681945526 z final -5.9777280401921801811 5.9777280401921801811 xy final -0.00040501175823229855098 xz final -0.32278952966793017509 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3752605421837422739 8.3752605421837422739 y final -7.4243844013681945526 7.4243844013681945526 z final -5.9777280401921801811 5.9777280401921801811 xy final -0.00040501175823229855098 xz final -0.32278952966793017509 yz final -0.0002489203984450522023 remap Changing box ... triclinic box = (-8.3752605 -7.4225246 -5.9762306) to (8.3752605 7.4225246 5.9762306) with tilt (-0.0004049103 -0.32270867 -0.00024885804) triclinic box = (-8.3752605 -7.4243844 -5.9762306) to (8.3752605 7.4243844 5.9762306) with tilt (-0.0004049103 -0.32270867 -0.00024885804) triclinic box = (-8.3752605 -7.4243844 -5.977728) to (8.3752605 7.4243844 5.977728) with tilt (-0.0004049103 -0.32270867 -0.00024885804) triclinic box = (-8.3752605 -7.4243844 -5.977728) to (8.3752605 7.4243844 5.977728) with tilt (-0.00040501176 -0.32270867 -0.00024885804) triclinic box = (-8.3752605 -7.4243844 -5.977728) to (8.3752605 7.4243844 5.977728) with tilt (-0.00040501176 -0.32278953 -0.00024885804) triclinic box = (-8.3752605 -7.4243844 -5.977728) to (8.3752605 7.4243844 5.977728) with tilt (-0.00040501176 -0.32278953 -0.0002489204) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920677 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020376056 estimated relative force accuracy = 6.1361889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.044997119 -3.8231638 2208.9031 6562.2771 4183.2105 17.940893 -3360.0095 13.557976 -88.164252 2180.0179 6476.4639 4128.5078 17.706285 -3316.0716 13.380682 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4261.6631916543728948 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 -8.3773585533416046189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 7.4262442171000007107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 7.4262442171000007107 z final -5.9792254670559561447 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 7.4262442171000007107 z final -5.9792254670559561447 5.9792254670559561447 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 7.4262442171000007107 z final -5.9792254670559561447 5.9792254670559561447 xy final -0.00040511321408355911678 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 7.4262442171000007107 z final -5.9792254670559561447 5.9792254670559561447 xy final -0.00040511321408355911678 xz final -0.32287038876854839975 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3773585533416046189 8.3773585533416046189 y final -7.4262442171000007107 7.4262442171000007107 z final -5.9792254670559561447 5.9792254670559561447 xy final -0.00040511321408355911678 xz final -0.32287038876854839975 yz final -0.00024898275325428188831 remap Changing box ... triclinic box = (-8.3773586 -7.4243844 -5.977728) to (8.3773586 7.4243844 5.977728) with tilt (-0.00040501176 -0.32278953 -0.0002489204) triclinic box = (-8.3773586 -7.4262442 -5.977728) to (8.3773586 7.4262442 5.977728) with tilt (-0.00040501176 -0.32278953 -0.0002489204) triclinic box = (-8.3773586 -7.4262442 -5.9792255) to (8.3773586 7.4262442 5.9792255) with tilt (-0.00040501176 -0.32278953 -0.0002489204) triclinic box = (-8.3773586 -7.4262442 -5.9792255) to (8.3773586 7.4262442 5.9792255) with tilt (-0.00040511321 -0.32278953 -0.0002489204) triclinic box = (-8.3773586 -7.4262442 -5.9792255) to (8.3773586 7.4262442 5.9792255) with tilt (-0.00040511321 -0.32287039 -0.0002489204) triclinic box = (-8.3773586 -7.4262442 -5.9792255) to (8.3773586 7.4262442 5.9792255) with tilt (-0.00040511321 -0.32287039 -0.00024898275) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205541 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000203899 estimated relative force accuracy = 6.1403578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.039407843 -3.8231895 1455.3411 5809.5832 3429.8556 17.943286 -3360.4494 13.558322 -88.164845 1436.31 5733.6129 3385.0043 17.708647 -3316.5057 13.381024 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91242 ave 91242 max 91242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91242 Ave neighs/atom = 422.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3518.3090369988467501 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 -8.379456564499466964 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 7.4281040328318068688 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 7.4281040328318068688 z final -5.9807228939197321083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 7.4281040328318068688 z final -5.9807228939197321083 5.9807228939197321083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 7.4281040328318068688 z final -5.9807228939197321083 5.9807228939197321083 xy final -0.0004052146699348197368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 7.4281040328318068688 z final -5.9807228939197321083 5.9807228939197321083 xy final -0.0004052146699348197368 xz final -0.3229512478691666244 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.379456564499466964 8.379456564499466964 y final -7.4281040328318068688 7.4281040328318068688 z final -5.9807228939197321083 5.9807228939197321083 xy final -0.0004052146699348197368 xz final -0.3229512478691666244 yz final -0.00024904510806351162853 remap Changing box ... triclinic box = (-8.3794566 -7.4262442 -5.9792255) to (8.3794566 7.4262442 5.9792255) with tilt (-0.00040511321 -0.32287039 -0.00024898275) triclinic box = (-8.3794566 -7.428104 -5.9792255) to (8.3794566 7.428104 5.9792255) with tilt (-0.00040511321 -0.32287039 -0.00024898275) triclinic box = (-8.3794566 -7.428104 -5.9807229) to (8.3794566 7.428104 5.9807229) with tilt (-0.00040511321 -0.32287039 -0.00024898275) triclinic box = (-8.3794566 -7.428104 -5.9807229) to (8.3794566 7.428104 5.9807229) with tilt (-0.00040521467 -0.32287039 -0.00024898275) triclinic box = (-8.3794566 -7.428104 -5.9807229) to (8.3794566 7.428104 5.9807229) with tilt (-0.00040521467 -0.32295125 -0.00024898275) triclinic box = (-8.3794566 -7.428104 -5.9807229) to (8.3794566 7.428104 5.9807229) with tilt (-0.00040521467 -0.32295125 -0.00024904511) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204312 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020403752 estimated relative force accuracy = 6.1445292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.033818278 -3.8231978 703.78961 5061.7107 2677.9812 17.949896 -3359.9951 13.565653 -88.165036 694.58634 4995.5201 2642.962 17.71517 -3316.0573 13.388259 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2777.689470333933059 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 -8.3815545756573275327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 7.4299638485636121388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 7.4299638485636121388 z final -5.9822203207835071836 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 7.4299638485636121388 z final -5.9822203207835071836 5.9822203207835071836 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 7.4299638485636121388 z final -5.9822203207835071836 5.9822203207835071836 xy final -0.0004053161257860803026 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 7.4299638485636121388 z final -5.9822203207835071836 5.9822203207835071836 xy final -0.0004053161257860803026 xz final -0.32303210696978484906 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3815545756573275327 8.3815545756573275327 y final -7.4299638485636121388 7.4299638485636121388 z final -5.9822203207835071836 5.9822203207835071836 xy final -0.0004053161257860803026 xz final -0.32303210696978484906 yz final -0.00024910746287274136875 remap Changing box ... triclinic box = (-8.3815546 -7.428104 -5.9807229) to (8.3815546 7.428104 5.9807229) with tilt (-0.00040521467 -0.32295125 -0.00024904511) triclinic box = (-8.3815546 -7.4299638 -5.9807229) to (8.3815546 7.4299638 5.9807229) with tilt (-0.00040521467 -0.32295125 -0.00024904511) triclinic box = (-8.3815546 -7.4299638 -5.9822203) to (8.3815546 7.4299638 5.9822203) with tilt (-0.00040521467 -0.32295125 -0.00024904511) triclinic box = (-8.3815546 -7.4299638 -5.9822203) to (8.3815546 7.4299638 5.9822203) with tilt (-0.00040531613 -0.32295125 -0.00024904511) triclinic box = (-8.3815546 -7.4299638 -5.9822203) to (8.3815546 7.4299638 5.9822203) with tilt (-0.00040531613 -0.32303211 -0.00024904511) triclinic box = (-8.3815546 -7.4299638 -5.9822203) to (8.3815546 7.4299638 5.9822203) with tilt (-0.00040531613 -0.32303211 -0.00024910746) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203083 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020417611 estimated relative force accuracy = 6.1487031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.028228668 -3.8232137 -48.305023 4310.5789 1926.1839 17.957561 -3360.5534 13.570008 -88.165402 -47.673351 4254.2107 1900.9957 17.722735 -3316.6084 13.392556 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2035.8443411104049119 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 -8.3836525868151898777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 7.4318236642954174087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 7.4318236642954174087 z final -5.9837177476472831472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 7.4318236642954174087 z final -5.9837177476472831472 5.9837177476472831472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 7.4318236642954174087 z final -5.9837177476472831472 5.9837177476472831472 xy final -0.00040541758163734092262 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 7.4318236642954174087 z final -5.9837177476472831472 5.9837177476472831472 xy final -0.00040541758163734092262 xz final -0.3231129660704030182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3836525868151898777 8.3836525868151898777 y final -7.4318236642954174087 7.4318236642954174087 z final -5.9837177476472831472 5.9837177476472831472 xy final -0.00040541758163734092262 xz final -0.3231129660704030182 yz final -0.00024916981768197105475 remap Changing box ... triclinic box = (-8.3836526 -7.4299638 -5.9822203) to (8.3836526 7.4299638 5.9822203) with tilt (-0.00040531613 -0.32303211 -0.00024910746) triclinic box = (-8.3836526 -7.4318237 -5.9822203) to (8.3836526 7.4318237 5.9822203) with tilt (-0.00040531613 -0.32303211 -0.00024910746) triclinic box = (-8.3836526 -7.4318237 -5.9837177) to (8.3836526 7.4318237 5.9837177) with tilt (-0.00040531613 -0.32303211 -0.00024910746) triclinic box = (-8.3836526 -7.4318237 -5.9837177) to (8.3836526 7.4318237 5.9837177) with tilt (-0.00040541758 -0.32303211 -0.00024910746) triclinic box = (-8.3836526 -7.4318237 -5.9837177) to (8.3836526 7.4318237 5.9837177) with tilt (-0.00040541758 -0.32311297 -0.00024910746) triclinic box = (-8.3836526 -7.4318237 -5.9837177) to (8.3836526 7.4318237 5.9837177) with tilt (-0.00040541758 -0.32311297 -0.00024916982) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002043148 estimated relative force accuracy = 6.1528794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.02263863 -3.823224 -799.5529 3560.3176 1175.2627 17.958144 -3361.1221 13.571893 -88.165641 -789.09736 3513.7603 1159.8941 17.72331 -3317.1696 13.394417 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1294.8523508703931384 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 -8.3857505979730504464 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 7.4336834800272226786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 7.4336834800272226786 z final -5.9852151745110582226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 7.4336834800272226786 z final -5.9852151745110582226 5.9852151745110582226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 7.4336834800272226786 z final -5.9852151745110582226 5.9852151745110582226 xy final -0.00040551903748860148842 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 7.4336834800272226786 z final -5.9852151745110582226 5.9852151745110582226 xy final -0.00040551903748860148842 xz final -0.32319382517102124286 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3857505979730504464 8.3857505979730504464 y final -7.4336834800272226786 7.4336834800272226786 z final -5.9852151745110582226 5.9852151745110582226 xy final -0.00040551903748860148842 xz final -0.32319382517102124286 yz final -0.00024923217249120079497 remap Changing box ... triclinic box = (-8.3857506 -7.4318237 -5.9837177) to (8.3857506 7.4318237 5.9837177) with tilt (-0.00040541758 -0.32311297 -0.00024916982) triclinic box = (-8.3857506 -7.4336835 -5.9837177) to (8.3857506 7.4336835 5.9837177) with tilt (-0.00040541758 -0.32311297 -0.00024916982) triclinic box = (-8.3857506 -7.4336835 -5.9852152) to (8.3857506 7.4336835 5.9852152) with tilt (-0.00040541758 -0.32311297 -0.00024916982) triclinic box = (-8.3857506 -7.4336835 -5.9852152) to (8.3857506 7.4336835 5.9852152) with tilt (-0.00040551904 -0.32311297 -0.00024916982) triclinic box = (-8.3857506 -7.4336835 -5.9852152) to (8.3857506 7.4336835 5.9852152) with tilt (-0.00040551904 -0.32319383 -0.00024916982) triclinic box = (-8.3857506 -7.4336835 -5.9852152) to (8.3857506 7.4336835 5.9852152) with tilt (-0.00040551904 -0.32319383 -0.00024923217) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200626 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020445356 estimated relative force accuracy = 6.1570583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.017048273 -3.8232276 -1549.8549 2810.913 426.21188 17.962891 -3361.3426 13.573821 -88.165723 -1529.5879 2774.1554 420.63842 17.727995 -3317.3872 13.39632 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 555.06865925515000981 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 -8.3878486091309127914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final -0.00040562049333986210844 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final -0.00040562049333986210844 xz final -0.32327468427163952303 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final -0.00040562049333986210844 xz final -0.32327468427163952303 yz final -0.00024929452730043053519 remap Changing box ... triclinic box = (-8.3878486 -7.4336835 -5.9852152) to (8.3878486 7.4336835 5.9852152) with tilt (-0.00040551904 -0.32319383 -0.00024923217) triclinic box = (-8.3878486 -7.4355433 -5.9852152) to (8.3878486 7.4355433 5.9852152) with tilt (-0.00040551904 -0.32319383 -0.00024923217) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040551904 -0.32319383 -0.00024923217) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32319383 -0.00024923217) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32327468 -0.00024923217) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32327468 -0.00024929453) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199398 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020459241 estimated relative force accuracy = 6.1612396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.011458047 -3.8232246 -2297.914 2063.2873 -323.04161 17.972273 -3361.5059 13.580547 -88.165654 -2267.8648 2036.3063 -318.81728 17.737255 -3317.5484 13.402958 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 183.45859226140549936 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 -8.3899466202887751365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 7.4374031114908349949 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 7.4374031114908349949 z final -5.9882100282386101497 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 7.4374031114908349949 z final -5.9882100282386101497 5.9882100282386101497 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 7.4374031114908349949 z final -5.9882100282386101497 5.9882100282386101497 xy final -0.00040572194919112272845 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 7.4374031114908349949 z final -5.9882100282386101497 5.9882100282386101497 xy final -0.00040572194919112272845 xz final -0.32335554337225769217 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3899466202887751365 8.3899466202887751365 y final -7.4374031114908349949 7.4374031114908349949 z final -5.9882100282386101497 5.9882100282386101497 xy final -0.00040572194919112272845 xz final -0.32335554337225769217 yz final -0.00024935688210966022119 remap Changing box ... triclinic box = (-8.3899466 -7.4355433 -5.9867126) to (8.3899466 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32327468 -0.00024929453) triclinic box = (-8.3899466 -7.4374031 -5.9867126) to (8.3899466 7.4374031 5.9867126) with tilt (-0.00040562049 -0.32327468 -0.00024929453) triclinic box = (-8.3899466 -7.4374031 -5.98821) to (8.3899466 7.4374031 5.98821) with tilt (-0.00040562049 -0.32327468 -0.00024929453) triclinic box = (-8.3899466 -7.4374031 -5.98821) to (8.3899466 7.4374031 5.98821) with tilt (-0.00040572195 -0.32327468 -0.00024929453) triclinic box = (-8.3899466 -7.4374031 -5.98821) to (8.3899466 7.4374031 5.98821) with tilt (-0.00040572195 -0.32335554 -0.00024929453) triclinic box = (-8.3899466 -7.4374031 -5.98821) to (8.3899466 7.4374031 5.98821) with tilt (-0.00040572195 -0.32335554 -0.00024935688) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28820275 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028256659 estimated relative force accuracy = 8.5094089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.0058949118 -3.8232211 -3047.4341 1314.6691 -1071.9779 17.976133 -3362.2944 13.585574 -88.165575 -3007.5837 1297.4776 -1057.9599 17.741064 -3318.3266 13.40792 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 7.4392629272226402648 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 7.4392629272226402648 z final -5.9897074551023852251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 7.4392629272226402648 z final -5.9897074551023852251 5.9897074551023852251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 7.4392629272226402648 z final -5.9897074551023852251 5.9897074551023852251 xy final -0.00040582340504238329426 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 7.4392629272226402648 z final -5.9897074551023852251 5.9897074551023852251 xy final -0.00040582340504238329426 xz final -0.32343640247287591682 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3920446314466357052 8.3920446314466357052 y final -7.4392629272226402648 7.4392629272226402648 z final -5.9897074551023852251 5.9897074551023852251 xy final -0.00040582340504238329426 xz final -0.32343640247287591682 yz final -0.00024941923691888996141 remap Changing box ... triclinic box = (-8.3920446 -7.4374031 -5.98821) to (8.3920446 7.4374031 5.98821) with tilt (-0.00040572195 -0.32335554 -0.00024935688) triclinic box = (-8.3920446 -7.4392629 -5.98821) to (8.3920446 7.4392629 5.98821) with tilt (-0.00040572195 -0.32335554 -0.00024935688) triclinic box = (-8.3920446 -7.4392629 -5.9897075) to (8.3920446 7.4392629 5.9897075) with tilt (-0.00040572195 -0.32335554 -0.00024935688) triclinic box = (-8.3920446 -7.4392629 -5.9897075) to (8.3920446 7.4392629 5.9897075) with tilt (-0.00040582341 -0.32335554 -0.00024935688) triclinic box = (-8.3920446 -7.4392629 -5.9897075) to (8.3920446 7.4392629 5.9897075) with tilt (-0.00040582341 -0.3234364 -0.00024935688) triclinic box = (-8.3920446 -7.4392629 -5.9897075) to (8.3920446 7.4392629 5.9897075) with tilt (-0.00040582341 -0.3234364 -0.00024941924) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196941 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020487035 estimated relative force accuracy = 6.1696097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.00076587876 -3.8232122 -3795.0853 567.79615 -1819.6608 17.983947 -3362.3795 13.588787 -88.165368 -3745.458 560.37123 -1795.8656 17.748776 -3318.4105 13.41109 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 7.4411227429544464229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 7.4411227429544464229 z final -5.9912048819661611887 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 7.4411227429544464229 z final -5.9912048819661611887 5.9912048819661611887 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 7.4411227429544464229 z final -5.9912048819661611887 5.9912048819661611887 xy final -0.00040592486089364391427 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 7.4411227429544464229 z final -5.9912048819661611887 5.9912048819661611887 xy final -0.00040592486089364391427 xz final -0.32351726157349414148 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3941426426044980502 8.3941426426044980502 y final -7.4411227429544464229 7.4411227429544464229 z final -5.9912048819661611887 5.9912048819661611887 xy final -0.00040592486089364391427 xz final -0.32351726157349414148 yz final -0.00024948159172811970163 remap Changing box ... triclinic box = (-8.3941426 -7.4392629 -5.9897075) to (8.3941426 7.4392629 5.9897075) with tilt (-0.00040582341 -0.3234364 -0.00024941924) triclinic box = (-8.3941426 -7.4411227 -5.9897075) to (8.3941426 7.4411227 5.9897075) with tilt (-0.00040582341 -0.3234364 -0.00024941924) triclinic box = (-8.3941426 -7.4411227 -5.9912049) to (8.3941426 7.4411227 5.9912049) with tilt (-0.00040582341 -0.3234364 -0.00024941924) triclinic box = (-8.3941426 -7.4411227 -5.9912049) to (8.3941426 7.4411227 5.9912049) with tilt (-0.00040592486 -0.3234364 -0.00024941924) triclinic box = (-8.3941426 -7.4411227 -5.9912049) to (8.3941426 7.4411227 5.9912049) with tilt (-0.00040592486 -0.32351726 -0.00024941924) triclinic box = (-8.3941426 -7.4411227 -5.9912049) to (8.3941426 7.4411227 5.9912049) with tilt (-0.00040592486 -0.32351726 -0.00024948159) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195713 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020500944 estimated relative force accuracy = 6.1737984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.0053186446 -3.8231974 -4542.5808 -178.73476 -2565.9261 17.98594 -3362.7827 13.592043 -88.165026 -4483.1787 -176.39749 -2532.3722 17.750743 -3318.8085 13.414304 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 7.4429825586862508047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 7.4429825586862508047 z final -5.9927023088299362641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 7.4429825586862508047 z final -5.9927023088299362641 5.9927023088299362641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 7.4429825586862508047 z final -5.9927023088299362641 5.9927023088299362641 xy final -0.00040602631674490448008 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 7.4429825586862508047 z final -5.9927023088299362641 5.9927023088299362641 xy final -0.00040602631674490448008 xz final -0.32359812067411231062 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3962406537623586189 8.3962406537623586189 y final -7.4429825586862508047 7.4429825586862508047 z final -5.9927023088299362641 5.9927023088299362641 xy final -0.00040602631674490448008 xz final -0.32359812067411231062 yz final -0.00024954394653734938763 remap Changing box ... triclinic box = (-8.3962407 -7.4411227 -5.9912049) to (8.3962407 7.4411227 5.9912049) with tilt (-0.00040592486 -0.32351726 -0.00024948159) triclinic box = (-8.3962407 -7.4429826 -5.9912049) to (8.3962407 7.4429826 5.9912049) with tilt (-0.00040592486 -0.32351726 -0.00024948159) triclinic box = (-8.3962407 -7.4429826 -5.9927023) to (8.3962407 7.4429826 5.9927023) with tilt (-0.00040592486 -0.32351726 -0.00024948159) triclinic box = (-8.3962407 -7.4429826 -5.9927023) to (8.3962407 7.4429826 5.9927023) with tilt (-0.00040602632 -0.32351726 -0.00024948159) triclinic box = (-8.3962407 -7.4429826 -5.9927023) to (8.3962407 7.4429826 5.9927023) with tilt (-0.00040602632 -0.32359812 -0.00024948159) triclinic box = (-8.3962407 -7.4429826 -5.9927023) to (8.3962407 7.4429826 5.9927023) with tilt (-0.00040602632 -0.32359812 -0.00024954395) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194485 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020514862 estimated relative force accuracy = 6.1779897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.010907214 -3.8231735 -5286.8039 -923.80446 -3310.8039 17.993752 -3363.48 13.597795 -88.164476 -5217.6697 -911.72412 -3267.5094 17.758453 -3319.4967 13.41998 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 7.444842374418057851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 7.444842374418057851 z final -5.9941997356937122277 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 7.444842374418057851 z final -5.9941997356937122277 5.9941997356937122277 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 7.444842374418057851 z final -5.9941997356937122277 5.9941997356937122277 xy final -0.00040612777259616510009 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 7.444842374418057851 z final -5.9941997356937122277 5.9941997356937122277 xy final -0.00040612777259616510009 xz final -0.32367897977473059079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3983386649202209639 8.3983386649202209639 y final -7.444842374418057851 7.444842374418057851 z final -5.9941997356937122277 5.9941997356937122277 xy final -0.00040612777259616510009 xz final -0.32367897977473059079 yz final -0.00024960630134657912785 remap Changing box ... triclinic box = (-8.3983387 -7.4429826 -5.9927023) to (8.3983387 7.4429826 5.9927023) with tilt (-0.00040602632 -0.32359812 -0.00024954395) triclinic box = (-8.3983387 -7.4448424 -5.9927023) to (8.3983387 7.4448424 5.9927023) with tilt (-0.00040602632 -0.32359812 -0.00024954395) triclinic box = (-8.3983387 -7.4448424 -5.9941997) to (8.3983387 7.4448424 5.9941997) with tilt (-0.00040602632 -0.32359812 -0.00024954395) triclinic box = (-8.3983387 -7.4448424 -5.9941997) to (8.3983387 7.4448424 5.9941997) with tilt (-0.00040612777 -0.32359812 -0.00024954395) triclinic box = (-8.3983387 -7.4448424 -5.9941997) to (8.3983387 7.4448424 5.9941997) with tilt (-0.00040612777 -0.32367898 -0.00024954395) triclinic box = (-8.3983387 -7.4448424 -5.9941997) to (8.3983387 7.4448424 5.9941997) with tilt (-0.00040612777 -0.32367898 -0.0002496063) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193257 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020528788 estimated relative force accuracy = 6.1821834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.016500613 -3.8231508 -6032.9332 -1668.934 -4056.6335 18.000693 -3364.0401 13.600801 -88.163954 -5954.0422 -1647.1098 -4003.586 17.765303 -3320.0495 13.422947 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 7.4467021901498622327 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 7.4467021901498622327 z final -5.995697162557487303 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 7.4467021901498622327 z final -5.995697162557487303 5.995697162557487303 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 7.4467021901498622327 z final -5.995697162557487303 5.995697162557487303 xy final -0.00040622922844742561169 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 7.4467021901498622327 z final -5.995697162557487303 5.995697162557487303 xy final -0.00040622922844742561169 xz final -0.32375983887534875993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4004366760780815326 8.4004366760780815326 y final -7.4467021901498622327 7.4467021901498622327 z final -5.995697162557487303 5.995697162557487303 xy final -0.00040622922844742561169 xz final -0.32375983887534875993 yz final -0.00024966865615580881386 remap Changing box ... triclinic box = (-8.4004367 -7.4448424 -5.9941997) to (8.4004367 7.4448424 5.9941997) with tilt (-0.00040612777 -0.32367898 -0.0002496063) triclinic box = (-8.4004367 -7.4467022 -5.9941997) to (8.4004367 7.4467022 5.9941997) with tilt (-0.00040612777 -0.32367898 -0.0002496063) triclinic box = (-8.4004367 -7.4467022 -5.9956972) to (8.4004367 7.4467022 5.9956972) with tilt (-0.00040612777 -0.32367898 -0.0002496063) triclinic box = (-8.4004367 -7.4467022 -5.9956972) to (8.4004367 7.4467022 5.9956972) with tilt (-0.00040622923 -0.32367898 -0.0002496063) triclinic box = (-8.4004367 -7.4467022 -5.9956972) to (8.4004367 7.4467022 5.9956972) with tilt (-0.00040622923 -0.32375984 -0.0002496063) triclinic box = (-8.4004367 -7.4467022 -5.9956972) to (8.4004367 7.4467022 5.9956972) with tilt (-0.00040622923 -0.32375984 -0.00024966866) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192029 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020542722 estimated relative force accuracy = 6.1863796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.022091575 -3.8231205 -6776.986 -2413.1807 -4800.8835 18.002311 -3363.753 13.605302 -88.163255 -6688.3652 -2381.6241 -4738.1036 17.7669 -3319.7661 13.427389 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90126 ave 90126 max 90126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90126 Ave neighs/atom = 417.25 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 7.4485620058816683908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 7.4485620058816683908 z final -5.9971945894212632666 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 7.4485620058816683908 z final -5.9971945894212632666 5.9971945894212632666 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 7.4485620058816683908 z final -5.9971945894212632666 5.9971945894212632666 xy final -0.00040633068429868628591 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 7.4485620058816683908 z final -5.9971945894212632666 5.9971945894212632666 xy final -0.00040633068429868628591 xz final -0.32384069797596698459 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4025346872359438777 8.4025346872359438777 y final -7.4485620058816683908 7.4485620058816683908 z final -5.9971945894212632666 5.9971945894212632666 xy final -0.00040633068429868628591 xz final -0.32384069797596698459 yz final -0.00024973101096503855408 remap Changing box ... triclinic box = (-8.4025347 -7.4467022 -5.9956972) to (8.4025347 7.4467022 5.9956972) with tilt (-0.00040622923 -0.32375984 -0.00024966866) triclinic box = (-8.4025347 -7.448562 -5.9956972) to (8.4025347 7.448562 5.9956972) with tilt (-0.00040622923 -0.32375984 -0.00024966866) triclinic box = (-8.4025347 -7.448562 -5.9971946) to (8.4025347 7.448562 5.9971946) with tilt (-0.00040622923 -0.32375984 -0.00024966866) triclinic box = (-8.4025347 -7.448562 -5.9971946) to (8.4025347 7.448562 5.9971946) with tilt (-0.00040633068 -0.32375984 -0.00024966866) triclinic box = (-8.4025347 -7.448562 -5.9971946) to (8.4025347 7.448562 5.9971946) with tilt (-0.00040633068 -0.3238407 -0.00024966866) triclinic box = (-8.4025347 -7.448562 -5.9971946) to (8.4025347 7.448562 5.9971946) with tilt (-0.00040633068 -0.3238407 -0.00024973101) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190801 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020556664 estimated relative force accuracy = 6.1905783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.027686187 -3.8230853 -7520.3032 -3156.6868 -5544.4879 18.006743 -3363.4604 13.60993 -88.162443 -7421.9622 -3115.4077 -5471.9841 17.771273 -3319.4773 13.431956 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 7.4504218216134745489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 7.4504218216134745489 z final -5.9986920162850392302 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 7.4504218216134745489 z final -5.9986920162850392302 5.9986920162850392302 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 7.4504218216134745489 z final -5.9986920162850392302 5.9986920162850392302 xy final -0.00040643214014994690593 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 7.4504218216134745489 z final -5.9986920162850392302 5.9986920162850392302 xy final -0.00040643214014994690593 xz final -0.32392155707658526476 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4046326983938062227 8.4046326983938062227 y final -7.4504218216134745489 7.4504218216134745489 z final -5.9986920162850392302 5.9986920162850392302 xy final -0.00040643214014994690593 xz final -0.32392155707658526476 yz final -0.00024979336577426829429 remap Changing box ... triclinic box = (-8.4046327 -7.448562 -5.9971946) to (8.4046327 7.448562 5.9971946) with tilt (-0.00040633068 -0.3238407 -0.00024973101) triclinic box = (-8.4046327 -7.4504218 -5.9971946) to (8.4046327 7.4504218 5.9971946) with tilt (-0.00040633068 -0.3238407 -0.00024973101) triclinic box = (-8.4046327 -7.4504218 -5.998692) to (8.4046327 7.4504218 5.998692) with tilt (-0.00040633068 -0.3238407 -0.00024973101) triclinic box = (-8.4046327 -7.4504218 -5.998692) to (8.4046327 7.4504218 5.998692) with tilt (-0.00040643214 -0.3238407 -0.00024973101) triclinic box = (-8.4046327 -7.4504218 -5.998692) to (8.4046327 7.4504218 5.998692) with tilt (-0.00040643214 -0.32392156 -0.00024973101) triclinic box = (-8.4046327 -7.4504218 -5.998692) to (8.4046327 7.4504218 5.998692) with tilt (-0.00040643214 -0.32392156 -0.00024979337) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189573 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020570615 estimated relative force accuracy = 6.1947795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.033281172 -3.8230354 -8261.5777 -3899.5112 -6284.7581 18.016179 -3365.1103 13.614114 -88.161291 -8153.5433 -3848.5183 -6202.574 17.780587 -3321.1056 13.436086 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 7.4522816373452789307 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 7.4522816373452789307 z final -6.0001894431488143056 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 7.4522816373452789307 z final -6.0001894431488143056 6.0001894431488143056 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 7.4522816373452789307 z final -6.0001894431488143056 6.0001894431488143056 xy final -0.00040653359600120741752 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 7.4522816373452789307 z final -6.0001894431488143056 6.0001894431488143056 xy final -0.00040653359600120741752 xz final -0.3240024161772034339 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4067307095516667914 8.4067307095516667914 y final -7.4522816373452789307 7.4522816373452789307 z final -6.0001894431488143056 6.0001894431488143056 xy final -0.00040653359600120741752 xz final -0.3240024161772034339 yz final -0.0002498557205834979803 remap Changing box ... triclinic box = (-8.4067307 -7.4504218 -5.998692) to (8.4067307 7.4504218 5.998692) with tilt (-0.00040643214 -0.32392156 -0.00024979337) triclinic box = (-8.4067307 -7.4522816 -5.998692) to (8.4067307 7.4522816 5.998692) with tilt (-0.00040643214 -0.32392156 -0.00024979337) triclinic box = (-8.4067307 -7.4522816 -6.0001894) to (8.4067307 7.4522816 6.0001894) with tilt (-0.00040643214 -0.32392156 -0.00024979337) triclinic box = (-8.4067307 -7.4522816 -6.0001894) to (8.4067307 7.4522816 6.0001894) with tilt (-0.0004065336 -0.32392156 -0.00024979337) triclinic box = (-8.4067307 -7.4522816 -6.0001894) to (8.4067307 7.4522816 6.0001894) with tilt (-0.0004065336 -0.32400242 -0.00024979337) triclinic box = (-8.4067307 -7.4522816 -6.0001894) to (8.4067307 7.4522816 6.0001894) with tilt (-0.0004065336 -0.32400242 -0.00024985572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188345 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020584573 estimated relative force accuracy = 6.1989831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.038875651 -3.8229892 -9003.5411 -4641.1513 -7026.3801 18.018549 -3365.6296 13.617991 -88.160226 -8885.8042 -4580.4602 -6934.498 17.782925 -3321.6181 13.439912 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 7.454141453077085977 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 7.454141453077085977 z final -6.0016868700125902691 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 7.454141453077085977 z final -6.0016868700125902691 6.0016868700125902691 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 7.454141453077085977 z final -6.0016868700125902691 6.0016868700125902691 xy final -0.00040663505185246803754 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 7.454141453077085977 z final -6.0016868700125902691 6.0016868700125902691 xy final -0.00040663505185246803754 xz final -0.32408327527782165856 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4088287207095291365 8.4088287207095291365 y final -7.454141453077085977 7.454141453077085977 z final -6.0016868700125902691 6.0016868700125902691 xy final -0.00040663505185246803754 xz final -0.32408327527782165856 yz final -0.00024991807539272772052 remap Changing box ... triclinic box = (-8.4088287 -7.4522816 -6.0001894) to (8.4088287 7.4522816 6.0001894) with tilt (-0.0004065336 -0.32400242 -0.00024985572) triclinic box = (-8.4088287 -7.4541415 -6.0001894) to (8.4088287 7.4541415 6.0001894) with tilt (-0.0004065336 -0.32400242 -0.00024985572) triclinic box = (-8.4088287 -7.4541415 -6.0016869) to (8.4088287 7.4541415 6.0016869) with tilt (-0.0004065336 -0.32400242 -0.00024985572) triclinic box = (-8.4088287 -7.4541415 -6.0016869) to (8.4088287 7.4541415 6.0016869) with tilt (-0.00040663505 -0.32400242 -0.00024985572) triclinic box = (-8.4088287 -7.4541415 -6.0016869) to (8.4088287 7.4541415 6.0016869) with tilt (-0.00040663505 -0.32408328 -0.00024985572) triclinic box = (-8.4088287 -7.4541415 -6.0016869) to (8.4088287 7.4541415 6.0016869) with tilt (-0.00040663505 -0.32408328 -0.00024991808) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187117 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002059854 estimated relative force accuracy = 6.2031893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.04447139 -3.8229393 -9744.6494 -5382.3783 -7767.7243 18.024453 -3365.3864 13.623553 -88.159075 -9617.2212 -5311.9944 -7666.1478 17.788753 -3321.3781 13.445401 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 7.4560012688088921351 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 7.4560012688088921351 z final -6.0031842968763662327 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 7.4560012688088921351 z final -6.0031842968763662327 6.0031842968763662327 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 7.4560012688088921351 z final -6.0031842968763662327 6.0031842968763662327 xy final -0.00040673650770372871176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 7.4560012688088921351 z final -6.0031842968763662327 6.0031842968763662327 xy final -0.00040673650770372871176 xz final -0.32416413437843993872 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4109267318673914815 8.4109267318673914815 y final -7.4560012688088921351 7.4560012688088921351 z final -6.0031842968763662327 6.0031842968763662327 xy final -0.00040673650770372871176 xz final -0.32416413437843993872 yz final -0.00024998043020195746073 remap Changing box ... triclinic box = (-8.4109267 -7.4541415 -6.0016869) to (8.4109267 7.4541415 6.0016869) with tilt (-0.00040663505 -0.32408328 -0.00024991808) triclinic box = (-8.4109267 -7.4560013 -6.0016869) to (8.4109267 7.4560013 6.0016869) with tilt (-0.00040663505 -0.32408328 -0.00024991808) triclinic box = (-8.4109267 -7.4560013 -6.0031843) to (8.4109267 7.4560013 6.0031843) with tilt (-0.00040663505 -0.32408328 -0.00024991808) triclinic box = (-8.4109267 -7.4560013 -6.0031843) to (8.4109267 7.4560013 6.0031843) with tilt (-0.00040673651 -0.32408328 -0.00024991808) triclinic box = (-8.4109267 -7.4560013 -6.0031843) to (8.4109267 7.4560013 6.0031843) with tilt (-0.00040673651 -0.32416413 -0.00024991808) triclinic box = (-8.4109267 -7.4560013 -6.0031843) to (8.4109267 7.4560013 6.0031843) with tilt (-0.00040673651 -0.32416413 -0.00024998043) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185889 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020612516 estimated relative force accuracy = 6.2073979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.050067457 -3.8228872 -10486.259 -6122.9924 -8509.0468 18.02778 -3365.9493 13.624718 -88.157875 -10349.133 -6042.9236 -8397.7763 17.792035 -3321.9337 13.446551 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 7.4578610845406965169 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 7.4578610845406965169 z final -6.0046817237401413081 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 7.4578610845406965169 z final -6.0046817237401413081 6.0046817237401413081 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 7.4578610845406965169 z final -6.0046817237401413081 6.0046817237401413081 xy final -0.00040683796355498922336 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 7.4578610845406965169 z final -6.0046817237401413081 6.0046817237401413081 xy final -0.00040683796355498922336 xz final -0.32424499347905810787 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4130247430252520502 8.4130247430252520502 y final -7.4578610845406965169 7.4578610845406965169 z final -6.0046817237401413081 6.0046817237401413081 xy final -0.00040683796355498922336 xz final -0.32424499347905810787 yz final -0.00025004278501118714674 remap Changing box ... triclinic box = (-8.4130247 -7.4560013 -6.0031843) to (8.4130247 7.4560013 6.0031843) with tilt (-0.00040673651 -0.32416413 -0.00024998043) triclinic box = (-8.4130247 -7.4578611 -6.0031843) to (8.4130247 7.4578611 6.0031843) with tilt (-0.00040673651 -0.32416413 -0.00024998043) triclinic box = (-8.4130247 -7.4578611 -6.0046817) to (8.4130247 7.4578611 6.0046817) with tilt (-0.00040673651 -0.32416413 -0.00024998043) triclinic box = (-8.4130247 -7.4578611 -6.0046817) to (8.4130247 7.4578611 6.0046817) with tilt (-0.00040683796 -0.32416413 -0.00024998043) triclinic box = (-8.4130247 -7.4578611 -6.0046817) to (8.4130247 7.4578611 6.0046817) with tilt (-0.00040683796 -0.32424499 -0.00024998043) triclinic box = (-8.4130247 -7.4578611 -6.0046817) to (8.4130247 7.4578611 6.0046817) with tilt (-0.00040683796 -0.32424499 -0.00025004279) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184662 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020626499 estimated relative force accuracy = 6.211609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.055663441 -3.8228305 -11227.136 -6862.9143 -9249.5645 18.035648 -3366.5343 13.630918 -88.156566 -11080.322 -6773.1698 -9128.6105 17.799801 -3322.511 13.45267 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 7.459720900272502675 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 7.459720900272502675 z final -6.0061791506039172717 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 7.459720900272502675 z final -6.0061791506039172717 6.0061791506039172717 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 7.459720900272502675 z final -6.0061791506039172717 6.0061791506039172717 xy final -0.00040693941940624984337 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 7.459720900272502675 z final -6.0061791506039172717 6.0061791506039172717 xy final -0.00040693941940624984337 xz final -0.32432585257967633252 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4151227541831143952 8.4151227541831143952 y final -7.459720900272502675 7.459720900272502675 z final -6.0061791506039172717 6.0061791506039172717 xy final -0.00040693941940624984337 xz final -0.32432585257967633252 yz final -0.00025010513982041694117 remap Changing box ... triclinic box = (-8.4151228 -7.4578611 -6.0046817) to (8.4151228 7.4578611 6.0046817) with tilt (-0.00040683796 -0.32424499 -0.00025004279) triclinic box = (-8.4151228 -7.4597209 -6.0046817) to (8.4151228 7.4597209 6.0046817) with tilt (-0.00040683796 -0.32424499 -0.00025004279) triclinic box = (-8.4151228 -7.4597209 -6.0061792) to (8.4151228 7.4597209 6.0061792) with tilt (-0.00040683796 -0.32424499 -0.00025004279) triclinic box = (-8.4151228 -7.4597209 -6.0061792) to (8.4151228 7.4597209 6.0061792) with tilt (-0.00040693942 -0.32424499 -0.00025004279) triclinic box = (-8.4151228 -7.4597209 -6.0061792) to (8.4151228 7.4597209 6.0061792) with tilt (-0.00040693942 -0.32432585 -0.00025004279) triclinic box = (-8.4151228 -7.4597209 -6.0061792) to (8.4151228 7.4597209 6.0061792) with tilt (-0.00040693942 -0.32432585 -0.00025010514) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183434 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020640491 estimated relative force accuracy = 6.2158226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.061264256 -3.8227669 -11966.872 -7601.7891 -9988.5459 17.871144 -3367.1211 13.673483 -88.155099 -11810.385 -7502.3825 -9857.9284 17.637448 -3323.0902 13.494679 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 7.4615807160043070567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 7.4615807160043070567 z final -6.0076765774676914589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 7.4615807160043070567 z final -6.0076765774676914589 6.0076765774676914589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 7.4615807160043070567 z final -6.0076765774676914589 6.0076765774676914589 xy final -0.00040704087525751040917 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 7.4615807160043070567 z final -6.0076765774676914589 6.0076765774676914589 xy final -0.00040704087525751040917 xz final -0.32440671168029450167 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4172207653409749639 8.4172207653409749639 y final -7.4615807160043070567 7.4615807160043070567 z final -6.0076765774676914589 6.0076765774676914589 xy final -0.00040704087525751040917 xz final -0.32440671168029450167 yz final -0.00025016749462964662717 remap Changing box ... triclinic box = (-8.4172208 -7.4597209 -6.0061792) to (8.4172208 7.4597209 6.0061792) with tilt (-0.00040693942 -0.32432585 -0.00025010514) triclinic box = (-8.4172208 -7.4615807 -6.0061792) to (8.4172208 7.4615807 6.0061792) with tilt (-0.00040693942 -0.32432585 -0.00025010514) triclinic box = (-8.4172208 -7.4615807 -6.0076766) to (8.4172208 7.4615807 6.0076766) with tilt (-0.00040693942 -0.32432585 -0.00025010514) triclinic box = (-8.4172208 -7.4615807 -6.0076766) to (8.4172208 7.4615807 6.0076766) with tilt (-0.00040704088 -0.32432585 -0.00025010514) triclinic box = (-8.4172208 -7.4615807 -6.0076766) to (8.4172208 7.4615807 6.0076766) with tilt (-0.00040704088 -0.32440671 -0.00025010514) triclinic box = (-8.4172208 -7.4615807 -6.0076766) to (8.4172208 7.4615807 6.0076766) with tilt (-0.00040704088 -0.32440671 -0.00025016749) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182207 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020654491 estimated relative force accuracy = 6.2200387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.066857705 -3.8226973 -12704.633 -8339.9941 -10726.915 18.042687 -3366.955 13.636505 -88.153494 -12538.498 -8230.9342 -10586.642 17.806748 -3322.9262 13.458184 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89658 ave 89658 max 89658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89658 Ave neighs/atom = 415.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 7.463440531736114103 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 7.463440531736114103 z final -6.0091740043314674224 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 7.463440531736114103 z final -6.0091740043314674224 6.0091740043314674224 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 7.463440531736114103 z final -6.0091740043314674224 6.0091740043314674224 xy final -0.00040714233110877102919 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 7.463440531736114103 z final -6.0091740043314674224 6.0091740043314674224 xy final -0.00040714233110877102919 xz final -0.32448757078091278183 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.419318776498837309 8.419318776498837309 y final -7.463440531736114103 7.463440531736114103 z final -6.0091740043314674224 6.0091740043314674224 xy final -0.00040714233110877102919 xz final -0.32448757078091278183 yz final -0.00025022984943887636739 remap Changing box ... triclinic box = (-8.4193188 -7.4615807 -6.0076766) to (8.4193188 7.4615807 6.0076766) with tilt (-0.00040704088 -0.32440671 -0.00025016749) triclinic box = (-8.4193188 -7.4634405 -6.0076766) to (8.4193188 7.4634405 6.0076766) with tilt (-0.00040704088 -0.32440671 -0.00025016749) triclinic box = (-8.4193188 -7.4634405 -6.009174) to (8.4193188 7.4634405 6.009174) with tilt (-0.00040704088 -0.32440671 -0.00025016749) triclinic box = (-8.4193188 -7.4634405 -6.009174) to (8.4193188 7.4634405 6.009174) with tilt (-0.00040714233 -0.32440671 -0.00025016749) triclinic box = (-8.4193188 -7.4634405 -6.009174) to (8.4193188 7.4634405 6.009174) with tilt (-0.00040714233 -0.32448757 -0.00025016749) triclinic box = (-8.4193188 -7.4634405 -6.009174) to (8.4193188 7.4634405 6.009174) with tilt (-0.00040714233 -0.32448757 -0.00025022985) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180979 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000206685 estimated relative force accuracy = 6.2242572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.072455993 -3.822625 -13443.058 -9077.6752 -11465.13 18.053742 -3367.3926 13.64437 -88.151827 -13267.267 -8958.9689 -11315.204 17.817658 -3323.3582 13.465946 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89604 ave 89604 max 89604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89604 Ave neighs/atom = 414.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 7.4653003474679202611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 7.4653003474679202611 z final -6.0106714311952442742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 7.4653003474679202611 z final -6.0106714311952442742 6.0106714311952442742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 7.4653003474679202611 z final -6.0106714311952442742 6.0106714311952442742 xy final -0.0004072437869600316492 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 7.4653003474679202611 z final -6.0106714311952442742 6.0106714311952442742 xy final -0.0004072437869600316492 xz final -0.32456842988153100649 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.421416787656699654 8.421416787656699654 y final -7.4653003474679202611 7.4653003474679202611 z final -6.0106714311952442742 6.0106714311952442742 xy final -0.0004072437869600316492 xz final -0.32456842988153100649 yz final -0.00025029220424810610761 remap Changing box ... triclinic box = (-8.4214168 -7.4634405 -6.009174) to (8.4214168 7.4634405 6.009174) with tilt (-0.00040714233 -0.32448757 -0.00025022985) triclinic box = (-8.4214168 -7.4653003 -6.009174) to (8.4214168 7.4653003 6.009174) with tilt (-0.00040714233 -0.32448757 -0.00025022985) triclinic box = (-8.4214168 -7.4653003 -6.0106714) to (8.4214168 7.4653003 6.0106714) with tilt (-0.00040714233 -0.32448757 -0.00025022985) triclinic box = (-8.4214168 -7.4653003 -6.0106714) to (8.4214168 7.4653003 6.0106714) with tilt (-0.00040724379 -0.32448757 -0.00025022985) triclinic box = (-8.4214168 -7.4653003 -6.0106714) to (8.4214168 7.4653003 6.0106714) with tilt (-0.00040724379 -0.32456843 -0.00025022985) triclinic box = (-8.4214168 -7.4653003 -6.0106714) to (8.4214168 7.4653003 6.0106714) with tilt (-0.00040724379 -0.32456843 -0.0002502922) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179752 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020682516 estimated relative force accuracy = 6.2284783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.078053964 -3.8225488 -14181.052 -9814.5669 -12202.768 18.056537 -3367.9956 13.647105 -88.15007 -13995.61 -9686.2244 -12043.196 17.820416 -3323.9532 13.468645 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 7.4671601631997246429 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 7.4671601631997246429 z final -6.0121688580590184614 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 7.4671601631997246429 z final -6.0121688580590184614 6.0121688580590184614 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 7.4671601631997246429 z final -6.0121688580590184614 6.0121688580590184614 xy final -0.00040734524281129221501 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 7.4671601631997246429 z final -6.0121688580590184614 6.0121688580590184614 xy final -0.00040734524281129221501 xz final -0.32464928898214917563 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4235147988145602227 8.4235147988145602227 y final -7.4671601631997246429 7.4671601631997246429 z final -6.0121688580590184614 6.0121688580590184614 xy final -0.00040734524281129221501 xz final -0.32464928898214917563 yz final -0.00025035455905733579362 remap Changing box ... triclinic box = (-8.4235148 -7.4653003 -6.0106714) to (8.4235148 7.4653003 6.0106714) with tilt (-0.00040724379 -0.32456843 -0.0002502922) triclinic box = (-8.4235148 -7.4671602 -6.0106714) to (8.4235148 7.4671602 6.0106714) with tilt (-0.00040724379 -0.32456843 -0.0002502922) triclinic box = (-8.4235148 -7.4671602 -6.0121689) to (8.4235148 7.4671602 6.0121689) with tilt (-0.00040724379 -0.32456843 -0.0002502922) triclinic box = (-8.4235148 -7.4671602 -6.0121689) to (8.4235148 7.4671602 6.0121689) with tilt (-0.00040734524 -0.32456843 -0.0002502922) triclinic box = (-8.4235148 -7.4671602 -6.0121689) to (8.4235148 7.4671602 6.0121689) with tilt (-0.00040734524 -0.32464929 -0.0002502922) triclinic box = (-8.4235148 -7.4671602 -6.0121689) to (8.4235148 7.4671602 6.0121689) with tilt (-0.00040734524 -0.32464929 -0.00025035456) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178525 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020696541 estimated relative force accuracy = 6.2327018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.083652306 -3.8224677 -14918.212 -10550.816 -12939.592 18.059131 -3368.5682 13.648559 -88.148199 -14723.131 -10412.846 -12770.384 17.822977 -3324.5183 13.47008 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 7.469019978931530801 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 7.469019978931530801 z final -6.013666284922794425 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 7.469019978931530801 z final -6.013666284922794425 6.013666284922794425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 7.469019978931530801 z final -6.013666284922794425 6.013666284922794425 xy final -0.00040744669866255283502 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 7.469019978931530801 z final -6.013666284922794425 6.013666284922794425 xy final -0.00040744669866255283502 xz final -0.32473014808276740029 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4256128099724225677 8.4256128099724225677 y final -7.469019978931530801 7.469019978931530801 z final -6.013666284922794425 6.013666284922794425 xy final -0.00040744669866255283502 xz final -0.32473014808276740029 yz final -0.00025041691386656553383 remap Changing box ... triclinic box = (-8.4256128 -7.4671602 -6.0121689) to (8.4256128 7.4671602 6.0121689) with tilt (-0.00040734524 -0.32464929 -0.00025035456) triclinic box = (-8.4256128 -7.46902 -6.0121689) to (8.4256128 7.46902 6.0121689) with tilt (-0.00040734524 -0.32464929 -0.00025035456) triclinic box = (-8.4256128 -7.46902 -6.0136663) to (8.4256128 7.46902 6.0136663) with tilt (-0.00040734524 -0.32464929 -0.00025035456) triclinic box = (-8.4256128 -7.46902 -6.0136663) to (8.4256128 7.46902 6.0136663) with tilt (-0.0004074467 -0.32464929 -0.00025035456) triclinic box = (-8.4256128 -7.46902 -6.0136663) to (8.4256128 7.46902 6.0136663) with tilt (-0.0004074467 -0.32473015 -0.00025035456) triclinic box = (-8.4256128 -7.46902 -6.0136663) to (8.4256128 7.46902 6.0136663) with tilt (-0.0004074467 -0.32473015 -0.00025041691) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177297 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020710574 estimated relative force accuracy = 6.2369278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.089251462 -3.8223809 -15654.625 -11286.157 -13675.668 18.069704 -3369.2199 13.654448 -88.146198 -15449.914 -11138.571 -13496.834 17.833411 -3325.1616 13.475892 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89352 Ave neighs/atom = 413.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 7.4708797946633369591 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 7.4708797946633369591 z final -6.0151637117865712767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 7.4708797946633369591 z final -6.0151637117865712767 6.0151637117865712767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 7.4708797946633369591 z final -6.0151637117865712767 6.0151637117865712767 xy final -0.00040754815451381345504 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 7.4708797946633369591 z final -6.0151637117865712767 6.0151637117865712767 xy final -0.00040754815451381345504 xz final -0.32481100718338568045 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4277108211302849128 8.4277108211302849128 y final -7.4708797946633369591 7.4708797946633369591 z final -6.0151637117865712767 6.0151637117865712767 xy final -0.00040754815451381345504 xz final -0.32481100718338568045 yz final -0.00025047926867579527405 remap Changing box ... triclinic box = (-8.4277108 -7.46902 -6.0136663) to (8.4277108 7.46902 6.0136663) with tilt (-0.0004074467 -0.32473015 -0.00025041691) triclinic box = (-8.4277108 -7.4708798 -6.0136663) to (8.4277108 7.4708798 6.0136663) with tilt (-0.0004074467 -0.32473015 -0.00025041691) triclinic box = (-8.4277108 -7.4708798 -6.0151637) to (8.4277108 7.4708798 6.0151637) with tilt (-0.0004074467 -0.32473015 -0.00025041691) triclinic box = (-8.4277108 -7.4708798 -6.0151637) to (8.4277108 7.4708798 6.0151637) with tilt (-0.00040754815 -0.32473015 -0.00025041691) triclinic box = (-8.4277108 -7.4708798 -6.0151637) to (8.4277108 7.4708798 6.0151637) with tilt (-0.00040754815 -0.32481101 -0.00025041691) triclinic box = (-8.4277108 -7.4708798 -6.0151637) to (8.4277108 7.4708798 6.0151637) with tilt (-0.00040754815 -0.32481101 -0.00025047927) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917607 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020724615 estimated relative force accuracy = 6.2411563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.094850687 -3.8222905 -16390.387 -12020.938 -14411.133 18.075198 -3369.7965 13.660661 -88.144113 -16176.054 -11863.743 -14222.683 17.838834 -3325.7306 13.482024 Loop time of 4.11e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89352 Ave neighs/atom = 413.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 7.4727396103951413409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 7.4727396103951413409 z final -6.0166611386503454639 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 7.4727396103951413409 z final -6.0166611386503454639 6.0166611386503454639 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 7.4727396103951413409 z final -6.0166611386503454639 6.0166611386503454639 xy final -0.00040764961036507402084 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 7.4727396103951413409 z final -6.0166611386503454639 6.0166611386503454639 xy final -0.00040764961036507402084 xz final -0.3248918662840038496 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4298088322881454815 8.4298088322881454815 y final -7.4727396103951413409 7.4727396103951413409 z final -6.0166611386503454639 6.0166611386503454639 xy final -0.00040764961036507402084 xz final -0.3248918662840038496 yz final -0.00025054162348502496006 remap Changing box ... triclinic box = (-8.4298088 -7.4708798 -6.0151637) to (8.4298088 7.4708798 6.0151637) with tilt (-0.00040754815 -0.32481101 -0.00025047927) triclinic box = (-8.4298088 -7.4727396 -6.0151637) to (8.4298088 7.4727396 6.0151637) with tilt (-0.00040754815 -0.32481101 -0.00025047927) triclinic box = (-8.4298088 -7.4727396 -6.0166611) to (8.4298088 7.4727396 6.0166611) with tilt (-0.00040754815 -0.32481101 -0.00025047927) triclinic box = (-8.4298088 -7.4727396 -6.0166611) to (8.4298088 7.4727396 6.0166611) with tilt (-0.00040764961 -0.32481101 -0.00025047927) triclinic box = (-8.4298088 -7.4727396 -6.0166611) to (8.4298088 7.4727396 6.0166611) with tilt (-0.00040764961 -0.32489187 -0.00025047927) triclinic box = (-8.4298088 -7.4727396 -6.0166611) to (8.4298088 7.4727396 6.0166611) with tilt (-0.00040764961 -0.32489187 -0.00025054162) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174843 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020738665 estimated relative force accuracy = 6.2453873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.10044905 -3.8221926 -17124.975 -12753.686 -15145.449 18.076497 -3370.2369 13.662472 -88.141856 -16901.036 -12586.91 -14947.396 17.840116 -3326.1652 13.483812 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89352 Ave neighs/atom = 413.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 7.4745994261269483872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 7.4745994261269483872 z final -6.0181585655141214275 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 7.4745994261269483872 z final -6.0181585655141214275 6.0181585655141214275 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 7.4745994261269483872 z final -6.0181585655141214275 6.0181585655141214275 xy final -0.00040775106621633464086 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 7.4745994261269483872 z final -6.0181585655141214275 6.0181585655141214275 xy final -0.00040775106621633464086 xz final -0.32497272538462207425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4319068434460078265 8.4319068434460078265 y final -7.4745994261269483872 7.4745994261269483872 z final -6.0181585655141214275 6.0181585655141214275 xy final -0.00040775106621633464086 xz final -0.32497272538462207425 yz final -0.00025060397829425470027 remap Changing box ... triclinic box = (-8.4319068 -7.4727396 -6.0166611) to (8.4319068 7.4727396 6.0166611) with tilt (-0.00040764961 -0.32489187 -0.00025054162) triclinic box = (-8.4319068 -7.4745994 -6.0166611) to (8.4319068 7.4745994 6.0166611) with tilt (-0.00040764961 -0.32489187 -0.00025054162) triclinic box = (-8.4319068 -7.4745994 -6.0181586) to (8.4319068 7.4745994 6.0181586) with tilt (-0.00040764961 -0.32489187 -0.00025054162) triclinic box = (-8.4319068 -7.4745994 -6.0181586) to (8.4319068 7.4745994 6.0181586) with tilt (-0.00040775107 -0.32489187 -0.00025054162) triclinic box = (-8.4319068 -7.4745994 -6.0181586) to (8.4319068 7.4745994 6.0181586) with tilt (-0.00040775107 -0.32497273 -0.00025054162) triclinic box = (-8.4319068 -7.4745994 -6.0181586) to (8.4319068 7.4745994 6.0181586) with tilt (-0.00040775107 -0.32497273 -0.00025060398) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173616 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020752723 estimated relative force accuracy = 6.2496208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.10604945 -3.8220915 -17859.229 -13486.84 -15879.357 18.084728 -3370.8632 13.668317 -88.139524 -17625.688 -13310.476 -15671.706 17.848238 -3326.7833 13.48958 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89280 ave 89280 max 89280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89280 Ave neighs/atom = 413.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 7.4764592418587527689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 7.4764592418587527689 z final -6.0196559923778965029 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 7.4764592418587527689 z final -6.0196559923778965029 6.0196559923778965029 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 7.4764592418587527689 z final -6.0196559923778965029 6.0196559923778965029 xy final -0.00040785252206759515245 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 7.4764592418587527689 z final -6.0196559923778965029 6.0196559923778965029 xy final -0.00040785252206759515245 xz final -0.3250535844852402434 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4340048546038683952 8.4340048546038683952 y final -7.4764592418587527689 7.4764592418587527689 z final -6.0196559923778965029 6.0196559923778965029 xy final -0.00040785252206759515245 xz final -0.3250535844852402434 yz final -0.00025066633310348438628 remap Changing box ... triclinic box = (-8.4340049 -7.4745994 -6.0181586) to (8.4340049 7.4745994 6.0181586) with tilt (-0.00040775107 -0.32497273 -0.00025060398) triclinic box = (-8.4340049 -7.4764592 -6.0181586) to (8.4340049 7.4764592 6.0181586) with tilt (-0.00040775107 -0.32497273 -0.00025060398) triclinic box = (-8.4340049 -7.4764592 -6.019656) to (8.4340049 7.4764592 6.019656) with tilt (-0.00040775107 -0.32497273 -0.00025060398) triclinic box = (-8.4340049 -7.4764592 -6.019656) to (8.4340049 7.4764592 6.019656) with tilt (-0.00040785252 -0.32497273 -0.00025060398) triclinic box = (-8.4340049 -7.4764592 -6.019656) to (8.4340049 7.4764592 6.019656) with tilt (-0.00040785252 -0.32505358 -0.00025060398) triclinic box = (-8.4340049 -7.4764592 -6.019656) to (8.4340049 7.4764592 6.019656) with tilt (-0.00040785252 -0.32505358 -0.00025066633) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172389 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020766789 estimated relative force accuracy = 6.2538567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0.11164992 -3.8219863 -18592.754 -14219.476 -16612.528 18.088228 -3371.4905 13.671808 -88.137098 -18349.622 -14033.531 -16395.29 17.851693 -3327.4024 13.493025 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89244 ave 89244 max 89244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89244 Ave neighs/atom = 413.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 183.45859226140549936 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 $(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 -8.3878486091309127914 8.3878486091309127914 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 -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 $(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 -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 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 -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 $(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 -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 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 -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final -0.00040562049333986210844 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final -0.00040562049333986210844 xz final -0.32327468427163952303 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3878486091309127914 8.3878486091309127914 y final -7.4355432957590297249 7.4355432957590297249 z final -5.9867126013748341862 5.9867126013748341862 xy final -0.00040562049333986210844 xz final -0.32327468427163952303 yz final -0.00024929452730043053519 remap Changing box ... triclinic box = (-8.3878486 -7.4764592 -6.019656) to (8.3878486 7.4764592 6.019656) with tilt (-0.00040785252 -0.32505358 -0.00025066633) triclinic box = (-8.3878486 -7.4355433 -6.019656) to (8.3878486 7.4355433 6.019656) with tilt (-0.00040785252 -0.32505358 -0.00025066633) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040785252 -0.32505358 -0.00025066633) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32505358 -0.00025066633) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32327468 -0.00025066633) triclinic box = (-8.3878486 -7.4355433 -5.9867126) to (8.3878486 7.4355433 5.9867126) with tilt (-0.00040562049 -0.32327468 -0.00024929453) # 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) = 0.29199398 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020459241 estimated relative force accuracy = 6.1612396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1414 0 -3.8232246 -2297.914 2063.2873 -323.04161 17.972273 -3361.5059 13.580547 -88.165654 -2267.8648 2036.3063 -318.81728 17.737255 -3317.5484 13.402958 1434 0 -3.8233001 -708.52331 685.56353 -41.571383 7.4896568 -1127.0196 4.9209216 -88.167396 -699.25814 676.5986 -41.027765 7.3917166 -1112.2819 4.8565721 Loop time of 0.183956 on 1 procs for 20 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1656537069178 -88.1673956717086 -88.1673956717086 Force two-norm initial, final = 242.46325 79.969418 Force max component initial, final = 202.41853 67.81547 Final line search alpha, max atom move = 3.6000727e-10 2.4414062e-08 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067191 | 0.067191 | 0.067191 | 0.0 | 36.53 Bond | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 1.75 Kspace | 0.040539 | 0.040539 | 0.040539 | 0.0 | 22.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000745 | 0.000745 | 0.000745 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1043e-05 | 3.1043e-05 | 3.1043e-05 | 0.0 | 0.02 Other | | 0.07224 | | | 39.27 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201209 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020428494 estimated relative force accuracy = 6.1519802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1434 0.050196859 -3.8233001 -709.8391 682.65962 -43.622269 7.4896239 -1125.882 4.9209006 -88.167396 -700.55673 673.73267 -43.051833 7.3916841 -1111.1591 4.8565513 1634 0.00079280312 -3.823354 -3641.4597 667.8003 -1525.9368 11.583958 -3482.9761 8.1477576 -88.168638 -3593.8414 659.06766 -1505.9826 11.432478 -3437.4302 8.0412115 Loop time of 0.603001 on 1 procs for 200 steps with 216 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 = -88.1673956196037 -88.1686370777308 -88.1686377301675 Force two-norm initial, final = 15.144783 0.22963323 Force max component initial, final = 1.1575671 0.018282475 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36337 | 0.36337 | 0.36337 | 0.0 | 60.26 Bond | 0.015834 | 0.015834 | 0.015834 | 0.0 | 2.63 Kspace | 0.21855 | 0.21855 | 0.21855 | 0.0 | 36.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004043 | 0.004043 | 0.004043 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001206 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 7 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3807038126252013654 variable xhi_orig string $(xhi) variable xhi_orig string 8.3807038126252013654 variable ylo_orig string $(ylo) variable ylo_orig string -7.4414034810157696498 variable yhi_orig string $(yhi) variable yhi_orig string 7.4414034810157696498 variable zlo_orig string $(zlo) variable zlo_orig string -5.9861613387237841977 variable zhi_orig string $(zhi) variable zhi_orig string 5.9861613387237841977 variable xy_orig string $(xy) variable xy_orig string -0.00026416618486577110635 variable xz_orig string $(xz) variable xz_orig string -0.35357578737212524977 variable yz_orig string $(yz) variable yz_orig string -0.00015015539898148702385 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 -8.3388002935620750833 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 7.4041964636106909481 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 7.4041964636106909481 z final -5.9562305320301653921 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 7.4041964636106909481 z final -5.9562305320301653921 5.9562305320301653921 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 7.4041964636106909481 z final -5.9562305320301653921 5.9562305320301653921 xy final -0.00026284535394144223049 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 7.4041964636106909481 z final -5.9562305320301653921 5.9562305320301653921 xy final -0.00026284535394144223049 xz final -0.35180790843526460465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3388002935620750833 8.3388002935620750833 y final -7.4041964636106909481 7.4041964636106909481 z final -5.9562305320301653921 5.9562305320301653921 xy final -0.00026284535394144223049 xz final -0.35180790843526460465 yz final -0.00014940462198657959931 remap Changing box ... triclinic box = (-8.3388003 -7.4414035 -5.9861613) to (8.3388003 7.4414035 5.9861613) with tilt (-0.00026416618 -0.35357579 -0.0001501554) triclinic box = (-8.3388003 -7.4041965 -5.9861613) to (8.3388003 7.4041965 5.9861613) with tilt (-0.00026416618 -0.35357579 -0.0001501554) triclinic box = (-8.3388003 -7.4041965 -5.9562305) to (8.3388003 7.4041965 5.9562305) with tilt (-0.00026416618 -0.35357579 -0.0001501554) triclinic box = (-8.3388003 -7.4041965 -5.9562305) to (8.3388003 7.4041965 5.9562305) with tilt (-0.00026284535 -0.35357579 -0.0001501554) triclinic box = (-8.3388003 -7.4041965 -5.9562305) to (8.3388003 7.4041965 5.9562305) with tilt (-0.00026284535 -0.35180791 -0.0001501554) triclinic box = (-8.3388003 -7.4041965 -5.9562305) to (8.3388003 7.4041965 5.9562305) with tilt (-0.00026284535 -0.35180791 -0.00014940462) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225772 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020152957 estimated relative force accuracy = 6.069003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.11294659 -3.8226137 11486.593 15772.757 13597.315 11.542627 -3475.2065 8.2115776 -88.151568 11336.386 15566.501 13419.506 11.391687 -3429.7621 8.104197 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13440.797437509067095 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 -8.3408954695152317527 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 7.4060568144809444391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 7.4060568144809444391 z final -5.9577270723648458883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 7.4060568144809444391 z final -5.9577270723648458883 5.9577270723648458883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 7.4060568144809444391 z final -5.9577270723648458883 5.9577270723648458883 xy final -0.00026291139548765868512 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 7.4060568144809444391 z final -5.9577270723648458883 5.9577270723648458883 xy final -0.00026291139548765868512 xz final -0.35189630238210761748 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3408954695152317527 8.3408954695152317527 y final -7.4060568144809444391 7.4060568144809444391 z final -5.9577270723648458883 5.9577270723648458883 xy final -0.00026291139548765868512 xz final -0.35189630238210761748 yz final -0.00014944216083632495427 remap Changing box ... triclinic box = (-8.3408955 -7.4041965 -5.9562305) to (8.3408955 7.4041965 5.9562305) with tilt (-0.00026284535 -0.35180791 -0.00014940462) triclinic box = (-8.3408955 -7.4060568 -5.9562305) to (8.3408955 7.4060568 5.9562305) with tilt (-0.00026284535 -0.35180791 -0.00014940462) triclinic box = (-8.3408955 -7.4060568 -5.9577271) to (8.3408955 7.4060568 5.9577271) with tilt (-0.00026284535 -0.35180791 -0.00014940462) triclinic box = (-8.3408955 -7.4060568 -5.9577271) to (8.3408955 7.4060568 5.9577271) with tilt (-0.0002629114 -0.35180791 -0.00014940462) triclinic box = (-8.3408955 -7.4060568 -5.9577271) to (8.3408955 7.4060568 5.9577271) with tilt (-0.0002629114 -0.3518963 -0.00014940462) triclinic box = (-8.3408955 -7.4060568 -5.9577271) to (8.3408955 7.4060568 5.9577271) with tilt (-0.0002629114 -0.3518963 -0.00014944216) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224543 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020166655 estimated relative force accuracy = 6.0731284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.10731624 -3.8226979 10722.754 15009.717 12833.704 11.545076 -3475.6138 8.2124054 -88.153508 10582.535 14813.439 12665.881 11.394105 -3430.1641 8.105014 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12687.284949973689436 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 -8.342990645468388422 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 7.4079171653511988183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 7.4079171653511988183 z final -5.9592236126995272727 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 7.4079171653511988183 z final -5.9592236126995272727 5.9592236126995272727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 7.4079171653511988183 z final -5.9592236126995272727 5.9592236126995272727 xy final -0.00026297743703387513976 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 7.4079171653511988183 z final -5.9592236126995272727 5.9592236126995272727 xy final -0.00026297743703387513976 xz final -0.35198469632895068582 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.342990645468388422 8.342990645468388422 y final -7.4079171653511988183 7.4079171653511988183 z final -5.9592236126995272727 5.9592236126995272727 xy final -0.00026297743703387513976 xz final -0.35198469632895068582 yz final -0.00014947969968607033634 remap Changing box ... triclinic box = (-8.3429906 -7.4060568 -5.9577271) to (8.3429906 7.4060568 5.9577271) with tilt (-0.0002629114 -0.3518963 -0.00014944216) triclinic box = (-8.3429906 -7.4079172 -5.9577271) to (8.3429906 7.4079172 5.9577271) with tilt (-0.0002629114 -0.3518963 -0.00014944216) triclinic box = (-8.3429906 -7.4079172 -5.9592236) to (8.3429906 7.4079172 5.9592236) with tilt (-0.0002629114 -0.3518963 -0.00014944216) triclinic box = (-8.3429906 -7.4079172 -5.9592236) to (8.3429906 7.4079172 5.9592236) with tilt (-0.00026297744 -0.3518963 -0.00014944216) triclinic box = (-8.3429906 -7.4079172 -5.9592236) to (8.3429906 7.4079172 5.9592236) with tilt (-0.00026297744 -0.3519847 -0.00014944216) triclinic box = (-8.3429906 -7.4079172 -5.9592236) to (8.3429906 7.4079172 5.9592236) with tilt (-0.00026297744 -0.3519847 -0.0001494797) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223314 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020180362 estimated relative force accuracy = 6.0772562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.10168634 -3.8227767 9959.5981 14247.628 12071.686 11.506499 -3475.836 8.2342066 -88.155325 9829.3591 14061.315 11913.828 11.356031 -3430.3834 8.12653 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11934.834030578263992 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 -8.3450858214215450914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 7.4097775162214531974 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 7.4097775162214531974 z final -5.9607201530342086571 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 7.4097775162214531974 z final -5.9607201530342086571 5.9607201530342086571 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 7.4097775162214531974 z final -5.9607201530342086571 5.9607201530342086571 xy final -0.00026304347858009159439 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 7.4097775162214531974 z final -5.9607201530342086571 5.9607201530342086571 xy final -0.00026304347858009159439 xz final -0.35207309027579369864 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3450858214215450914 8.3450858214215450914 y final -7.4097775162214531974 7.4097775162214531974 z final -5.9607201530342086571 5.9607201530342086571 xy final -0.00026304347858009159439 xz final -0.35207309027579369864 yz final -0.00014951723853581571841 remap Changing box ... triclinic box = (-8.3450858 -7.4079172 -5.9592236) to (8.3450858 7.4079172 5.9592236) with tilt (-0.00026297744 -0.3519847 -0.0001494797) triclinic box = (-8.3450858 -7.4097775 -5.9592236) to (8.3450858 7.4097775 5.9592236) with tilt (-0.00026297744 -0.3519847 -0.0001494797) triclinic box = (-8.3450858 -7.4097775 -5.9607202) to (8.3450858 7.4097775 5.9607202) with tilt (-0.00026297744 -0.3519847 -0.0001494797) triclinic box = (-8.3450858 -7.4097775 -5.9607202) to (8.3450858 7.4097775 5.9607202) with tilt (-0.00026304348 -0.3519847 -0.0001494797) triclinic box = (-8.3450858 -7.4097775 -5.9607202) to (8.3450858 7.4097775 5.9607202) with tilt (-0.00026304348 -0.35207309 -0.0001494797) triclinic box = (-8.3450858 -7.4097775 -5.9607202) to (8.3450858 7.4097775 5.9607202) with tilt (-0.00026304348 -0.35207309 -0.00014951724) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222086 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020194078 estimated relative force accuracy = 6.0813865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.096050879 -3.8228504 9198.1661 13486.16 11309.563 11.552666 -3476.3978 8.2177603 -88.157024 9077.8841 13309.805 11161.671 11.401595 -3430.9378 8.1102989 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92196 ave 92196 max 92196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92196 Ave neighs/atom = 426.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11183.119945083853963 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 -8.3471809973746999844 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 7.4116378670917066884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 7.4116378670917066884 z final -5.9622166933688891532 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 7.4116378670917066884 z final -5.9622166933688891532 5.9622166933688891532 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 7.4116378670917066884 z final -5.9622166933688891532 5.9622166933688891532 xy final -0.00026310952012630799482 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 7.4116378670917066884 z final -5.9622166933688891532 5.9622166933688891532 xy final -0.00026310952012630799482 xz final -0.35216148422263676698 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3471809973746999844 8.3471809973746999844 y final -7.4116378670917066884 7.4116378670917066884 z final -5.9622166933688891532 5.9622166933688891532 xy final -0.00026310952012630799482 xz final -0.35216148422263676698 yz final -0.00014955477738556107337 remap Changing box ... triclinic box = (-8.347181 -7.4097775 -5.9607202) to (8.347181 7.4097775 5.9607202) with tilt (-0.00026304348 -0.35207309 -0.00014951724) triclinic box = (-8.347181 -7.4116379 -5.9607202) to (8.347181 7.4116379 5.9607202) with tilt (-0.00026304348 -0.35207309 -0.00014951724) triclinic box = (-8.347181 -7.4116379 -5.9622167) to (8.347181 7.4116379 5.9622167) with tilt (-0.00026304348 -0.35207309 -0.00014951724) triclinic box = (-8.347181 -7.4116379 -5.9622167) to (8.347181 7.4116379 5.9622167) with tilt (-0.00026310952 -0.35207309 -0.00014951724) triclinic box = (-8.347181 -7.4116379 -5.9622167) to (8.347181 7.4116379 5.9622167) with tilt (-0.00026310952 -0.35216148 -0.00014951724) triclinic box = (-8.347181 -7.4116379 -5.9622167) to (8.347181 7.4116379 5.9622167) with tilt (-0.00026310952 -0.35216148 -0.00014955478) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220857 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020207801 estimated relative force accuracy = 6.0855193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.090419479 -3.8229196 8436.5964 12725.726 10548.199 11.555034 -3476.7727 8.2195786 -88.15862 8326.2733 12559.315 10410.263 11.403932 -3431.3079 8.1120934 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10431.950319363486415 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 -8.3492761733278566538 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 7.4134982179619601794 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 7.4134982179619601794 z final -5.9637132337035696494 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 7.4134982179619601794 z final -5.9637132337035696494 5.9637132337035696494 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 7.4134982179619601794 z final -5.9637132337035696494 5.9637132337035696494 xy final -0.00026317556167252444945 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 7.4134982179619601794 z final -5.9637132337035696494 5.9637132337035696494 xy final -0.00026317556167252444945 xz final -0.35224987816947977981 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3492761733278566538 8.3492761733278566538 y final -7.4134982179619601794 7.4134982179619601794 z final -5.9637132337035696494 5.9637132337035696494 xy final -0.00026317556167252444945 xz final -0.35224987816947977981 yz final -0.00014959231623530645544 remap Changing box ... triclinic box = (-8.3492762 -7.4116379 -5.9622167) to (8.3492762 7.4116379 5.9622167) with tilt (-0.00026310952 -0.35216148 -0.00014955478) triclinic box = (-8.3492762 -7.4134982 -5.9622167) to (8.3492762 7.4134982 5.9622167) with tilt (-0.00026310952 -0.35216148 -0.00014955478) triclinic box = (-8.3492762 -7.4134982 -5.9637132) to (8.3492762 7.4134982 5.9637132) with tilt (-0.00026310952 -0.35216148 -0.00014955478) triclinic box = (-8.3492762 -7.4134982 -5.9637132) to (8.3492762 7.4134982 5.9637132) with tilt (-0.00026317556 -0.35216148 -0.00014955478) triclinic box = (-8.3492762 -7.4134982 -5.9637132) to (8.3492762 7.4134982 5.9637132) with tilt (-0.00026317556 -0.35224988 -0.00014955478) triclinic box = (-8.3492762 -7.4134982 -5.9637132) to (8.3492762 7.4134982 5.9637132) with tilt (-0.00026317556 -0.35224988 -0.00014959232) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219629 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020221533 estimated relative force accuracy = 6.0896545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.084787788 -3.8229809 7676.0488 11967.094 9788.1017 11.559311 -3477.5599 8.2226204 -88.160034 7575.6711 11810.604 9660.1053 11.408153 -3432.0848 8.1150954 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9682.1266894879972824 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 -8.3513713492810133232 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 7.4153585688322145586 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 7.4153585688322145586 z final -5.9652097740382510338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 7.4153585688322145586 z final -5.9652097740382510338 5.9652097740382510338 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 7.4153585688322145586 z final -5.9652097740382510338 5.9652097740382510338 xy final -0.00026324160321874090409 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 7.4153585688322145586 z final -5.9652097740382510338 5.9652097740382510338 xy final -0.00026324160321874090409 xz final -0.35233827211632284815 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3513713492810133232 8.3513713492810133232 y final -7.4153585688322145586 7.4153585688322145586 z final -5.9652097740382510338 5.9652097740382510338 xy final -0.00026324160321874090409 xz final -0.35233827211632284815 yz final -0.00014962985508505183751 remap Changing box ... triclinic box = (-8.3513713 -7.4134982 -5.9637132) to (8.3513713 7.4134982 5.9637132) with tilt (-0.00026317556 -0.35224988 -0.00014959232) triclinic box = (-8.3513713 -7.4153586 -5.9637132) to (8.3513713 7.4153586 5.9637132) with tilt (-0.00026317556 -0.35224988 -0.00014959232) triclinic box = (-8.3513713 -7.4153586 -5.9652098) to (8.3513713 7.4153586 5.9652098) with tilt (-0.00026317556 -0.35224988 -0.00014959232) triclinic box = (-8.3513713 -7.4153586 -5.9652098) to (8.3513713 7.4153586 5.9652098) with tilt (-0.0002632416 -0.35224988 -0.00014959232) triclinic box = (-8.3513713 -7.4153586 -5.9652098) to (8.3513713 7.4153586 5.9652098) with tilt (-0.0002632416 -0.35233827 -0.00014959232) triclinic box = (-8.3513713 -7.4153586 -5.9652098) to (8.3513713 7.4153586 5.9652098) with tilt (-0.0002632416 -0.35233827 -0.00014962986) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292184 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020235273 estimated relative force accuracy = 6.0937923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.079155379 -3.8230415 6915.8964 11207.806 9028.2348 11.564146 -3478.066 8.2257032 -88.161433 6825.459 11061.245 8910.175 11.412925 -3432.5842 8.1181379 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 444.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8932.2928977039737219 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 -8.3534665252341699926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 7.4172189197024689378 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 7.4172189197024689378 z final -5.9667063143729324182 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 7.4172189197024689378 z final -5.9667063143729324182 5.9667063143729324182 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 7.4172189197024689378 z final -5.9667063143729324182 5.9667063143729324182 xy final -0.00026330764476495735872 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 7.4172189197024689378 z final -5.9667063143729324182 5.9667063143729324182 xy final -0.00026330764476495735872 xz final -0.35242666606316586098 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3534665252341699926 8.3534665252341699926 y final -7.4172189197024689378 7.4172189197024689378 z final -5.9667063143729324182 5.9667063143729324182 xy final -0.00026330764476495735872 xz final -0.35242666606316586098 yz final -0.00014966739393479719248 remap Changing box ... triclinic box = (-8.3534665 -7.4153586 -5.9652098) to (8.3534665 7.4153586 5.9652098) with tilt (-0.0002632416 -0.35233827 -0.00014962986) triclinic box = (-8.3534665 -7.4172189 -5.9652098) to (8.3534665 7.4172189 5.9652098) with tilt (-0.0002632416 -0.35233827 -0.00014962986) triclinic box = (-8.3534665 -7.4172189 -5.9667063) to (8.3534665 7.4172189 5.9667063) with tilt (-0.0002632416 -0.35233827 -0.00014962986) triclinic box = (-8.3534665 -7.4172189 -5.9667063) to (8.3534665 7.4172189 5.9667063) with tilt (-0.00026330764 -0.35233827 -0.00014962986) triclinic box = (-8.3534665 -7.4172189 -5.9667063) to (8.3534665 7.4172189 5.9667063) with tilt (-0.00026330764 -0.35242667 -0.00014962986) triclinic box = (-8.3534665 -7.4172189 -5.9667063) to (8.3534665 7.4172189 5.9667063) with tilt (-0.00026330764 -0.35242667 -0.00014966739) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217172 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020249021 estimated relative force accuracy = 6.0979325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.073521616 -3.8230945 6156.9933 10450.189 8269.6356 11.183196 -3478.5446 7.9459793 -88.162655 6076.48 10313.535 8161.4957 11.036957 -3433.0566 7.8420719 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 424.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8183.8368192861025818 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 -8.3555617011873248856 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 7.4190792705727224288 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 7.4190792705727224288 z final -5.9682028547076129144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 7.4190792705727224288 z final -5.9682028547076129144 5.9682028547076129144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 7.4190792705727224288 z final -5.9682028547076129144 5.9682028547076129144 xy final -0.00026337368631117381336 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 7.4190792705727224288 z final -5.9682028547076129144 5.9682028547076129144 xy final -0.00026337368631117381336 xz final -0.3525150600100088738 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3555617011873248856 8.3555617011873248856 y final -7.4190792705727224288 7.4190792705727224288 z final -5.9682028547076129144 5.9682028547076129144 xy final -0.00026337368631117381336 xz final -0.3525150600100088738 yz final -0.00014970493278454257455 remap Changing box ... triclinic box = (-8.3555617 -7.4172189 -5.9667063) to (8.3555617 7.4172189 5.9667063) with tilt (-0.00026330764 -0.35242667 -0.00014966739) triclinic box = (-8.3555617 -7.4190793 -5.9667063) to (8.3555617 7.4190793 5.9667063) with tilt (-0.00026330764 -0.35242667 -0.00014966739) triclinic box = (-8.3555617 -7.4190793 -5.9682029) to (8.3555617 7.4190793 5.9682029) with tilt (-0.00026330764 -0.35242667 -0.00014966739) triclinic box = (-8.3555617 -7.4190793 -5.9682029) to (8.3555617 7.4190793 5.9682029) with tilt (-0.00026337369 -0.35242667 -0.00014966739) triclinic box = (-8.3555617 -7.4190793 -5.9682029) to (8.3555617 7.4190793 5.9682029) with tilt (-0.00026337369 -0.35251506 -0.00014966739) triclinic box = (-8.3555617 -7.4190793 -5.9682029) to (8.3555617 7.4190793 5.9682029) with tilt (-0.00026337369 -0.35251506 -0.00014970493) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215944 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020262777 estimated relative force accuracy = 6.1020751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.067886791 -3.8231438 5398.7421 9693.2255 7511.5103 11.570719 -3478.7969 8.2316276 -88.163791 5328.1442 9566.4697 7413.2843 11.419412 -3433.3056 8.1239848 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7435.9660836677294355 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 -8.357656877140481555 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 7.4209396214429759198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 7.4209396214429759198 z final -5.9696993950422934105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 7.4209396214429759198 z final -5.9696993950422934105 5.9696993950422934105 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 7.4209396214429759198 z final -5.9696993950422934105 5.9696993950422934105 xy final -0.00026343972785739021378 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 7.4209396214429759198 z final -5.9696993950422934105 5.9696993950422934105 xy final -0.00026343972785739021378 xz final -0.35260345395685188663 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.357656877140481555 8.357656877140481555 y final -7.4209396214429759198 7.4209396214429759198 z final -5.9696993950422934105 5.9696993950422934105 xy final -0.00026343972785739021378 xz final -0.35260345395685188663 yz final -0.00014974247163428792951 remap Changing box ... triclinic box = (-8.3576569 -7.4190793 -5.9682029) to (8.3576569 7.4190793 5.9682029) with tilt (-0.00026337369 -0.35251506 -0.00014970493) triclinic box = (-8.3576569 -7.4209396 -5.9682029) to (8.3576569 7.4209396 5.9682029) with tilt (-0.00026337369 -0.35251506 -0.00014970493) triclinic box = (-8.3576569 -7.4209396 -5.9696994) to (8.3576569 7.4209396 5.9696994) with tilt (-0.00026337369 -0.35251506 -0.00014970493) triclinic box = (-8.3576569 -7.4209396 -5.9696994) to (8.3576569 7.4209396 5.9696994) with tilt (-0.00026343973 -0.35251506 -0.00014970493) triclinic box = (-8.3576569 -7.4209396 -5.9696994) to (8.3576569 7.4209396 5.9696994) with tilt (-0.00026343973 -0.35260345 -0.00014970493) triclinic box = (-8.3576569 -7.4209396 -5.9696994) to (8.3576569 7.4209396 5.9696994) with tilt (-0.00026343973 -0.35260345 -0.00014974247) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214715 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020276542 estimated relative force accuracy = 6.1062203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.06225318 -3.8231902 4640.9135 8936.2353 6753.9447 11.573525 -3479.292 8.2328789 -88.164862 4580.2255 8819.3785 6665.6252 11.422182 -3433.7942 8.1252198 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6688.4097520671648454 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 -8.3597520530936382244 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 7.4227999723132302989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 7.4227999723132302989 z final -5.9711959353769747949 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 7.4227999723132302989 z final -5.9711959353769747949 5.9711959353769747949 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 7.4227999723132302989 z final -5.9711959353769747949 5.9711959353769747949 xy final -0.00026350576940360666842 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 7.4227999723132302989 z final -5.9711959353769747949 5.9711959353769747949 xy final -0.00026350576940360666842 xz final -0.35269184790369495497 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3597520530936382244 8.3597520530936382244 y final -7.4227999723132302989 7.4227999723132302989 z final -5.9711959353769747949 5.9711959353769747949 xy final -0.00026350576940360666842 xz final -0.35269184790369495497 yz final -0.00014978001048403331158 remap Changing box ... triclinic box = (-8.3597521 -7.4209396 -5.9696994) to (8.3597521 7.4209396 5.9696994) with tilt (-0.00026343973 -0.35260345 -0.00014974247) triclinic box = (-8.3597521 -7.4228 -5.9696994) to (8.3597521 7.4228 5.9696994) with tilt (-0.00026343973 -0.35260345 -0.00014974247) triclinic box = (-8.3597521 -7.4228 -5.9711959) to (8.3597521 7.4228 5.9711959) with tilt (-0.00026343973 -0.35260345 -0.00014974247) triclinic box = (-8.3597521 -7.4228 -5.9711959) to (8.3597521 7.4228 5.9711959) with tilt (-0.00026350577 -0.35260345 -0.00014974247) triclinic box = (-8.3597521 -7.4228 -5.9711959) to (8.3597521 7.4228 5.9711959) with tilt (-0.00026350577 -0.35269185 -0.00014974247) triclinic box = (-8.3597521 -7.4228 -5.9711959) to (8.3597521 7.4228 5.9711959) with tilt (-0.00026350577 -0.35269185 -0.00014978001) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213487 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020290314 estimated relative force accuracy = 6.1103679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.056618653 -3.8232291 3884.2599 8181.0005 5997.7457 11.575928 -3480.0233 8.2349263 -88.165759 3833.4665 8074.0197 5919.3147 11.424552 -3434.516 8.1272404 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91494 ave 91494 max 91494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91494 Ave neighs/atom = 423.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5942.2669822021389336 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 -8.3618472290467948937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 7.4246603231834846781 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 7.4246603231834846781 z final -5.9726924757116561793 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 7.4246603231834846781 z final -5.9726924757116561793 5.9726924757116561793 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 7.4246603231834846781 z final -5.9726924757116561793 5.9726924757116561793 xy final -0.00026357181094982312305 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 7.4246603231834846781 z final -5.9726924757116561793 5.9726924757116561793 xy final -0.00026357181094982312305 xz final -0.3527802418505379678 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3618472290467948937 8.3618472290467948937 y final -7.4246603231834846781 7.4246603231834846781 z final -5.9726924757116561793 5.9726924757116561793 xy final -0.00026357181094982312305 xz final -0.3527802418505379678 yz final -0.00014981754933377869365 remap Changing box ... triclinic box = (-8.3618472 -7.4228 -5.9711959) to (8.3618472 7.4228 5.9711959) with tilt (-0.00026350577 -0.35269185 -0.00014978001) triclinic box = (-8.3618472 -7.4246603 -5.9711959) to (8.3618472 7.4246603 5.9711959) with tilt (-0.00026350577 -0.35269185 -0.00014978001) triclinic box = (-8.3618472 -7.4246603 -5.9726925) to (8.3618472 7.4246603 5.9726925) with tilt (-0.00026350577 -0.35269185 -0.00014978001) triclinic box = (-8.3618472 -7.4246603 -5.9726925) to (8.3618472 7.4246603 5.9726925) with tilt (-0.00026357181 -0.35269185 -0.00014978001) triclinic box = (-8.3618472 -7.4246603 -5.9726925) to (8.3618472 7.4246603 5.9726925) with tilt (-0.00026357181 -0.35278024 -0.00014978001) triclinic box = (-8.3618472 -7.4246603 -5.9726925) to (8.3618472 7.4246603 5.9726925) with tilt (-0.00026357181 -0.35278024 -0.00014981755) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212259 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020304095 estimated relative force accuracy = 6.114518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.050984121 -3.8232654 3127.9968 7425.6001 5241.786 11.579799 -3480.5139 8.2374314 -88.166595 3087.0928 7328.4975 5173.2406 11.428373 -3435.0001 8.1297127 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5196.2769717969349585 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 -8.3639424049999515631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 7.4265206740537381691 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 7.4265206740537381691 z final -5.9741890160463366755 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 7.4265206740537381691 z final -5.9741890160463366755 5.9741890160463366755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 7.4265206740537381691 z final -5.9741890160463366755 5.9741890160463366755 xy final -0.00026363785249603957769 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 7.4265206740537381691 z final -5.9741890160463366755 5.9741890160463366755 xy final -0.00026363785249603957769 xz final -0.35286863579738098062 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3639424049999515631 8.3639424049999515631 y final -7.4265206740537381691 7.4265206740537381691 z final -5.9741890160463366755 5.9741890160463366755 xy final -0.00026363785249603957769 xz final -0.35286863579738098062 yz final -0.00014985508818352404861 remap Changing box ... triclinic box = (-8.3639424 -7.4246603 -5.9726925) to (8.3639424 7.4246603 5.9726925) with tilt (-0.00026357181 -0.35278024 -0.00014981755) triclinic box = (-8.3639424 -7.4265207 -5.9726925) to (8.3639424 7.4265207 5.9726925) with tilt (-0.00026357181 -0.35278024 -0.00014981755) triclinic box = (-8.3639424 -7.4265207 -5.974189) to (8.3639424 7.4265207 5.974189) with tilt (-0.00026357181 -0.35278024 -0.00014981755) triclinic box = (-8.3639424 -7.4265207 -5.974189) to (8.3639424 7.4265207 5.974189) with tilt (-0.00026363785 -0.35278024 -0.00014981755) triclinic box = (-8.3639424 -7.4265207 -5.974189) to (8.3639424 7.4265207 5.974189) with tilt (-0.00026363785 -0.35286864 -0.00014981755) triclinic box = (-8.3639424 -7.4265207 -5.974189) to (8.3639424 7.4265207 5.974189) with tilt (-0.00026363785 -0.35286864 -0.00014985509) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211031 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020317884 estimated relative force accuracy = 6.1186705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.045348891 -3.8232964 2372.5132 6671.0865 4486.6529 11.585174 -3481.0063 8.2398555 -88.167311 2341.4885 6583.8505 4427.9821 11.433677 -3435.4861 8.1321051 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91332 ave 91332 max 91332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91332 Ave neighs/atom = 422.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4451.1070083478171 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 -8.3660375809531064561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 7.4283810249239916601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 7.4283810249239916601 z final -5.9756855563810171716 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 7.4283810249239916601 z final -5.9756855563810171716 5.9756855563810171716 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 7.4283810249239916601 z final -5.9756855563810171716 5.9756855563810171716 xy final -0.00026370389404225597811 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 7.4283810249239916601 z final -5.9756855563810171716 5.9756855563810171716 xy final -0.00026370389404225597811 xz final -0.35295702974422399345 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3660375809531064561 8.3660375809531064561 y final -7.4283810249239916601 7.4283810249239916601 z final -5.9756855563810171716 5.9756855563810171716 xy final -0.00026370389404225597811 xz final -0.35295702974422399345 yz final -0.00014989262703326943068 remap Changing box ... triclinic box = (-8.3660376 -7.4265207 -5.974189) to (8.3660376 7.4265207 5.974189) with tilt (-0.00026363785 -0.35286864 -0.00014985509) triclinic box = (-8.3660376 -7.428381 -5.974189) to (8.3660376 7.428381 5.974189) with tilt (-0.00026363785 -0.35286864 -0.00014985509) triclinic box = (-8.3660376 -7.428381 -5.9756856) to (8.3660376 7.428381 5.9756856) with tilt (-0.00026363785 -0.35286864 -0.00014985509) triclinic box = (-8.3660376 -7.428381 -5.9756856) to (8.3660376 7.428381 5.9756856) with tilt (-0.00026370389 -0.35286864 -0.00014985509) triclinic box = (-8.3660376 -7.428381 -5.9756856) to (8.3660376 7.428381 5.9756856) with tilt (-0.00026370389 -0.35295703 -0.00014985509) triclinic box = (-8.3660376 -7.428381 -5.9756856) to (8.3660376 7.428381 5.9756856) with tilt (-0.00026370389 -0.35295703 -0.00014989263) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209803 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020331682 estimated relative force accuracy = 6.1228256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.039712558 -3.8233195 1618.7136 5918.2679 3732.6564 11.586435 -3480.9185 8.242537 -88.167843 1597.5462 5840.8763 3683.8455 11.434922 -3435.3995 8.1347515 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3707.4226443110419495 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 -8.3681327569062649019 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 7.4302413757942460393 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 7.4302413757942460393 z final -5.977182096715698556 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 7.4302413757942460393 z final -5.977182096715698556 5.977182096715698556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 7.4302413757942460393 z final -5.977182096715698556 5.977182096715698556 xy final -0.00026376993558847248696 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 7.4302413757942460393 z final -5.977182096715698556 5.977182096715698556 xy final -0.00026376993558847248696 xz final -0.35304542369106706179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3681327569062649019 8.3681327569062649019 y final -7.4302413757942460393 7.4302413757942460393 z final -5.977182096715698556 5.977182096715698556 xy final -0.00026376993558847248696 xz final -0.35304542369106706179 yz final -0.00014993016588301481275 remap Changing box ... triclinic box = (-8.3681328 -7.428381 -5.9756856) to (8.3681328 7.428381 5.9756856) with tilt (-0.00026370389 -0.35295703 -0.00014989263) triclinic box = (-8.3681328 -7.4302414 -5.9756856) to (8.3681328 7.4302414 5.9756856) with tilt (-0.00026370389 -0.35295703 -0.00014989263) triclinic box = (-8.3681328 -7.4302414 -5.9771821) to (8.3681328 7.4302414 5.9771821) with tilt (-0.00026370389 -0.35295703 -0.00014989263) triclinic box = (-8.3681328 -7.4302414 -5.9771821) to (8.3681328 7.4302414 5.9771821) with tilt (-0.00026376994 -0.35295703 -0.00014989263) triclinic box = (-8.3681328 -7.4302414 -5.9771821) to (8.3681328 7.4302414 5.9771821) with tilt (-0.00026376994 -0.35304542 -0.00014989263) triclinic box = (-8.3681328 -7.4302414 -5.9771821) to (8.3681328 7.4302414 5.9771821) with tilt (-0.00026376994 -0.35304542 -0.00014993017) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208575 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020345487 estimated relative force accuracy = 6.1269831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.034076519 -3.8233414 864.6485 5165.1728 2978.9302 11.592393 -3481.4349 8.2451285 -88.168347 853.34172 5097.6292 2939.9755 11.440802 -3435.9091 8.1373091 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 434.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2963.6488286522699127 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 -8.3702279328594197949 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 7.4321017266645004185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 7.4321017266645004185 z final -5.9786786370503799404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 7.4321017266645004185 z final -5.9786786370503799404 5.9786786370503799404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 7.4321017266645004185 z final -5.9786786370503799404 5.9786786370503799404 xy final -0.00026383597713468888738 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 7.4321017266645004185 z final -5.9786786370503799404 5.9786786370503799404 xy final -0.00026383597713468888738 xz final -0.35313381763791013013 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3702279328594197949 8.3702279328594197949 y final -7.4321017266645004185 7.4321017266645004185 z final -5.9786786370503799404 5.9786786370503799404 xy final -0.00026383597713468888738 xz final -0.35313381763791013013 yz final -0.00014996770473276016772 remap Changing box ... triclinic box = (-8.3702279 -7.4302414 -5.9771821) to (8.3702279 7.4302414 5.9771821) with tilt (-0.00026376994 -0.35304542 -0.00014993017) triclinic box = (-8.3702279 -7.4321017 -5.9771821) to (8.3702279 7.4321017 5.9771821) with tilt (-0.00026376994 -0.35304542 -0.00014993017) triclinic box = (-8.3702279 -7.4321017 -5.9786786) to (8.3702279 7.4321017 5.9786786) with tilt (-0.00026376994 -0.35304542 -0.00014993017) triclinic box = (-8.3702279 -7.4321017 -5.9786786) to (8.3702279 7.4321017 5.9786786) with tilt (-0.00026383598 -0.35304542 -0.00014993017) triclinic box = (-8.3702279 -7.4321017 -5.9786786) to (8.3702279 7.4321017 5.9786786) with tilt (-0.00026383598 -0.35313382 -0.00014993017) triclinic box = (-8.3702279 -7.4321017 -5.9786786) to (8.3702279 7.4321017 5.9786786) with tilt (-0.00026383598 -0.35313382 -0.0001499677) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207348 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020359301 estimated relative force accuracy = 6.1311431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.028439162 -3.8233572 111.57547 4413.0618 2226.0678 11.593564 -3481.8322 8.2476743 -88.168712 110.11643 4355.3534 2196.9581 11.441958 -3436.3012 8.1398216 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91260 ave 91260 max 91260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91260 Ave neighs/atom = 422.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2220.8093153438194349 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 -8.3723231088125764643 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 7.4339620775347539094 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 7.4339620775347539094 z final -5.9801751773850604366 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 7.4339620775347539094 z final -5.9801751773850604366 5.9801751773850604366 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 7.4339620775347539094 z final -5.9801751773850604366 5.9801751773850604366 xy final -0.00026390201868090534202 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 7.4339620775347539094 z final -5.9801751773850604366 5.9801751773850604366 xy final -0.00026390201868090534202 xz final -0.35322221158475314295 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3723231088125764643 8.3723231088125764643 y final -7.4339620775347539094 7.4339620775347539094 z final -5.9801751773850604366 5.9801751773850604366 xy final -0.00026390201868090534202 xz final -0.35322221158475314295 yz final -0.00015000524358250554979 remap Changing box ... triclinic box = (-8.3723231 -7.4321017 -5.9786786) to (8.3723231 7.4321017 5.9786786) with tilt (-0.00026383598 -0.35313382 -0.0001499677) triclinic box = (-8.3723231 -7.4339621 -5.9786786) to (8.3723231 7.4339621 5.9786786) with tilt (-0.00026383598 -0.35313382 -0.0001499677) triclinic box = (-8.3723231 -7.4339621 -5.9801752) to (8.3723231 7.4339621 5.9801752) with tilt (-0.00026383598 -0.35313382 -0.0001499677) triclinic box = (-8.3723231 -7.4339621 -5.9801752) to (8.3723231 7.4339621 5.9801752) with tilt (-0.00026390202 -0.35313382 -0.0001499677) triclinic box = (-8.3723231 -7.4339621 -5.9801752) to (8.3723231 7.4339621 5.9801752) with tilt (-0.00026390202 -0.35322221 -0.0001499677) triclinic box = (-8.3723231 -7.4339621 -5.9801752) to (8.3723231 7.4339621 5.9801752) with tilt (-0.00026390202 -0.35322221 -0.00015000524) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920612 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020373123 estimated relative force accuracy = 6.1353056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.02280185 -3.8233697 -640.95062 3661.3771 1473.8069 11.598002 -3482.354 8.2492185 -88.169 -632.56908 3613.4983 1454.5343 11.446338 -3436.8161 8.1413456 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1478.4878423991633554 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 -8.3744182847657313573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 7.4358224284050074004 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 7.4358224284050074004 z final -5.9816717177197409328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 7.4358224284050074004 z final -5.9816717177197409328 5.9816717177197409328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 7.4358224284050074004 z final -5.9816717177197409328 5.9816717177197409328 xy final -0.00026396806022712179665 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 7.4358224284050074004 z final -5.9816717177197409328 5.9816717177197409328 xy final -0.00026396806022712179665 xz final -0.35331060553159615578 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3744182847657313573 8.3744182847657313573 y final -7.4358224284050074004 7.4358224284050074004 z final -5.9816717177197409328 5.9816717177197409328 xy final -0.00026396806022712179665 xz final -0.35331060553159615578 yz final -0.00015004278243225090475 remap Changing box ... triclinic box = (-8.3744183 -7.4339621 -5.9801752) to (8.3744183 7.4339621 5.9801752) with tilt (-0.00026390202 -0.35322221 -0.00015000524) triclinic box = (-8.3744183 -7.4358224 -5.9801752) to (8.3744183 7.4358224 5.9801752) with tilt (-0.00026390202 -0.35322221 -0.00015000524) triclinic box = (-8.3744183 -7.4358224 -5.9816717) to (8.3744183 7.4358224 5.9816717) with tilt (-0.00026390202 -0.35322221 -0.00015000524) triclinic box = (-8.3744183 -7.4358224 -5.9816717) to (8.3744183 7.4358224 5.9816717) with tilt (-0.00026396806 -0.35322221 -0.00015000524) triclinic box = (-8.3744183 -7.4358224 -5.9816717) to (8.3744183 7.4358224 5.9816717) with tilt (-0.00026396806 -0.35331061 -0.00015000524) triclinic box = (-8.3744183 -7.4358224 -5.9816717) to (8.3744183 7.4358224 5.9816717) with tilt (-0.00026396806 -0.35331061 -0.00015004278) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204892 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020386954 estimated relative force accuracy = 6.1394705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.017165144 -3.823365 -1391.5302 2914.5063 723.01183 11.601445 -3481.9994 8.2513319 -88.168892 -1373.3336 2876.3941 713.5572 11.449736 -3436.4662 8.1434314 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 738.87258349933915724 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 -8.376513460718889803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final -0.00026403410177333825129 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final -0.00026403410177333825129 xz final -0.35339899947843922412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final -0.00026403410177333825129 xz final -0.35339899947843922412 yz final -0.00015008032128199628682 remap Changing box ... triclinic box = (-8.3765135 -7.4358224 -5.9816717) to (8.3765135 7.4358224 5.9816717) with tilt (-0.00026396806 -0.35331061 -0.00015004278) triclinic box = (-8.3765135 -7.4376828 -5.9816717) to (8.3765135 7.4376828 5.9816717) with tilt (-0.00026396806 -0.35331061 -0.00015004278) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.00026396806 -0.35331061 -0.00015004278) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.0002640341 -0.35331061 -0.00015004278) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.0002640341 -0.353399 -0.00015004278) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.0002640341 -0.353399 -0.00015008032) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203664 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020400792 estimated relative force accuracy = 6.1436379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.011527259 -3.8233673 -2142.5452 2164.5482 -27.711054 11.603937 -3482.5161 8.2541956 -88.168945 -2114.5277 2136.243 -27.348684 11.452195 -3436.9761 8.1462577 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1.8777790566909873249 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 -8.3786086366720446961 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 7.4395431301455161588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 7.4395431301455161588 z final -5.9846647983891037015 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 7.4395431301455161588 z final -5.9846647983891037015 5.9846647983891037015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 7.4395431301455161588 z final -5.9846647983891037015 5.9846647983891037015 xy final -0.00026410014331955465171 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 7.4395431301455161588 z final -5.9846647983891037015 5.9846647983891037015 xy final -0.00026410014331955465171 xz final -0.35348739342528223695 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3786086366720446961 8.3786086366720446961 y final -7.4395431301455161588 7.4395431301455161588 z final -5.9846647983891037015 5.9846647983891037015 xy final -0.00026410014331955465171 xz final -0.35348739342528223695 yz final -0.00015011786013174166889 remap Changing box ... triclinic box = (-8.3786086 -7.4376828 -5.9831683) to (8.3786086 7.4376828 5.9831683) with tilt (-0.0002640341 -0.353399 -0.00015008032) triclinic box = (-8.3786086 -7.4395431 -5.9831683) to (8.3786086 7.4395431 5.9831683) with tilt (-0.0002640341 -0.353399 -0.00015008032) triclinic box = (-8.3786086 -7.4395431 -5.9846648) to (8.3786086 7.4395431 5.9846648) with tilt (-0.0002640341 -0.353399 -0.00015008032) triclinic box = (-8.3786086 -7.4395431 -5.9846648) to (8.3786086 7.4395431 5.9846648) with tilt (-0.00026410014 -0.353399 -0.00015008032) triclinic box = (-8.3786086 -7.4395431 -5.9846648) to (8.3786086 7.4395431 5.9846648) with tilt (-0.00026410014 -0.35348739 -0.00015008032) triclinic box = (-8.3786086 -7.4395431 -5.9846648) to (8.3786086 7.4395431 5.9846648) with tilt (-0.00026410014 -0.35348739 -0.00015011786) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202437 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020414639 estimated relative force accuracy = 6.1478078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.0058893379 -3.823363 -2892.3013 1415.7131 -777.34326 11.208926 -3482.7769 7.9642521 -88.168845 -2854.4794 1397.2002 -767.17815 11.06235 -3437.2336 7.8601057 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 7.4414034810157696498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 7.4414034810157696498 z final -5.9861613387237841977 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 7.4414034810157696498 z final -5.9861613387237841977 5.9861613387237841977 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 7.4414034810157696498 z final -5.9861613387237841977 5.9861613387237841977 xy final -0.00026416618486577110635 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 7.4414034810157696498 z final -5.9861613387237841977 5.9861613387237841977 xy final -0.00026416618486577110635 xz final -0.35357578737212524977 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3807038126252013654 8.3807038126252013654 y final -7.4414034810157696498 7.4414034810157696498 z final -5.9861613387237841977 5.9861613387237841977 xy final -0.00026416618486577110635 xz final -0.35357578737212524977 yz final -0.00015015539898148702385 remap Changing box ... triclinic box = (-8.3807038 -7.4395431 -5.9846648) to (8.3807038 7.4395431 5.9846648) with tilt (-0.00026410014 -0.35348739 -0.00015011786) triclinic box = (-8.3807038 -7.4414035 -5.9846648) to (8.3807038 7.4414035 5.9846648) with tilt (-0.00026410014 -0.35348739 -0.00015011786) triclinic box = (-8.3807038 -7.4414035 -5.9861613) to (8.3807038 7.4414035 5.9861613) with tilt (-0.00026410014 -0.35348739 -0.00015011786) triclinic box = (-8.3807038 -7.4414035 -5.9861613) to (8.3807038 7.4414035 5.9861613) with tilt (-0.00026416618 -0.35348739 -0.00015011786) triclinic box = (-8.3807038 -7.4414035 -5.9861613) to (8.3807038 7.4414035 5.9861613) with tilt (-0.00026416618 -0.35357579 -0.00015011786) triclinic box = (-8.3807038 -7.4414035 -5.9861613) to (8.3807038 7.4414035 5.9861613) with tilt (-0.00026416618 -0.35357579 -0.0001501554) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201209 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020428494 estimated relative force accuracy = 6.1519802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.00079280312 -3.823354 -3641.4597 667.8003 -1525.9368 11.583958 -3482.9761 8.1477576 -88.168638 -3593.8414 659.06766 -1505.9826 11.432478 -3437.4302 8.0412115 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 7.443263831886024029 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 7.443263831886024029 z final -5.987657879058465582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 7.443263831886024029 z final -5.987657879058465582 5.987657879058465582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 7.443263831886024029 z final -5.987657879058465582 5.987657879058465582 xy final -0.00026423222641198756099 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 7.443263831886024029 z final -5.987657879058465582 5.987657879058465582 xy final -0.00026423222641198756099 xz final -0.35366418131896831811 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3827989885783580348 8.3827989885783580348 y final -7.443263831886024029 7.443263831886024029 z final -5.987657879058465582 5.987657879058465582 xy final -0.00026423222641198756099 xz final -0.35366418131896831811 yz final -0.00015019293783123240592 remap Changing box ... triclinic box = (-8.382799 -7.4414035 -5.9861613) to (8.382799 7.4414035 5.9861613) with tilt (-0.00026416618 -0.35357579 -0.0001501554) triclinic box = (-8.382799 -7.4432638 -5.9861613) to (8.382799 7.4432638 5.9861613) with tilt (-0.00026416618 -0.35357579 -0.0001501554) triclinic box = (-8.382799 -7.4432638 -5.9876579) to (8.382799 7.4432638 5.9876579) with tilt (-0.00026416618 -0.35357579 -0.0001501554) triclinic box = (-8.382799 -7.4432638 -5.9876579) to (8.382799 7.4432638 5.9876579) with tilt (-0.00026423223 -0.35357579 -0.0001501554) triclinic box = (-8.382799 -7.4432638 -5.9876579) to (8.382799 7.4432638 5.9876579) with tilt (-0.00026423223 -0.35366418 -0.0001501554) triclinic box = (-8.382799 -7.4432638 -5.9876579) to (8.382799 7.4432638 5.9876579) with tilt (-0.00026423223 -0.35366418 -0.00015019294) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199982 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020442357 estimated relative force accuracy = 6.1561551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.0053884521 -3.8233392 -4389.1744 -79.657865 -2273.8498 11.6154 -3483.4209 8.2619343 -88.168297 -4331.7784 -78.616201 -2244.1152 11.463508 -3437.8691 8.1538952 Loop time of 4.1e-07 on 1 procs for 0 steps with 216 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90414 ave 90414 max 90414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90414 Ave neighs/atom = 418.58333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 7.44512418275627752 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 7.44512418275627752 z final -5.9891544193931460782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 7.44512418275627752 z final -5.9891544193931460782 5.9891544193931460782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 7.44512418275627752 z final -5.9891544193931460782 5.9891544193931460782 xy final -0.00026429826795820396141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 7.44512418275627752 z final -5.9891544193931460782 5.9891544193931460782 xy final -0.00026429826795820396141 xz final -0.35375257526581127543 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3848941645315129279 8.3848941645315129279 y final -7.44512418275627752 7.44512418275627752 z final -5.9891544193931460782 5.9891544193931460782 xy final -0.00026429826795820396141 xz final -0.35375257526581127543 yz final -0.00015023047668097776089 remap Changing box ... triclinic box = (-8.3848942 -7.4432638 -5.9876579) to (8.3848942 7.4432638 5.9876579) with tilt (-0.00026423223 -0.35366418 -0.00015019294) triclinic box = (-8.3848942 -7.4451242 -5.9876579) to (8.3848942 7.4451242 5.9876579) with tilt (-0.00026423223 -0.35366418 -0.00015019294) triclinic box = (-8.3848942 -7.4451242 -5.9891544) to (8.3848942 7.4451242 5.9891544) with tilt (-0.00026423223 -0.35366418 -0.00015019294) triclinic box = (-8.3848942 -7.4451242 -5.9891544) to (8.3848942 7.4451242 5.9891544) with tilt (-0.00026429827 -0.35366418 -0.00015019294) triclinic box = (-8.3848942 -7.4451242 -5.9891544) to (8.3848942 7.4451242 5.9891544) with tilt (-0.00026429827 -0.35375258 -0.00015019294) triclinic box = (-8.3848942 -7.4451242 -5.9891544) to (8.3848942 7.4451242 5.9891544) with tilt (-0.00026429827 -0.35375258 -0.00015023048) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198755 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020456228 estimated relative force accuracy = 6.1603324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.011028423 -3.8233224 -5137.2279 -826.71127 -3021.5934 11.618402 -3483.9677 8.264382 -88.16791 -5070.0498 -815.90059 -2982.0808 11.466471 -3438.4088 8.1563109 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 7.4469845336265318991 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 7.4469845336265318991 z final -5.9906509597278274626 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 7.4469845336265318991 z final -5.9906509597278274626 5.9906509597278274626 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 7.4469845336265318991 z final -5.9906509597278274626 5.9906509597278274626 xy final -0.00026436430950442041605 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 7.4469845336265318991 z final -5.9906509597278274626 5.9906509597278274626 xy final -0.00026436430950442041605 xz final -0.35384096921265434377 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3869893404846713736 8.3869893404846713736 y final -7.4469845336265318991 7.4469845336265318991 z final -5.9906509597278274626 5.9906509597278274626 xy final -0.00026436430950442041605 xz final -0.35384096921265434377 yz final -0.00015026801553072314296 remap Changing box ... triclinic box = (-8.3869893 -7.4451242 -5.9891544) to (8.3869893 7.4451242 5.9891544) with tilt (-0.00026429827 -0.35375258 -0.00015023048) triclinic box = (-8.3869893 -7.4469845 -5.9891544) to (8.3869893 7.4469845 5.9891544) with tilt (-0.00026429827 -0.35375258 -0.00015023048) triclinic box = (-8.3869893 -7.4469845 -5.990651) to (8.3869893 7.4469845 5.990651) with tilt (-0.00026429827 -0.35375258 -0.00015023048) triclinic box = (-8.3869893 -7.4469845 -5.990651) to (8.3869893 7.4469845 5.990651) with tilt (-0.00026436431 -0.35375258 -0.00015023048) triclinic box = (-8.3869893 -7.4469845 -5.990651) to (8.3869893 7.4469845 5.990651) with tilt (-0.00026436431 -0.35384097 -0.00015023048) triclinic box = (-8.3869893 -7.4469845 -5.990651) to (8.3869893 7.4469845 5.990651) with tilt (-0.00026436431 -0.35384097 -0.00015026802) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197527 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020470108 estimated relative force accuracy = 6.1645122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.016663838 -3.8232955 -5882.9655 -1572.4803 -3766.3695 11.622416 -3485.3476 8.265897 -88.16729 -5806.0355 -1551.9174 -3717.1177 11.470432 -3439.7707 8.157806 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 7.4488448844967845019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 7.4488448844967845019 z final -5.9921475000625070706 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 7.4488448844967845019 z final -5.9921475000625070706 5.9921475000625070706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 7.4488448844967845019 z final -5.9921475000625070706 5.9921475000625070706 xy final -0.00026443035105063687068 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 7.4488448844967845019 z final -5.9921475000625070706 5.9921475000625070706 xy final -0.00026443035105063687068 xz final -0.35392936315949735659 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3890845164378262666 8.3890845164378262666 y final -7.4488448844967845019 7.4488448844967845019 z final -5.9921475000625070706 5.9921475000625070706 xy final -0.00026443035105063687068 xz final -0.35392936315949735659 yz final -0.00015030555438046849792 remap Changing box ... triclinic box = (-8.3890845 -7.4469845 -5.990651) to (8.3890845 7.4469845 5.990651) with tilt (-0.00026436431 -0.35384097 -0.00015026802) triclinic box = (-8.3890845 -7.4488449 -5.990651) to (8.3890845 7.4488449 5.990651) with tilt (-0.00026436431 -0.35384097 -0.00015026802) triclinic box = (-8.3890845 -7.4488449 -5.9921475) to (8.3890845 7.4488449 5.9921475) with tilt (-0.00026436431 -0.35384097 -0.00015026802) triclinic box = (-8.3890845 -7.4488449 -5.9921475) to (8.3890845 7.4488449 5.9921475) with tilt (-0.00026443035 -0.35384097 -0.00015026802) triclinic box = (-8.3890845 -7.4488449 -5.9921475) to (8.3890845 7.4488449 5.9921475) with tilt (-0.00026443035 -0.35392936 -0.00015026802) triclinic box = (-8.3890845 -7.4488449 -5.9921475) to (8.3890845 7.4488449 5.9921475) with tilt (-0.00026443035 -0.35392936 -0.00015030555) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291963 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020483996 estimated relative force accuracy = 6.1686945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.022304752 -3.8232681 -6629.3349 -2317.9896 -4512.4439 11.625039 -3486.0337 8.2700074 -88.166659 -6542.6448 -2287.6779 -4453.4359 11.473021 -3440.4478 8.1618627 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 7.4507052353670388811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 7.4507052353670388811 z final -5.993644040397188455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 7.4507052353670388811 z final -5.993644040397188455 5.993644040397188455 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 7.4507052353670388811 z final -5.993644040397188455 5.993644040397188455 xy final -0.00026449639259685332532 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 7.4507052353670388811 z final -5.993644040397188455 5.993644040397188455 xy final -0.00026449639259685332532 xz final -0.35401775710634036942 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.391179692390982936 8.391179692390982936 y final -7.4507052353670388811 7.4507052353670388811 z final -5.993644040397188455 5.993644040397188455 xy final -0.00026449639259685332532 xz final -0.35401775710634036942 yz final -0.00015034309323021387999 remap Changing box ... triclinic box = (-8.3911797 -7.4488449 -5.9921475) to (8.3911797 7.4488449 5.9921475) with tilt (-0.00026443035 -0.35392936 -0.00015030555) triclinic box = (-8.3911797 -7.4507052 -5.9921475) to (8.3911797 7.4507052 5.9921475) with tilt (-0.00026443035 -0.35392936 -0.00015030555) triclinic box = (-8.3911797 -7.4507052 -5.993644) to (8.3911797 7.4507052 5.993644) with tilt (-0.00026443035 -0.35392936 -0.00015030555) triclinic box = (-8.3911797 -7.4507052 -5.993644) to (8.3911797 7.4507052 5.993644) with tilt (-0.00026449639 -0.35392936 -0.00015030555) triclinic box = (-8.3911797 -7.4507052 -5.993644) to (8.3911797 7.4507052 5.993644) with tilt (-0.00026449639 -0.35401776 -0.00015030555) triclinic box = (-8.3911797 -7.4507052 -5.993644) to (8.3911797 7.4507052 5.993644) with tilt (-0.00026449639 -0.35401776 -0.00015034309) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195073 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020497892 estimated relative force accuracy = 6.1728792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.027945645 -3.8232369 -7375.1303 -3062.7853 -5257.9706 11.626879 -3486.5205 8.2709854 -88.165938 -7278.6877 -3022.734 -5189.2135 11.474837 -3440.9282 8.1628279 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 7.4525655862372941485 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 7.4525655862372941485 z final -5.9951405807318698393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 7.4525655862372941485 z final -5.9951405807318698393 5.9951405807318698393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 7.4525655862372941485 z final -5.9951405807318698393 5.9951405807318698393 xy final -0.00026456243414306977995 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 7.4525655862372941485 z final -5.9951405807318698393 5.9951405807318698393 xy final -0.00026456243414306977995 xz final -0.35410615105318343776 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3932748683441396054 8.3932748683441396054 y final -7.4525655862372941485 7.4525655862372941485 z final -5.9951405807318698393 5.9951405807318698393 xy final -0.00026456243414306977995 xz final -0.35410615105318343776 yz final -0.00015038063207995926206 remap Changing box ... triclinic box = (-8.3932749 -7.4507052 -5.993644) to (8.3932749 7.4507052 5.993644) with tilt (-0.00026449639 -0.35401776 -0.00015034309) triclinic box = (-8.3932749 -7.4525656 -5.993644) to (8.3932749 7.4525656 5.993644) with tilt (-0.00026449639 -0.35401776 -0.00015034309) triclinic box = (-8.3932749 -7.4525656 -5.9951406) to (8.3932749 7.4525656 5.9951406) with tilt (-0.00026449639 -0.35401776 -0.00015034309) triclinic box = (-8.3932749 -7.4525656 -5.9951406) to (8.3932749 7.4525656 5.9951406) with tilt (-0.00026456243 -0.35401776 -0.00015034309) triclinic box = (-8.3932749 -7.4525656 -5.9951406) to (8.3932749 7.4525656 5.9951406) with tilt (-0.00026456243 -0.35410615 -0.00015034309) triclinic box = (-8.3932749 -7.4525656 -5.9951406) to (8.3932749 7.4525656 5.9951406) with tilt (-0.00026456243 -0.35410615 -0.00015038063) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28816304 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028298843 estimated relative force accuracy = 8.5221124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.033619146 -3.8232007 -8120.5892 -3807.2896 -6002.7601 11.634767 -3487.5502 8.2770349 -88.165103 -8014.3984 -3757.5027 -5924.2636 11.482622 -3441.9444 8.1687983 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 7.4544259371075467513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 7.4544259371075467513 z final -5.9966371210665503355 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 7.4544259371075467513 z final -5.9966371210665503355 5.9966371210665503355 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 7.4544259371075467513 z final -5.9966371210665503355 5.9966371210665503355 xy final -0.00026462847568928618038 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 7.4544259371075467513 z final -5.9966371210665503355 5.9966371210665503355 xy final -0.00026462847568928618038 xz final -0.35419454500002645059 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3953700442972944984 8.3953700442972944984 y final -7.4544259371075467513 7.4544259371075467513 z final -5.9966371210665503355 5.9966371210665503355 xy final -0.00026462847568928618038 xz final -0.35419454500002645059 yz final -0.00015041817092970461702 remap Changing box ... triclinic box = (-8.39537 -7.4525656 -5.9951406) to (8.39537 7.4525656 5.9951406) with tilt (-0.00026456243 -0.35410615 -0.00015038063) triclinic box = (-8.39537 -7.4544259 -5.9951406) to (8.39537 7.4544259 5.9951406) with tilt (-0.00026456243 -0.35410615 -0.00015038063) triclinic box = (-8.39537 -7.4544259 -5.9966371) to (8.39537 7.4544259 5.9966371) with tilt (-0.00026456243 -0.35410615 -0.00015038063) triclinic box = (-8.39537 -7.4544259 -5.9966371) to (8.39537 7.4544259 5.9966371) with tilt (-0.00026462848 -0.35410615 -0.00015038063) triclinic box = (-8.39537 -7.4544259 -5.9966371) to (8.39537 7.4544259 5.9966371) with tilt (-0.00026462848 -0.35419455 -0.00015038063) triclinic box = (-8.39537 -7.4544259 -5.9966371) to (8.39537 7.4544259 5.9966371) with tilt (-0.00026462848 -0.35419455 -0.00015041817) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192619 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020525709 estimated relative force accuracy = 6.1812562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.039227997 -3.8231584 -8864.3537 -4550.1614 -6746.3516 11.635837 -3487.9046 8.2761167 -88.164128 -8748.437 -4490.6601 -6658.1314 11.483678 -3442.2942 8.1678921 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 7.4562862879778011305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 7.4562862879778011305 z final -5.9981336614012317199 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 7.4562862879778011305 z final -5.9981336614012317199 5.9981336614012317199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 7.4562862879778011305 z final -5.9981336614012317199 5.9981336614012317199 xy final -0.00026469451723550263501 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 7.4562862879778011305 z final -5.9981336614012317199 5.9981336614012317199 xy final -0.00026469451723550263501 xz final -0.35428293894686951893 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3974652202504511678 8.3974652202504511678 y final -7.4562862879778011305 7.4562862879778011305 z final -5.9981336614012317199 5.9981336614012317199 xy final -0.00026469451723550263501 xz final -0.35428293894686951893 yz final -0.00015045570977944999909 remap Changing box ... triclinic box = (-8.3974652 -7.4544259 -5.9966371) to (8.3974652 7.4544259 5.9966371) with tilt (-0.00026462848 -0.35419455 -0.00015041817) triclinic box = (-8.3974652 -7.4562863 -5.9966371) to (8.3974652 7.4562863 5.9966371) with tilt (-0.00026462848 -0.35419455 -0.00015041817) triclinic box = (-8.3974652 -7.4562863 -5.9981337) to (8.3974652 7.4562863 5.9981337) with tilt (-0.00026462848 -0.35419455 -0.00015041817) triclinic box = (-8.3974652 -7.4562863 -5.9981337) to (8.3974652 7.4562863 5.9981337) with tilt (-0.00026469452 -0.35419455 -0.00015041817) triclinic box = (-8.3974652 -7.4562863 -5.9981337) to (8.3974652 7.4562863 5.9981337) with tilt (-0.00026469452 -0.35428294 -0.00015041817) triclinic box = (-8.3974652 -7.4562863 -5.9981337) to (8.3974652 7.4562863 5.9981337) with tilt (-0.00026469452 -0.35428294 -0.00015045571) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191392 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020539629 estimated relative force accuracy = 6.1854484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.044869862 -3.8231004 -9605.3206 -5292.6557 -7486.4079 11.639584 -3489.396 8.2794432 -88.162791 -9479.7144 -5223.445 -7388.5101 11.487376 -3443.7661 8.1711751 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 7.4581466388480555096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 7.4581466388480555096 z final -5.9996302017359131042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 7.4581466388480555096 z final -5.9996302017359131042 5.9996302017359131042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 7.4581466388480555096 z final -5.9996302017359131042 5.9996302017359131042 xy final -0.00026476055878171908965 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 7.4581466388480555096 z final -5.9996302017359131042 5.9996302017359131042 xy final -0.00026476055878171908965 xz final -0.35437133289371258726 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3995603962036096135 8.3995603962036096135 y final -7.4581466388480555096 7.4581466388480555096 z final -5.9996302017359131042 5.9996302017359131042 xy final -0.00026476055878171908965 xz final -0.35437133289371258726 yz final -0.00015049324862919538116 remap Changing box ... triclinic box = (-8.3995604 -7.4562863 -5.9981337) to (8.3995604 7.4562863 5.9981337) with tilt (-0.00026469452 -0.35428294 -0.00015045571) triclinic box = (-8.3995604 -7.4581466 -5.9981337) to (8.3995604 7.4581466 5.9981337) with tilt (-0.00026469452 -0.35428294 -0.00015045571) triclinic box = (-8.3995604 -7.4581466 -5.9996302) to (8.3995604 7.4581466 5.9996302) with tilt (-0.00026469452 -0.35428294 -0.00015045571) triclinic box = (-8.3995604 -7.4581466 -5.9996302) to (8.3995604 7.4581466 5.9996302) with tilt (-0.00026476056 -0.35428294 -0.00015045571) triclinic box = (-8.3995604 -7.4581466 -5.9996302) to (8.3995604 7.4581466 5.9996302) with tilt (-0.00026476056 -0.35437133 -0.00015045571) triclinic box = (-8.3995604 -7.4581466 -5.9996302) to (8.3995604 7.4581466 5.9996302) with tilt (-0.00026476056 -0.35437133 -0.00015049325) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28812369 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028359548 estimated relative force accuracy = 8.5403937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.050544959 -3.8230504 -10349.086 -6034.9542 -8229.6803 11.643676 -3490.1842 8.2821889 -88.161636 -10213.753 -5956.0368 -8122.0629 11.491415 -3444.544 8.173885 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 7.4600069897183090006 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 7.4600069897183090006 z final -6.0011267420705936004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 7.4600069897183090006 z final -6.0011267420705936004 6.0011267420705936004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 7.4600069897183090006 z final -6.0011267420705936004 6.0011267420705936004 xy final -0.00026482660032793554428 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 7.4600069897183090006 z final -6.0011267420705936004 6.0011267420705936004 xy final -0.00026482660032793554428 xz final -0.35445972684055554458 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4016555721567645065 8.4016555721567645065 y final -7.4600069897183090006 7.4600069897183090006 z final -6.0011267420705936004 6.0011267420705936004 xy final -0.00026482660032793554428 xz final -0.35445972684055554458 yz final -0.00015053078747894073613 remap Changing box ... triclinic box = (-8.4016556 -7.4581466 -5.9996302) to (8.4016556 7.4581466 5.9996302) with tilt (-0.00026476056 -0.35437133 -0.00015049325) triclinic box = (-8.4016556 -7.460007 -5.9996302) to (8.4016556 7.460007 5.9996302) with tilt (-0.00026476056 -0.35437133 -0.00015049325) triclinic box = (-8.4016556 -7.460007 -6.0011267) to (8.4016556 7.460007 6.0011267) with tilt (-0.00026476056 -0.35437133 -0.00015049325) triclinic box = (-8.4016556 -7.460007 -6.0011267) to (8.4016556 7.460007 6.0011267) with tilt (-0.0002648266 -0.35437133 -0.00015049325) triclinic box = (-8.4016556 -7.460007 -6.0011267) to (8.4016556 7.460007 6.0011267) with tilt (-0.0002648266 -0.35445973 -0.00015049325) triclinic box = (-8.4016556 -7.460007 -6.0011267) to (8.4016556 7.460007 6.0011267) with tilt (-0.0002648266 -0.35445973 -0.00015053079) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188938 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020567496 estimated relative force accuracy = 6.1938402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.056155481 -3.8229908 -11089.05 -6775.0806 -8969.918 11.646542 -3489.8161 8.2847207 -88.160262 -10944.041 -6686.4847 -8852.6208 11.494244 -3444.1807 8.1763836 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 7.4618673405885633798 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 7.4618673405885633798 z final -6.0026232824052749848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 7.4618673405885633798 z final -6.0026232824052749848 6.0026232824052749848 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 7.4618673405885633798 z final -6.0026232824052749848 6.0026232824052749848 xy final -0.00026489264187415199892 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 7.4618673405885633798 z final -6.0026232824052749848 6.0026232824052749848 xy final -0.00026489264187415199892 xz final -0.35454812078739861292 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4037507481099211759 8.4037507481099211759 y final -7.4618673405885633798 7.4618673405885633798 z final -6.0026232824052749848 6.0026232824052749848 xy final -0.00026489264187415199892 xz final -0.35454812078739861292 yz final -0.0001505683263286861182 remap Changing box ... triclinic box = (-8.4037507 -7.460007 -6.0011267) to (8.4037507 7.460007 6.0011267) with tilt (-0.0002648266 -0.35445973 -0.00015053079) triclinic box = (-8.4037507 -7.4618673 -6.0011267) to (8.4037507 7.4618673 6.0011267) with tilt (-0.0002648266 -0.35445973 -0.00015053079) triclinic box = (-8.4037507 -7.4618673 -6.0026233) to (8.4037507 7.4618673 6.0026233) with tilt (-0.0002648266 -0.35445973 -0.00015053079) triclinic box = (-8.4037507 -7.4618673 -6.0026233) to (8.4037507 7.4618673 6.0026233) with tilt (-0.00026489264 -0.35445973 -0.00015053079) triclinic box = (-8.4037507 -7.4618673 -6.0026233) to (8.4037507 7.4618673 6.0026233) with tilt (-0.00026489264 -0.35454812 -0.00015053079) triclinic box = (-8.4037507 -7.4618673 -6.0026233) to (8.4037507 7.4618673 6.0026233) with tilt (-0.00026489264 -0.35454812 -0.00015056833) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187711 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020581441 estimated relative force accuracy = 6.1980398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.061796303 -3.8229255 -11828.524 -7515.1695 -9709.4423 11.650593 -3489.0818 8.2866603 -88.158758 -11673.846 -7416.8956 -9582.4745 11.498241 -3443.456 8.1782979 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89658 ave 89658 max 89658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89658 Ave neighs/atom = 415.08333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 7.4637276914588159826 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 7.4637276914588159826 z final -6.0041198227399545928 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 7.4637276914588159826 z final -6.0041198227399545928 6.0041198227399545928 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 7.4637276914588159826 z final -6.0041198227399545928 6.0041198227399545928 xy final -0.00026495868342036839934 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 7.4637276914588159826 z final -6.0041198227399545928 6.0041198227399545928 xy final -0.00026495868342036839934 xz final -0.35463651473424157023 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4058459240630760689 8.4058459240630760689 y final -7.4637276914588159826 7.4637276914588159826 z final -6.0041198227399545928 6.0041198227399545928 xy final -0.00026495868342036839934 xz final -0.35463651473424157023 yz final -0.00015060586517843147316 remap Changing box ... triclinic box = (-8.4058459 -7.4618673 -6.0026233) to (8.4058459 7.4618673 6.0026233) with tilt (-0.00026489264 -0.35454812 -0.00015056833) triclinic box = (-8.4058459 -7.4637277 -6.0026233) to (8.4058459 7.4637277 6.0026233) with tilt (-0.00026489264 -0.35454812 -0.00015056833) triclinic box = (-8.4058459 -7.4637277 -6.0041198) to (8.4058459 7.4637277 6.0041198) with tilt (-0.00026489264 -0.35454812 -0.00015056833) triclinic box = (-8.4058459 -7.4637277 -6.0041198) to (8.4058459 7.4637277 6.0041198) with tilt (-0.00026495868 -0.35454812 -0.00015056833) triclinic box = (-8.4058459 -7.4637277 -6.0041198) to (8.4058459 7.4637277 6.0041198) with tilt (-0.00026495868 -0.35463651 -0.00015056833) triclinic box = (-8.4058459 -7.4637277 -6.0041198) to (8.4058459 7.4637277 6.0041198) with tilt (-0.00026495868 -0.35463651 -0.00015060587) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186485 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020595395 estimated relative force accuracy = 6.2022419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.067440137 -3.8228592 -12568.398 -8254.6425 -10449.612 11.654176 -3489.4021 8.2876583 -88.157229 -12404.044 -8146.6988 -10312.965 11.501777 -3443.7721 8.1792828 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 7.4655880423290703618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 7.4655880423290703618 z final -6.0056163630746359772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 7.4655880423290703618 z final -6.0056163630746359772 6.0056163630746359772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 7.4655880423290703618 z final -6.0056163630746359772 6.0056163630746359772 xy final -0.00026502472496658485398 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 7.4655880423290703618 z final -6.0056163630746359772 6.0056163630746359772 xy final -0.00026502472496658485398 xz final -0.35472490868108463857 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4079411000162327383 8.4079411000162327383 y final -7.4655880423290703618 7.4655880423290703618 z final -6.0056163630746359772 6.0056163630746359772 xy final -0.00026502472496658485398 xz final -0.35472490868108463857 yz final -0.00015064340402817685523 remap Changing box ... triclinic box = (-8.4079411 -7.4637277 -6.0041198) to (8.4079411 7.4637277 6.0041198) with tilt (-0.00026495868 -0.35463651 -0.00015060587) triclinic box = (-8.4079411 -7.465588 -6.0041198) to (8.4079411 7.465588 6.0041198) with tilt (-0.00026495868 -0.35463651 -0.00015060587) triclinic box = (-8.4079411 -7.465588 -6.0056164) to (8.4079411 7.465588 6.0056164) with tilt (-0.00026495868 -0.35463651 -0.00015060587) triclinic box = (-8.4079411 -7.465588 -6.0056164) to (8.4079411 7.465588 6.0056164) with tilt (-0.00026502472 -0.35463651 -0.00015060587) triclinic box = (-8.4079411 -7.465588 -6.0056164) to (8.4079411 7.465588 6.0056164) with tilt (-0.00026502472 -0.35472491 -0.00015060587) triclinic box = (-8.4079411 -7.465588 -6.0056164) to (8.4079411 7.465588 6.0056164) with tilt (-0.00026502472 -0.35472491 -0.0001506434) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185258 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020609357 estimated relative force accuracy = 6.2064465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.073084646 -3.8227879 -13308.276 -8993.3113 -11188.313 11.657837 -3489.9143 8.2923701 -88.155585 -13134.247 -8875.7082 -11042.007 11.505391 -3444.2776 8.183933 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 7.4674483931993256292 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 7.4674483931993256292 z final -6.0071129034093173615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 7.4674483931993256292 z final -6.0071129034093173615 6.0071129034093173615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 7.4674483931993256292 z final -6.0071129034093173615 6.0071129034093173615 xy final -0.00026509076651280130861 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 7.4674483931993256292 z final -6.0071129034093173615 6.0071129034093173615 xy final -0.00026509076651280130861 xz final -0.35481330262792770691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4100362759693894077 8.4100362759693894077 y final -7.4674483931993256292 7.4674483931993256292 z final -6.0071129034093173615 6.0071129034093173615 xy final -0.00026509076651280130861 xz final -0.35481330262792770691 yz final -0.0001506809428779222373 remap Changing box ... triclinic box = (-8.4100363 -7.465588 -6.0056164) to (8.4100363 7.465588 6.0056164) with tilt (-0.00026502472 -0.35472491 -0.0001506434) triclinic box = (-8.4100363 -7.4674484 -6.0056164) to (8.4100363 7.4674484 6.0056164) with tilt (-0.00026502472 -0.35472491 -0.0001506434) triclinic box = (-8.4100363 -7.4674484 -6.0071129) to (8.4100363 7.4674484 6.0071129) with tilt (-0.00026502472 -0.35472491 -0.0001506434) triclinic box = (-8.4100363 -7.4674484 -6.0071129) to (8.4100363 7.4674484 6.0071129) with tilt (-0.00026509077 -0.35472491 -0.0001506434) triclinic box = (-8.4100363 -7.4674484 -6.0071129) to (8.4100363 7.4674484 6.0071129) with tilt (-0.00026509077 -0.3548133 -0.0001506434) triclinic box = (-8.4100363 -7.4674484 -6.0071129) to (8.4100363 7.4674484 6.0071129) with tilt (-0.00026509077 -0.3548133 -0.00015068094) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184031 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020623327 estimated relative force accuracy = 6.2106536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.078732862 -3.8227115 -14046.596 -9731.3256 -11926.954 11.661956 -3490.8088 8.2945241 -88.153822 -13862.913 -9604.0717 -11770.988 11.509456 -3445.1604 8.1860588 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 7.469308744069578232 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 7.469308744069578232 z final -6.0086094437439978577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 7.469308744069578232 z final -6.0086094437439978577 6.0086094437439978577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 7.469308744069578232 z final -6.0086094437439978577 6.0086094437439978577 xy final -0.00026515680805901770904 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 7.469308744069578232 z final -6.0086094437439978577 6.0086094437439978577 xy final -0.00026515680805901770904 xz final -0.35490169657477066423 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4121314519225460771 8.4121314519225460771 y final -7.469308744069578232 7.469308744069578232 z final -6.0086094437439978577 6.0086094437439978577 xy final -0.00026515680805901770904 xz final -0.35490169657477066423 yz final -0.00015071848172766759227 remap Changing box ... triclinic box = (-8.4121315 -7.4674484 -6.0071129) to (8.4121315 7.4674484 6.0071129) with tilt (-0.00026509077 -0.3548133 -0.00015068094) triclinic box = (-8.4121315 -7.4693087 -6.0071129) to (8.4121315 7.4693087 6.0071129) with tilt (-0.00026509077 -0.3548133 -0.00015068094) triclinic box = (-8.4121315 -7.4693087 -6.0086094) to (8.4121315 7.4693087 6.0086094) with tilt (-0.00026509077 -0.3548133 -0.00015068094) triclinic box = (-8.4121315 -7.4693087 -6.0086094) to (8.4121315 7.4693087 6.0086094) with tilt (-0.00026515681 -0.3548133 -0.00015068094) triclinic box = (-8.4121315 -7.4693087 -6.0086094) to (8.4121315 7.4693087 6.0086094) with tilt (-0.00026515681 -0.3549017 -0.00015068094) triclinic box = (-8.4121315 -7.4693087 -6.0086094) to (8.4121315 7.4693087 6.0086094) with tilt (-0.00026515681 -0.3549017 -0.00015071848) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182805 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020637305 estimated relative force accuracy = 6.2148631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.084377729 -3.8226314 -14784.972 -10468.64 -12664.979 11.665409 -3491.4215 8.2971342 -88.151976 -14591.633 -10331.745 -12499.362 11.512864 -3445.7651 8.1886348 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 7.4711690949398326111 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 7.4711690949398326111 z final -6.0101059840786792421 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 7.4711690949398326111 z final -6.0101059840786792421 6.0101059840786792421 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 7.4711690949398326111 z final -6.0101059840786792421 6.0101059840786792421 xy final -0.00026522284960523421788 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 7.4711690949398326111 z final -6.0101059840786792421 6.0101059840786792421 xy final -0.00026522284960523421788 xz final -0.35499009052161373257 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4142266278757027465 8.4142266278757027465 y final -7.4711690949398326111 7.4711690949398326111 z final -6.0101059840786792421 6.0101059840786792421 xy final -0.00026522284960523421788 xz final -0.35499009052161373257 yz final -0.00015075602057741297433 remap Changing box ... triclinic box = (-8.4142266 -7.4693087 -6.0086094) to (8.4142266 7.4693087 6.0086094) with tilt (-0.00026515681 -0.3549017 -0.00015071848) triclinic box = (-8.4142266 -7.4711691 -6.0086094) to (8.4142266 7.4711691 6.0086094) with tilt (-0.00026515681 -0.3549017 -0.00015071848) triclinic box = (-8.4142266 -7.4711691 -6.010106) to (8.4142266 7.4711691 6.010106) with tilt (-0.00026515681 -0.3549017 -0.00015071848) triclinic box = (-8.4142266 -7.4711691 -6.010106) to (8.4142266 7.4711691 6.010106) with tilt (-0.00026522285 -0.3549017 -0.00015071848) triclinic box = (-8.4142266 -7.4711691 -6.010106) to (8.4142266 7.4711691 6.010106) with tilt (-0.00026522285 -0.35499009 -0.00015071848) triclinic box = (-8.4142266 -7.4711691 -6.010106) to (8.4142266 7.4711691 6.010106) with tilt (-0.00026522285 -0.35499009 -0.00015075602) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181579 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020651292 estimated relative force accuracy = 6.2190752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.090022172 -3.822542 -15520.988 -11203.909 -13401.306 11.665405 -3490.9896 8.2972065 -88.149914 -15318.024 -11057.398 -13226.061 11.51286 -3445.3389 8.1887062 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 7.4730294458100869903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 7.4730294458100869903 z final -6.0116025244133606265 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 7.4730294458100869903 z final -6.0116025244133606265 6.0116025244133606265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 7.4730294458100869903 z final -6.0116025244133606265 6.0116025244133606265 xy final -0.00026528889115145067252 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 7.4730294458100869903 z final -6.0116025244133606265 6.0116025244133606265 xy final -0.00026528889115145067252 xz final -0.3550784844684568009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4163218038288594158 8.4163218038288594158 y final -7.4730294458100869903 7.4730294458100869903 z final -6.0116025244133606265 6.0116025244133606265 xy final -0.00026528889115145067252 xz final -0.3550784844684568009 yz final -0.0001507935594271583564 remap Changing box ... triclinic box = (-8.4163218 -7.4711691 -6.010106) to (8.4163218 7.4711691 6.010106) with tilt (-0.00026522285 -0.35499009 -0.00015075602) triclinic box = (-8.4163218 -7.4730294 -6.010106) to (8.4163218 7.4730294 6.010106) with tilt (-0.00026522285 -0.35499009 -0.00015075602) triclinic box = (-8.4163218 -7.4730294 -6.0116025) to (8.4163218 7.4730294 6.0116025) with tilt (-0.00026522285 -0.35499009 -0.00015075602) triclinic box = (-8.4163218 -7.4730294 -6.0116025) to (8.4163218 7.4730294 6.0116025) with tilt (-0.00026528889 -0.35499009 -0.00015075602) triclinic box = (-8.4163218 -7.4730294 -6.0116025) to (8.4163218 7.4730294 6.0116025) with tilt (-0.00026528889 -0.35507848 -0.00015075602) triclinic box = (-8.4163218 -7.4730294 -6.0116025) to (8.4163218 7.4730294 6.0116025) with tilt (-0.00026528889 -0.35507848 -0.00015079356) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180352 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020665287 estimated relative force accuracy = 6.2232897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.095668122 -3.8224523 -16257.944 -11939.795 -14137.849 11.673748 -3491.6907 8.3034769 -88.147845 -16045.343 -11783.662 -13952.972 11.521093 -3446.0308 8.1948946 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89496 ave 89496 max 89496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89496 Ave neighs/atom = 414.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 7.4748897966803404813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 7.4748897966803404813 z final -6.0130990647480411226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 7.4748897966803404813 z final -6.0130990647480411226 6.0130990647480411226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 7.4748897966803404813 z final -6.0130990647480411226 6.0130990647480411226 xy final -0.00026535493269766707294 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 7.4748897966803404813 z final -6.0130990647480411226 6.0130990647480411226 xy final -0.00026535493269766707294 xz final -0.35516687841529981373 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4184169797820143089 8.4184169797820143089 y final -7.4748897966803404813 7.4748897966803404813 z final -6.0130990647480411226 6.0130990647480411226 xy final -0.00026535493269766707294 xz final -0.35516687841529981373 yz final -0.00015083109827690371137 remap Changing box ... triclinic box = (-8.418417 -7.4730294 -6.0116025) to (8.418417 7.4730294 6.0116025) with tilt (-0.00026528889 -0.35507848 -0.00015079356) triclinic box = (-8.418417 -7.4748898 -6.0116025) to (8.418417 7.4748898 6.0116025) with tilt (-0.00026528889 -0.35507848 -0.00015079356) triclinic box = (-8.418417 -7.4748898 -6.0130991) to (8.418417 7.4748898 6.0130991) with tilt (-0.00026528889 -0.35507848 -0.00015079356) triclinic box = (-8.418417 -7.4748898 -6.0130991) to (8.418417 7.4748898 6.0130991) with tilt (-0.00026535493 -0.35507848 -0.00015079356) triclinic box = (-8.418417 -7.4748898 -6.0130991) to (8.418417 7.4748898 6.0130991) with tilt (-0.00026535493 -0.35516688 -0.00015079356) triclinic box = (-8.418417 -7.4748898 -6.0130991) to (8.418417 7.4748898 6.0130991) with tilt (-0.00026535493 -0.35516688 -0.0001508311) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179126 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002067929 estimated relative force accuracy = 6.2275066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.10131413 -3.8223557 -16993.188 -12674.879 -14872.794 11.673823 -3492.1761 8.3024343 -88.145618 -16770.972 -12509.133 -14678.306 11.521168 -3446.5098 8.1938656 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 7.4767501475505948605 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 7.4767501475505948605 z final -6.014595605082722507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 7.4767501475505948605 z final -6.014595605082722507 6.014595605082722507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 7.4767501475505948605 z final -6.014595605082722507 6.014595605082722507 xy final -0.00026542097424388352758 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 7.4767501475505948605 z final -6.014595605082722507 6.014595605082722507 xy final -0.00026542097424388352758 xz final -0.35525527236214288207 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4205121557351709782 8.4205121557351709782 y final -7.4767501475505948605 7.4767501475505948605 z final -6.014595605082722507 6.014595605082722507 xy final -0.00026542097424388352758 xz final -0.35525527236214288207 yz final -0.00015086863712664909344 remap Changing box ... triclinic box = (-8.4205122 -7.4748898 -6.0130991) to (8.4205122 7.4748898 6.0130991) with tilt (-0.00026535493 -0.35516688 -0.0001508311) triclinic box = (-8.4205122 -7.4767501 -6.0130991) to (8.4205122 7.4767501 6.0130991) with tilt (-0.00026535493 -0.35516688 -0.0001508311) triclinic box = (-8.4205122 -7.4767501 -6.0145956) to (8.4205122 7.4767501 6.0145956) with tilt (-0.00026535493 -0.35516688 -0.0001508311) triclinic box = (-8.4205122 -7.4767501 -6.0145956) to (8.4205122 7.4767501 6.0145956) with tilt (-0.00026542097 -0.35516688 -0.0001508311) triclinic box = (-8.4205122 -7.4767501 -6.0145956) to (8.4205122 7.4767501 6.0145956) with tilt (-0.00026542097 -0.35525527 -0.0001508311) triclinic box = (-8.4205122 -7.4767501 -6.0145956) to (8.4205122 7.4767501 6.0145956) with tilt (-0.00026542097 -0.35525527 -0.00015086864) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291779 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020693301 estimated relative force accuracy = 6.2317261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.1069606 -3.8222542 -17727.732 -13409.216 -15607.25 11.573874 -3492.1382 8.2554232 -88.143277 -17495.911 -13233.868 -15403.158 11.422525 -3446.4724 8.1474692 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 7.4786104984208474633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 7.4786104984208474633 z final -6.016092145417402115 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 7.4786104984208474633 z final -6.016092145417402115 6.016092145417402115 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 7.4786104984208474633 z final -6.016092145417402115 6.016092145417402115 xy final -0.000265487015790099928 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 7.4786104984208474633 z final -6.016092145417402115 6.016092145417402115 xy final -0.000265487015790099928 xz final -0.35534366630898583939 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4226073316883258713 8.4226073316883258713 y final -7.4786104984208474633 7.4786104984208474633 z final -6.016092145417402115 6.016092145417402115 xy final -0.000265487015790099928 xz final -0.35534366630898583939 yz final -0.0001509061759763944484 remap Changing box ... triclinic box = (-8.4226073 -7.4767501 -6.0145956) to (8.4226073 7.4767501 6.0145956) with tilt (-0.00026542097 -0.35525527 -0.00015086864) triclinic box = (-8.4226073 -7.4786105 -6.0145956) to (8.4226073 7.4786105 6.0145956) with tilt (-0.00026542097 -0.35525527 -0.00015086864) triclinic box = (-8.4226073 -7.4786105 -6.0160921) to (8.4226073 7.4786105 6.0160921) with tilt (-0.00026542097 -0.35525527 -0.00015086864) triclinic box = (-8.4226073 -7.4786105 -6.0160921) to (8.4226073 7.4786105 6.0160921) with tilt (-0.00026548702 -0.35525527 -0.00015086864) triclinic box = (-8.4226073 -7.4786105 -6.0160921) to (8.4226073 7.4786105 6.0160921) with tilt (-0.00026548702 -0.35534367 -0.00015086864) triclinic box = (-8.4226073 -7.4786105 -6.0160921) to (8.4226073 7.4786105 6.0160921) with tilt (-0.00026548702 -0.35534367 -0.00015090618) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176674 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002070732 estimated relative force accuracy = 6.235948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0.11260499 -3.822149 -18461.932 -14142.872 -16341.441 11.682576 -3492.4586 8.3081893 -88.140849 -18220.511 -13957.929 -16127.748 11.529806 -3446.7886 8.1995453 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89424 ave 89424 max 89424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89424 Ave neighs/atom = 414 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 1.8777790566909873249 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.376513460718889803 $(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 -8.376513460718889803 8.376513460718889803 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 -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 $(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 -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 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 -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 $(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 -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 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 -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final -0.00026403410177333825129 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final -0.00026403410177333825129 xz final -0.35339899947843922412 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.376513460718889803 8.376513460718889803 y final -7.4376827792752617796 7.4376827792752617796 z final -5.9831682580544223171 5.9831682580544223171 xy final -0.00026403410177333825129 xz final -0.35339899947843922412 yz final -0.00015008032128199628682 remap Changing box ... triclinic box = (-8.3765135 -7.4786105 -6.0160921) to (8.3765135 7.4786105 6.0160921) with tilt (-0.00026548702 -0.35534367 -0.00015090618) triclinic box = (-8.3765135 -7.4376828 -6.0160921) to (8.3765135 7.4376828 6.0160921) with tilt (-0.00026548702 -0.35534367 -0.00015090618) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.00026548702 -0.35534367 -0.00015090618) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.0002640341 -0.35534367 -0.00015090618) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.0002640341 -0.353399 -0.00015090618) triclinic box = (-8.3765135 -7.4376828 -5.9831683) to (8.3765135 7.4376828 5.9831683) with tilt (-0.0002640341 -0.353399 -0.00015008032) # 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) = 0.29203664 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020400792 estimated relative force accuracy = 6.1436379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1634 0 -3.8233673 -2142.5452 2164.5482 -27.711054 11.603937 -3482.5161 8.2541956 -88.168945 -2114.5277 2136.243 -27.348684 11.452195 -3436.9761 8.1462577 1662 0 -3.8234479 -269.41638 273.8534 9.1035775 2.4311348 -463.84324 1.2188682 -88.170803 -265.8933 270.27229 8.9845325 2.3993435 -457.77768 1.2029294 Loop time of 0.295992 on 1 procs for 28 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1689453818531 -88.17080293617 -88.17080293617 Force two-norm initial, final = 246.62002 32.258292 Force max component initial, final = 209.16453 27.767881 Final line search alpha, max atom move = 1.758439e-09 4.8828125e-08 Iterations, force evaluations = 28 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1073 | 0.1073 | 0.1073 | 0.0 | 36.25 Bond | 0.0051053 | 0.0051053 | 0.0051053 | 0.0 | 1.72 Kspace | 0.06539 | 0.06539 | 0.06539 | 0.0 | 22.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011689 | 0.0011689 | 0.0011689 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0206e-05 | 5.0206e-05 | 5.0206e-05 | 0.0 | 0.02 Other | | 0.117 | | | 39.52 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205715 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020364102 estimated relative force accuracy = 6.1325888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1662 0.065234073 -3.8234479 -271.37661 269.46613 6.0184219 2.4310692 -462.08897 1.2188964 -88.170803 -267.82789 265.9424 5.9397206 2.3992787 -456.04635 1.2029573 1885 0.00078107656 -3.8235323 -3684.894 396.43323 -1523.6488 6.0431171 -3505.5565 3.9755896 -88.172751 -3636.7076 391.24918 -1503.7244 5.9640929 -3459.7152 3.9236019 Loop time of 0.675353 on 1 procs for 223 steps with 216 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 = -88.1708028823646 -88.1727490599133 -88.1727508699229 Force two-norm initial, final = 19.591371 0.22344153 Force max component initial, final = 1.5043335 0.018012054 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 223 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40656 | 0.40656 | 0.40656 | 0.0 | 60.20 Bond | 0.01787 | 0.01787 | 0.01787 | 0.0 | 2.65 Kspace | 0.24515 | 0.24515 | 0.24515 | 0.0 | 36.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044319 | 0.0044319 | 0.0044319 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001339 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 8 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3677866280207560123 variable xhi_orig string $(xhi) variable xhi_orig string 8.3677866280207560123 variable ylo_orig string $(ylo) variable ylo_orig string -7.4454705334773505498 variable yhi_orig string $(yhi) variable yhi_orig string 7.4454705334773505498 variable zlo_orig string $(zlo) variable zlo_orig string -5.9831701716423433268 variable zhi_orig string $(zhi) variable zhi_orig string 5.9831701716423433268 variable xy_orig string $(xy) variable xy_orig string -0.00013865867171753272448 variable xz_orig string $(xz) variable xz_orig string -0.39384348956875786518 variable yz_orig string $(yz) variable yz_orig string -7.1133557130922015236e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 7.4082431808099640236 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 7.4082431808099640236 z final -5.9532543207841319699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 7.4082431808099640236 z final -5.9532543207841319699 5.9532543207841319699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 7.4082431808099640236 z final -5.9532543207841319699 5.9532543207841319699 xy final -0.00013796537835894507034 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 7.4082431808099640236 z final -5.9532543207841319699 5.9532543207841319699 xy final -0.00013796537835894507034 xz final -0.39187427212091408002 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3259476948806518948 8.3259476948806518948 y final -7.4082431808099640236 7.4082431808099640236 z final -5.9532543207841319699 5.9532543207841319699 xy final -0.00013796537835894507034 xz final -0.39187427212091408002 yz final -7.0777889345267409361e-05 remap Changing box ... triclinic box = (-8.3259477 -7.4454705 -5.9831702) to (8.3259477 7.4454705 5.9831702) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) triclinic box = (-8.3259477 -7.4082432 -5.9831702) to (8.3259477 7.4082432 5.9831702) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) triclinic box = (-8.3259477 -7.4082432 -5.9532543) to (8.3259477 7.4082432 5.9532543) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) triclinic box = (-8.3259477 -7.4082432 -5.9532543) to (8.3259477 7.4082432 5.9532543) with tilt (-0.00013796538 -0.39384349 -7.1133557e-05) triclinic box = (-8.3259477 -7.4082432 -5.9532543) to (8.3259477 7.4082432 5.9532543) with tilt (-0.00013796538 -0.39187427 -7.1133557e-05) triclinic box = (-8.3259477 -7.4082432 -5.9532543) to (8.3259477 7.4082432 5.9532543) with tilt (-0.00013796538 -0.39187427 -7.0777889e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2923026 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020089565 estimated relative force accuracy = 6.0499129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.1139507 -3.8228055 11463.56 15524.266 13619.672 6.0047442 -3496.9344 3.9517162 -88.155991 11313.654 15321.259 13441.571 5.9262218 -3451.2059 3.9000406 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13358.828219450420875 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 -8.3280396415376571895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 7.4101045484433329946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 7.4101045484433329946 z final -5.9547501133270417384 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 7.4101045484433329946 z final -5.9547501133270417384 5.9547501133270417384 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 7.4101045484433329946 z final -5.9547501133270417384 5.9547501133270417384 xy final -0.00013800004302687442865 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 7.4101045484433329946 z final -5.9547501133270417384 5.9547501133270417384 xy final -0.00013800004302687442865 xz final -0.39197273299330626095 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3280396415376571895 8.3280396415376571895 y final -7.4101045484433329946 7.4101045484433329946 z final -5.9547501133270417384 5.9547501133270417384 xy final -0.00013800004302687442865 xz final -0.39197273299330626095 yz final -7.0795672734550130168e-05 remap Changing box ... triclinic box = (-8.3280396 -7.4082432 -5.9532543) to (8.3280396 7.4082432 5.9532543) with tilt (-0.00013796538 -0.39187427 -7.0777889e-05) triclinic box = (-8.3280396 -7.4101045 -5.9532543) to (8.3280396 7.4101045 5.9532543) with tilt (-0.00013796538 -0.39187427 -7.0777889e-05) triclinic box = (-8.3280396 -7.4101045 -5.9547501) to (8.3280396 7.4101045 5.9547501) with tilt (-0.00013796538 -0.39187427 -7.0777889e-05) triclinic box = (-8.3280396 -7.4101045 -5.9547501) to (8.3280396 7.4101045 5.9547501) with tilt (-0.00013800004 -0.39187427 -7.0777889e-05) triclinic box = (-8.3280396 -7.4101045 -5.9547501) to (8.3280396 7.4101045 5.9547501) with tilt (-0.00013800004 -0.39197273 -7.0777889e-05) triclinic box = (-8.3280396 -7.4101045 -5.9547501) to (8.3280396 7.4101045 5.9547501) with tilt (-0.00013800004 -0.39197273 -7.0795673e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28854797 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027687074 estimated relative force accuracy = 8.3378801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.10829637 -3.8228861 10698.954 14760.598 12855.553 6.0102038 -3497.6785 3.9557468 -88.15785 10559.047 14567.578 12687.444 5.93161 -3451.9403 3.9040186 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12604.689636604249245 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 -8.3301315881946624842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 7.4119659160767028538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 7.4119659160767028538 z final -5.9562459058699532832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 7.4119659160767028538 z final -5.9562459058699532832 5.9562459058699532832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 7.4119659160767028538 z final -5.9562459058699532832 5.9562459058699532832 xy final -0.00013803470769480384117 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 7.4119659160767028538 z final -5.9562459058699532832 5.9562459058699532832 xy final -0.00013803470769480384117 xz final -0.39207119386569849739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3301315881946624842 8.3301315881946624842 y final -7.4119659160767028538 7.4119659160767028538 z final -5.9562459058699532832 5.9562459058699532832 xy final -0.00013803470769480384117 xz final -0.39207119386569849739 yz final -7.0813456123832864528e-05 remap Changing box ... triclinic box = (-8.3301316 -7.4101045 -5.9547501) to (8.3301316 7.4101045 5.9547501) with tilt (-0.00013800004 -0.39197273 -7.0795673e-05) triclinic box = (-8.3301316 -7.4119659 -5.9547501) to (8.3301316 7.4119659 5.9547501) with tilt (-0.00013800004 -0.39197273 -7.0795673e-05) triclinic box = (-8.3301316 -7.4119659 -5.9562459) to (8.3301316 7.4119659 5.9562459) with tilt (-0.00013800004 -0.39197273 -7.0795673e-05) triclinic box = (-8.3301316 -7.4119659 -5.9562459) to (8.3301316 7.4119659 5.9562459) with tilt (-0.00013803471 -0.39197273 -7.0795673e-05) triclinic box = (-8.3301316 -7.4119659 -5.9562459) to (8.3301316 7.4119659 5.9562459) with tilt (-0.00013803471 -0.39207119 -7.0795673e-05) triclinic box = (-8.3301316 -7.4119659 -5.9562459) to (8.3301316 7.4119659 5.9562459) with tilt (-0.00013803471 -0.39207119 -7.0813456e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227805 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020116871 estimated relative force accuracy = 6.0581361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.10258488 -3.822965 9935.3359 13997.037 12091.884 6.010404 -3497.6751 3.9556007 -88.159668 9805.4142 13814.001 11933.761 5.9318076 -3451.9369 3.9038744 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11851.05901622028432 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 -8.3322235348516677789 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 7.4138272837100718249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 7.4138272837100718249 z final -5.9577416984128639399 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 7.4138272837100718249 z final -5.9577416984128639399 5.9577416984128639399 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 7.4138272837100718249 z final -5.9577416984128639399 5.9577416984128639399 xy final -0.00013806937236273322659 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 7.4138272837100718249 z final -5.9577416984128639399 5.9577416984128639399 xy final -0.00013806937236273322659 xz final -0.39216965473809067833 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3322235348516677789 8.3322235348516677789 y final -7.4138272837100718249 7.4138272837100718249 z final -5.9577416984128639399 5.9577416984128639399 xy final -0.00013806937236273322659 xz final -0.39216965473809067833 yz final -7.0831239513115598887e-05 remap Changing box ... triclinic box = (-8.3322235 -7.4119659 -5.9562459) to (8.3322235 7.4119659 5.9562459) with tilt (-0.00013803471 -0.39207119 -7.0813456e-05) triclinic box = (-8.3322235 -7.4138273 -5.9562459) to (8.3322235 7.4138273 5.9562459) with tilt (-0.00013803471 -0.39207119 -7.0813456e-05) triclinic box = (-8.3322235 -7.4138273 -5.9577417) to (8.3322235 7.4138273 5.9577417) with tilt (-0.00013803471 -0.39207119 -7.0813456e-05) triclinic box = (-8.3322235 -7.4138273 -5.9577417) to (8.3322235 7.4138273 5.9577417) with tilt (-0.00013806937 -0.39207119 -7.0813456e-05) triclinic box = (-8.3322235 -7.4138273 -5.9577417) to (8.3322235 7.4138273 5.9577417) with tilt (-0.00013806937 -0.39216965 -7.0813456e-05) triclinic box = (-8.3322235 -7.4138273 -5.9577417) to (8.3322235 7.4138273 5.9577417) with tilt (-0.00013806937 -0.39216965 -7.083124e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226577 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020130537 estimated relative force accuracy = 6.0622514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.096900639 -3.8230389 9171.9337 13234.506 11328.767 6.0121315 -3498.1344 3.9559202 -88.161372 9051.9948 13061.442 11180.624 5.9335125 -3452.3902 3.9041897 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11098.020093994600757 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 -8.3343154815086730736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 7.4156886513434407959 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 7.4156886513434407959 z final -5.9592374909557737084 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 7.4156886513434407959 z final -5.9592374909557737084 5.9592374909557737084 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 7.4156886513434407959 z final -5.9592374909557737084 5.9592374909557737084 xy final -0.0001381040370306625849 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 7.4156886513434407959 z final -5.9592374909557737084 5.9592374909557737084 xy final -0.0001381040370306625849 xz final -0.39226811561048285926 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3343154815086730736 8.3343154815086730736 y final -7.4156886513434407959 7.4156886513434407959 z final -5.9592374909557737084 5.9592374909557737084 xy final -0.0001381040370306625849 xz final -0.39226811561048285926 yz final -7.0849022902398333247e-05 remap Changing box ... triclinic box = (-8.3343155 -7.4138273 -5.9577417) to (8.3343155 7.4138273 5.9577417) with tilt (-0.00013806937 -0.39216965 -7.083124e-05) triclinic box = (-8.3343155 -7.4156887 -5.9577417) to (8.3343155 7.4156887 5.9577417) with tilt (-0.00013806937 -0.39216965 -7.083124e-05) triclinic box = (-8.3343155 -7.4156887 -5.9592375) to (8.3343155 7.4156887 5.9592375) with tilt (-0.00013806937 -0.39216965 -7.083124e-05) triclinic box = (-8.3343155 -7.4156887 -5.9592375) to (8.3343155 7.4156887 5.9592375) with tilt (-0.00013810404 -0.39216965 -7.083124e-05) triclinic box = (-8.3343155 -7.4156887 -5.9592375) to (8.3343155 7.4156887 5.9592375) with tilt (-0.00013810404 -0.39226812 -7.083124e-05) triclinic box = (-8.3343155 -7.4156887 -5.9592375) to (8.3343155 7.4156887 5.9592375) with tilt (-0.00013810404 -0.39226812 -7.0849023e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225349 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002014421 estimated relative force accuracy = 6.0663691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.091216921 -3.823103 8409.8543 12474.039 10567.069 6.0149636 -3498.7946 3.9593633 -88.16285 8299.8809 12310.919 10428.886 5.9363075 -3453.0418 3.9075878 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91890 ave 91890 max 91890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91890 Ave neighs/atom = 425.41667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10346.562238539419923 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 -8.3364074281656783683 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 7.4175500189768106551 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 7.4175500189768106551 z final -5.960733283498684365 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 7.4175500189768106551 z final -5.960733283498684365 5.960733283498684365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 7.4175500189768106551 z final -5.960733283498684365 5.960733283498684365 xy final -0.00013813870169859197032 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 7.4175500189768106551 z final -5.960733283498684365 5.960733283498684365 xy final -0.00013813870169859197032 xz final -0.39236657648287498468 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3364074281656783683 8.3364074281656783683 y final -7.4175500189768106551 7.4175500189768106551 z final -5.960733283498684365 5.960733283498684365 xy final -0.00013813870169859197032 xz final -0.39236657648287498468 yz final -7.0866806291681054054e-05 remap Changing box ... triclinic box = (-8.3364074 -7.4156887 -5.9592375) to (8.3364074 7.4156887 5.9592375) with tilt (-0.00013810404 -0.39226812 -7.0849023e-05) triclinic box = (-8.3364074 -7.41755 -5.9592375) to (8.3364074 7.41755 5.9592375) with tilt (-0.00013810404 -0.39226812 -7.0849023e-05) triclinic box = (-8.3364074 -7.41755 -5.9607333) to (8.3364074 7.41755 5.9607333) with tilt (-0.00013810404 -0.39226812 -7.0849023e-05) triclinic box = (-8.3364074 -7.41755 -5.9607333) to (8.3364074 7.41755 5.9607333) with tilt (-0.0001381387 -0.39226812 -7.0849023e-05) triclinic box = (-8.3364074 -7.41755 -5.9607333) to (8.3364074 7.41755 5.9607333) with tilt (-0.0001381387 -0.39236658 -7.0849023e-05) triclinic box = (-8.3364074 -7.41755 -5.9607333) to (8.3364074 7.41755 5.9607333) with tilt (-0.0001381387 -0.39236658 -7.0866806e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224122 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020157892 estimated relative force accuracy = 6.0704893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.085530945 -3.823164 7649.2924 11714.649 9806.1647 6.0161033 -3498.2758 3.9594857 -88.164258 7549.2646 11561.46 9677.9321 5.9374323 -3452.5298 3.9077086 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9596.2187962833522761 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 -8.338499374822683663 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 7.4194113866101805144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 7.4194113866101805144 z final -5.9622290760415950217 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 7.4194113866101805144 z final -5.9622290760415950217 5.9622290760415950217 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 7.4194113866101805144 z final -5.9622290760415950217 5.9622290760415950217 xy final -0.00013817336636652135574 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 7.4194113866101805144 z final -5.9622290760415950217 5.9622290760415950217 xy final -0.00013817336636652135574 xz final -0.39246503735526722112 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.338499374822683663 8.338499374822683663 y final -7.4194113866101805144 7.4194113866101805144 z final -5.9622290760415950217 5.9622290760415950217 xy final -0.00013817336636652135574 xz final -0.39246503735526722112 yz final -7.0884589680963788413e-05 remap Changing box ... triclinic box = (-8.3384994 -7.41755 -5.9607333) to (8.3384994 7.41755 5.9607333) with tilt (-0.0001381387 -0.39236658 -7.0866806e-05) triclinic box = (-8.3384994 -7.4194114 -5.9607333) to (8.3384994 7.4194114 5.9607333) with tilt (-0.0001381387 -0.39236658 -7.0866806e-05) triclinic box = (-8.3384994 -7.4194114 -5.9622291) to (8.3384994 7.4194114 5.9622291) with tilt (-0.0001381387 -0.39236658 -7.0866806e-05) triclinic box = (-8.3384994 -7.4194114 -5.9622291) to (8.3384994 7.4194114 5.9622291) with tilt (-0.00013817337 -0.39236658 -7.0866806e-05) triclinic box = (-8.3384994 -7.4194114 -5.9622291) to (8.3384994 7.4194114 5.9622291) with tilt (-0.00013817337 -0.39246504 -7.0866806e-05) triclinic box = (-8.3384994 -7.4194114 -5.9622291) to (8.3384994 7.4194114 5.9622291) with tilt (-0.00013817337 -0.39246504 -7.088459e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222894 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020171582 estimated relative force accuracy = 6.074612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.079846456 -3.8232233 6888.2145 10954.475 9045.4251 6.0177075 -3498.8132 3.9589132 -88.165624 6798.1391 10811.226 8927.1405 5.9390155 -3453.0602 3.9071435 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8845.501822303102017 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 -8.3405913214796889577 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 7.4212727542435494854 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 7.4212727542435494854 z final -5.9637248685845056784 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 7.4212727542435494854 z final -5.9637248685845056784 5.9637248685845056784 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 7.4212727542435494854 z final -5.9637248685845056784 5.9637248685845056784 xy final -0.00013820803103445074116 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 7.4212727542435494854 z final -5.9637248685845056784 5.9637248685845056784 xy final -0.00013820803103445074116 xz final -0.39256349822765940205 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3405913214796889577 8.3405913214796889577 y final -7.4212727542435494854 7.4212727542435494854 z final -5.9637248685845056784 5.9637248685845056784 xy final -0.00013820803103445074116 xz final -0.39256349822765940205 yz final -7.0902373070246522773e-05 remap Changing box ... triclinic box = (-8.3405913 -7.4194114 -5.9622291) to (8.3405913 7.4194114 5.9622291) with tilt (-0.00013817337 -0.39246504 -7.088459e-05) triclinic box = (-8.3405913 -7.4212728 -5.9622291) to (8.3405913 7.4212728 5.9622291) with tilt (-0.00013817337 -0.39246504 -7.088459e-05) triclinic box = (-8.3405913 -7.4212728 -5.9637249) to (8.3405913 7.4212728 5.9637249) with tilt (-0.00013817337 -0.39246504 -7.088459e-05) triclinic box = (-8.3405913 -7.4212728 -5.9637249) to (8.3405913 7.4212728 5.9637249) with tilt (-0.00013820803 -0.39246504 -7.088459e-05) triclinic box = (-8.3405913 -7.4212728 -5.9637249) to (8.3405913 7.4212728 5.9637249) with tilt (-0.00013820803 -0.3925635 -7.088459e-05) triclinic box = (-8.3405913 -7.4212728 -5.9637249) to (8.3405913 7.4212728 5.9637249) with tilt (-0.00013820803 -0.3925635 -7.0902373e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221667 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002018528 estimated relative force accuracy = 6.0787372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.074160699 -3.8232776 6127.863 10195.065 8285.3443 6.0192042 -3499.2645 3.9601889 -88.166877 6047.7306 10061.747 8176.9991 5.9404927 -3453.5055 3.9084026 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8095.4921855705943017 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 -8.3426832681366942523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 7.4231341218769184565 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 7.4231341218769184565 z final -5.965220661127416335 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 7.4231341218769184565 z final -5.965220661127416335 5.965220661127416335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 7.4231341218769184565 z final -5.965220661127416335 5.965220661127416335 xy final -0.00013824269570238012657 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 7.4231341218769184565 z final -5.965220661127416335 5.965220661127416335 xy final -0.00013824269570238012657 xz final -0.39266195910005158298 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3426832681366942523 8.3426832681366942523 y final -7.4231341218769184565 7.4231341218769184565 z final -5.965220661127416335 5.965220661127416335 xy final -0.00013824269570238012657 xz final -0.39266195910005158298 yz final -7.092015645952924358e-05 remap Changing box ... triclinic box = (-8.3426833 -7.4212728 -5.9637249) to (8.3426833 7.4212728 5.9637249) with tilt (-0.00013820803 -0.3925635 -7.0902373e-05) triclinic box = (-8.3426833 -7.4231341 -5.9637249) to (8.3426833 7.4231341 5.9637249) with tilt (-0.00013820803 -0.3925635 -7.0902373e-05) triclinic box = (-8.3426833 -7.4231341 -5.9652207) to (8.3426833 7.4231341 5.9652207) with tilt (-0.00013820803 -0.3925635 -7.0902373e-05) triclinic box = (-8.3426833 -7.4231341 -5.9652207) to (8.3426833 7.4231341 5.9652207) with tilt (-0.0001382427 -0.3925635 -7.0902373e-05) triclinic box = (-8.3426833 -7.4231341 -5.9652207) to (8.3426833 7.4231341 5.9652207) with tilt (-0.0001382427 -0.39266196 -7.0902373e-05) triclinic box = (-8.3426833 -7.4231341 -5.9652207) to (8.3426833 7.4231341 5.9652207) with tilt (-0.0001382427 -0.39266196 -7.0920156e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220439 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020198986 estimated relative force accuracy = 6.0828648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.06847526 -3.8233279 5368.2292 9436.3881 7526.0306 6.0222176 -3499.8129 3.9629085 -88.168037 5298.0303 9312.9909 7427.6147 5.9434666 -3454.0468 3.9110866 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7346.2119797484228911 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 -8.344775214793699547 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 7.4249954895102874275 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 7.4249954895102874275 z final -5.9667164536703269917 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 7.4249954895102874275 z final -5.9667164536703269917 5.9667164536703269917 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 7.4249954895102874275 z final -5.9667164536703269917 5.9667164536703269917 xy final -0.00013827736037030951199 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 7.4249954895102874275 z final -5.9667164536703269917 5.9667164536703269917 xy final -0.00013827736037030951199 xz final -0.39276041997244376391 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.344775214793699547 8.344775214793699547 y final -7.4249954895102874275 7.4249954895102874275 z final -5.9667164536703269917 5.9667164536703269917 xy final -0.00013827736037030951199 xz final -0.39276041997244376391 yz final -7.0937939848811977939e-05 remap Changing box ... triclinic box = (-8.3447752 -7.4231341 -5.9652207) to (8.3447752 7.4231341 5.9652207) with tilt (-0.0001382427 -0.39266196 -7.0920156e-05) triclinic box = (-8.3447752 -7.4249955 -5.9652207) to (8.3447752 7.4249955 5.9652207) with tilt (-0.0001382427 -0.39266196 -7.0920156e-05) triclinic box = (-8.3447752 -7.4249955 -5.9667165) to (8.3447752 7.4249955 5.9667165) with tilt (-0.0001382427 -0.39266196 -7.0920156e-05) triclinic box = (-8.3447752 -7.4249955 -5.9667165) to (8.3447752 7.4249955 5.9667165) with tilt (-0.00013827736 -0.39266196 -7.0920156e-05) triclinic box = (-8.3447752 -7.4249955 -5.9667165) to (8.3447752 7.4249955 5.9667165) with tilt (-0.00013827736 -0.39276042 -7.0920156e-05) triclinic box = (-8.3447752 -7.4249955 -5.9667165) to (8.3447752 7.4249955 5.9667165) with tilt (-0.00013827736 -0.39276042 -7.093794e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219212 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020212701 estimated relative force accuracy = 6.0869949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.062788352 -3.823374 4609.2469 8678.3199 6767.3695 6.0241633 -3500.3206 3.9633161 -88.169099 4548.973 8564.8358 6678.8744 5.945387 -3454.5478 3.9114888 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6597.5610621914602234 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 -8.3468671614507048417 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 7.4268568571436572867 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 7.4268568571436572867 z final -5.9682122462132376484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 7.4268568571436572867 z final -5.9682122462132376484 5.9682122462132376484 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 7.4268568571436572867 z final -5.9682122462132376484 5.9682122462132376484 xy final -0.00013831202503823889741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 7.4268568571436572867 z final -5.9682122462132376484 5.9682122462132376484 xy final -0.00013831202503823889741 xz final -0.39285888084483600036 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3468671614507048417 8.3468671614507048417 y final -7.4268568571436572867 7.4268568571436572867 z final -5.9682122462132376484 5.9682122462132376484 xy final -0.00013831202503823889741 xz final -0.39285888084483600036 yz final -7.0955723238094712299e-05 remap Changing box ... triclinic box = (-8.3468672 -7.4249955 -5.9667165) to (8.3468672 7.4249955 5.9667165) with tilt (-0.00013827736 -0.39276042 -7.093794e-05) triclinic box = (-8.3468672 -7.4268569 -5.9667165) to (8.3468672 7.4268569 5.9667165) with tilt (-0.00013827736 -0.39276042 -7.093794e-05) triclinic box = (-8.3468672 -7.4268569 -5.9682122) to (8.3468672 7.4268569 5.9682122) with tilt (-0.00013827736 -0.39276042 -7.093794e-05) triclinic box = (-8.3468672 -7.4268569 -5.9682122) to (8.3468672 7.4268569 5.9682122) with tilt (-0.00013831203 -0.39276042 -7.093794e-05) triclinic box = (-8.3468672 -7.4268569 -5.9682122) to (8.3468672 7.4268569 5.9682122) with tilt (-0.00013831203 -0.39285888 -7.093794e-05) triclinic box = (-8.3468672 -7.4268569 -5.9682122) to (8.3468672 7.4268569 5.9682122) with tilt (-0.00013831203 -0.39285888 -7.0955723e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217985 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020226424 estimated relative force accuracy = 6.0911274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.057096991 -3.8234116 3852.2002 7921.2943 6010.519 6.0238764 -3500.6819 3.9635543 -88.169967 3801.826 7817.7096 5931.921 5.9451038 -3454.9044 3.911724 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5850.4855371073726928 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 -8.3489591081077101364 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 7.4287182247770271459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 7.4287182247770271459 z final -5.969708038756148305 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 7.4287182247770271459 z final -5.969708038756148305 5.969708038756148305 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 7.4287182247770271459 z final -5.969708038756148305 5.969708038756148305 xy final -0.00013834668970616828283 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 7.4287182247770271459 z final -5.969708038756148305 5.969708038756148305 xy final -0.00013834668970616828283 xz final -0.39295734171722818129 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3489591081077101364 8.3489591081077101364 y final -7.4287182247770271459 7.4287182247770271459 z final -5.969708038756148305 5.969708038756148305 xy final -0.00013834668970616828283 xz final -0.39295734171722818129 yz final -7.0973506627377446658e-05 remap Changing box ... triclinic box = (-8.3489591 -7.4268569 -5.9682122) to (8.3489591 7.4268569 5.9682122) with tilt (-0.00013831203 -0.39285888 -7.0955723e-05) triclinic box = (-8.3489591 -7.4287182 -5.9682122) to (8.3489591 7.4287182 5.9682122) with tilt (-0.00013831203 -0.39285888 -7.0955723e-05) triclinic box = (-8.3489591 -7.4287182 -5.969708) to (8.3489591 7.4287182 5.969708) with tilt (-0.00013831203 -0.39285888 -7.0955723e-05) triclinic box = (-8.3489591 -7.4287182 -5.969708) to (8.3489591 7.4287182 5.969708) with tilt (-0.00013834669 -0.39285888 -7.0955723e-05) triclinic box = (-8.3489591 -7.4287182 -5.969708) to (8.3489591 7.4287182 5.969708) with tilt (-0.00013834669 -0.39295734 -7.0955723e-05) triclinic box = (-8.3489591 -7.4287182 -5.969708) to (8.3489591 7.4287182 5.969708) with tilt (-0.00013834669 -0.39295734 -7.0973507e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216757 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020240155 estimated relative force accuracy = 6.0952624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.051409764 -3.8234472 3094.8934 7164.8679 5253.5485 6.0272772 -3501.2482 3.9662845 -88.170788 3054.4223 7071.1748 5184.8493 5.9484601 -3455.4633 3.9144185 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5103.4821172727733938 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 -8.3510510547647136548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 7.430579592410396117 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 7.430579592410396117 z final -5.9712038312990589617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 7.430579592410396117 z final -5.9712038312990589617 5.9712038312990589617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 7.430579592410396117 z final -5.9712038312990589617 5.9712038312990589617 xy final -0.00013838135437409766824 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 7.430579592410396117 z final -5.9712038312990589617 5.9712038312990589617 xy final -0.00013838135437409766824 xz final -0.39305580258962036222 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3510510547647136548 8.3510510547647136548 y final -7.430579592410396117 7.430579592410396117 z final -5.9712038312990589617 5.9712038312990589617 xy final -0.00013838135437409766824 xz final -0.39305580258962036222 yz final -7.0991290016660167465e-05 remap Changing box ... triclinic box = (-8.3510511 -7.4287182 -5.969708) to (8.3510511 7.4287182 5.969708) with tilt (-0.00013834669 -0.39295734 -7.0973507e-05) triclinic box = (-8.3510511 -7.4305796 -5.969708) to (8.3510511 7.4305796 5.969708) with tilt (-0.00013834669 -0.39295734 -7.0973507e-05) triclinic box = (-8.3510511 -7.4305796 -5.9712038) to (8.3510511 7.4305796 5.9712038) with tilt (-0.00013834669 -0.39295734 -7.0973507e-05) triclinic box = (-8.3510511 -7.4305796 -5.9712038) to (8.3510511 7.4305796 5.9712038) with tilt (-0.00013838135 -0.39295734 -7.0973507e-05) triclinic box = (-8.3510511 -7.4305796 -5.9712038) to (8.3510511 7.4305796 5.9712038) with tilt (-0.00013838135 -0.3930558 -7.0973507e-05) triclinic box = (-8.3510511 -7.4305796 -5.9712038) to (8.3510511 7.4305796 5.9712038) with tilt (-0.00013838135 -0.3930558 -7.099129e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921553 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020253894 estimated relative force accuracy = 6.0993999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.045722199 -3.8234783 2338.2395 6409.2268 4497.1988 6.0301814 -3501.756 3.9673043 -88.171504 2307.6629 6325.415 4438.3901 5.9513263 -3455.9644 3.915425 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4357.1560398673809686 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 -8.3531430014217189495 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 7.432440960043765088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 7.432440960043765088 z final -5.9726996238419687302 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 7.432440960043765088 z final -5.9726996238419687302 5.9726996238419687302 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 7.432440960043765088 z final -5.9726996238419687302 5.9726996238419687302 xy final -0.00013841601904202702655 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 7.432440960043765088 z final -5.9726996238419687302 5.9726996238419687302 xy final -0.00013841601904202702655 xz final -0.39315426346201254315 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3531430014217189495 8.3531430014217189495 y final -7.432440960043765088 7.432440960043765088 z final -5.9726996238419687302 5.9726996238419687302 xy final -0.00013841601904202702655 xz final -0.39315426346201254315 yz final -7.1009073405942901825e-05 remap Changing box ... triclinic box = (-8.353143 -7.4305796 -5.9712038) to (8.353143 7.4305796 5.9712038) with tilt (-0.00013838135 -0.3930558 -7.099129e-05) triclinic box = (-8.353143 -7.432441 -5.9712038) to (8.353143 7.432441 5.9712038) with tilt (-0.00013838135 -0.3930558 -7.099129e-05) triclinic box = (-8.353143 -7.432441 -5.9726996) to (8.353143 7.432441 5.9726996) with tilt (-0.00013838135 -0.3930558 -7.099129e-05) triclinic box = (-8.353143 -7.432441 -5.9726996) to (8.353143 7.432441 5.9726996) with tilt (-0.00013841602 -0.3930558 -7.099129e-05) triclinic box = (-8.353143 -7.432441 -5.9726996) to (8.353143 7.432441 5.9726996) with tilt (-0.00013841602 -0.39315426 -7.099129e-05) triclinic box = (-8.353143 -7.432441 -5.9726996) to (8.353143 7.432441 5.9726996) with tilt (-0.00013841602 -0.39315426 -7.1009073e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214303 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020267641 estimated relative force accuracy = 6.1035399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.040032791 -3.8235035 1582.5524 5654.3274 3741.9099 6.0317076 -3502.3893 3.9673907 -88.172086 1561.8578 5580.3873 3692.978 5.9528325 -3456.5895 3.9155102 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91404 ave 91404 max 91404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91404 Ave neighs/atom = 423.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3611.7410018861464778 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 -8.3552349480787260205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 7.4343023276771349472 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 7.4343023276771349472 z final -5.974195416384880275 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 7.4343023276771349472 z final -5.974195416384880275 5.974195416384880275 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 7.4343023276771349472 z final -5.974195416384880275 5.974195416384880275 xy final -0.00013845068370995643908 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 7.4343023276771349472 z final -5.974195416384880275 5.974195416384880275 xy final -0.00013845068370995643908 xz final -0.39325272433440472408 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3552349480787260205 8.3552349480787260205 y final -7.4343023276771349472 7.4343023276771349472 z final -5.974195416384880275 5.974195416384880275 xy final -0.00013845068370995643908 xz final -0.39325272433440472408 yz final -7.1026856795225636184e-05 remap Changing box ... triclinic box = (-8.3552349 -7.432441 -5.9726996) to (8.3552349 7.432441 5.9726996) with tilt (-0.00013841602 -0.39315426 -7.1009073e-05) triclinic box = (-8.3552349 -7.4343023 -5.9726996) to (8.3552349 7.4343023 5.9726996) with tilt (-0.00013841602 -0.39315426 -7.1009073e-05) triclinic box = (-8.3552349 -7.4343023 -5.9741954) to (8.3552349 7.4343023 5.9741954) with tilt (-0.00013841602 -0.39315426 -7.1009073e-05) triclinic box = (-8.3552349 -7.4343023 -5.9741954) to (8.3552349 7.4343023 5.9741954) with tilt (-0.00013845068 -0.39315426 -7.1009073e-05) triclinic box = (-8.3552349 -7.4343023 -5.9741954) to (8.3552349 7.4343023 5.9741954) with tilt (-0.00013845068 -0.39325272 -7.1009073e-05) triclinic box = (-8.3552349 -7.4343023 -5.9741954) to (8.3552349 7.4343023 5.9741954) with tilt (-0.00013845068 -0.39325272 -7.1026857e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213076 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020281397 estimated relative force accuracy = 6.1076823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.034344107 -3.8235245 827.47113 4900.1917 2987.1586 6.0316859 -3502.9395 3.9686082 -88.172571 816.65051 4836.1132 2948.0963 5.9528111 -3457.1325 3.9167118 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2866.9533424855326302 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 -8.3573268947357295389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 7.4361636953105039183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 7.4361636953105039183 z final -5.9756912089277909317 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 7.4361636953105039183 z final -5.9756912089277909317 5.9756912089277909317 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 7.4361636953105039183 z final -5.9756912089277909317 5.9756912089277909317 xy final -0.00013848534837788582449 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 7.4361636953105039183 z final -5.9756912089277909317 5.9756912089277909317 xy final -0.00013848534837788582449 xz final -0.39335118520679690501 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3573268947357295389 8.3573268947357295389 y final -7.4361636953105039183 7.4361636953105039183 z final -5.9756912089277909317 5.9756912089277909317 xy final -0.00013848534837788582449 xz final -0.39335118520679690501 yz final -7.1044640184508370544e-05 remap Changing box ... triclinic box = (-8.3573269 -7.4343023 -5.9741954) to (8.3573269 7.4343023 5.9741954) with tilt (-0.00013845068 -0.39325272 -7.1026857e-05) triclinic box = (-8.3573269 -7.4361637 -5.9741954) to (8.3573269 7.4361637 5.9741954) with tilt (-0.00013845068 -0.39325272 -7.1026857e-05) triclinic box = (-8.3573269 -7.4361637 -5.9756912) to (8.3573269 7.4361637 5.9756912) with tilt (-0.00013845068 -0.39325272 -7.1026857e-05) triclinic box = (-8.3573269 -7.4361637 -5.9756912) to (8.3573269 7.4361637 5.9756912) with tilt (-0.00013848535 -0.39325272 -7.1026857e-05) triclinic box = (-8.3573269 -7.4361637 -5.9756912) to (8.3573269 7.4361637 5.9756912) with tilt (-0.00013848535 -0.39335119 -7.1026857e-05) triclinic box = (-8.3573269 -7.4361637 -5.9756912) to (8.3573269 7.4361637 5.9756912) with tilt (-0.00013848535 -0.39335119 -7.104464e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211849 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002029516 estimated relative force accuracy = 6.1118273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.028655274 -3.8235407 73.176641 4146.8815 2233.1833 6.0337805 -3503.4659 3.9698022 -88.172943 72.21973 4092.6538 2203.9805 5.9548784 -3457.652 3.9178901 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2122.9513568432234933 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 -8.3594188413927348336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 7.4380250629438728893 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 7.4380250629438728893 z final -5.9771870014707007002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 7.4380250629438728893 z final -5.9771870014707007002 5.9771870014707007002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 7.4380250629438728893 z final -5.9771870014707007002 5.9771870014707007002 xy final -0.00013852001304581518281 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 7.4380250629438728893 z final -5.9771870014707007002 5.9771870014707007002 xy final -0.00013852001304581518281 xz final -0.39344964607918908595 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3594188413927348336 8.3594188413927348336 y final -7.4380250629438728893 7.4380250629438728893 z final -5.9771870014707007002 5.9771870014707007002 xy final -0.00013852001304581518281 xz final -0.39344964607918908595 yz final -7.1062423573791091351e-05 remap Changing box ... triclinic box = (-8.3594188 -7.4361637 -5.9756912) to (8.3594188 7.4361637 5.9756912) with tilt (-0.00013848535 -0.39335119 -7.104464e-05) triclinic box = (-8.3594188 -7.4380251 -5.9756912) to (8.3594188 7.4380251 5.9756912) with tilt (-0.00013848535 -0.39335119 -7.104464e-05) triclinic box = (-8.3594188 -7.4380251 -5.977187) to (8.3594188 7.4380251 5.977187) with tilt (-0.00013848535 -0.39335119 -7.104464e-05) triclinic box = (-8.3594188 -7.4380251 -5.977187) to (8.3594188 7.4380251 5.977187) with tilt (-0.00013852001 -0.39335119 -7.104464e-05) triclinic box = (-8.3594188 -7.4380251 -5.977187) to (8.3594188 7.4380251 5.977187) with tilt (-0.00013852001 -0.39344965 -7.104464e-05) triclinic box = (-8.3594188 -7.4380251 -5.977187) to (8.3594188 7.4380251 5.977187) with tilt (-0.00013852001 -0.39344965 -7.1062424e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210622 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020308932 estimated relative force accuracy = 6.1159746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.022965528 -3.8235518 -680.3313 3394.2831 1479.9939 6.0349329 -3503.995 3.9705095 -88.173199 -671.43479 3349.897 1460.6404 5.9560157 -3458.1742 3.9185882 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1379.7008502709352342 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 -8.3615107880497401283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 7.4398864305772427485 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 7.4398864305772427485 z final -5.9786827940136113568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 7.4398864305772427485 z final -5.9786827940136113568 5.9786827940136113568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 7.4398864305772427485 z final -5.9786827940136113568 5.9786827940136113568 xy final -0.00013855467771374456822 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 7.4398864305772427485 z final -5.9786827940136113568 5.9786827940136113568 xy final -0.00013855467771374456822 xz final -0.39354810695158126688 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3615107880497401283 8.3615107880497401283 y final -7.4398864305772427485 7.4398864305772427485 z final -5.9786827940136113568 5.9786827940136113568 xy final -0.00013855467771374456822 xz final -0.39354810695158126688 yz final -7.108020696307382571e-05 remap Changing box ... triclinic box = (-8.3615108 -7.4380251 -5.977187) to (8.3615108 7.4380251 5.977187) with tilt (-0.00013852001 -0.39344965 -7.1062424e-05) triclinic box = (-8.3615108 -7.4398864 -5.977187) to (8.3615108 7.4398864 5.977187) with tilt (-0.00013852001 -0.39344965 -7.1062424e-05) triclinic box = (-8.3615108 -7.4398864 -5.9786828) to (8.3615108 7.4398864 5.9786828) with tilt (-0.00013852001 -0.39344965 -7.1062424e-05) triclinic box = (-8.3615108 -7.4398864 -5.9786828) to (8.3615108 7.4398864 5.9786828) with tilt (-0.00013855468 -0.39344965 -7.1062424e-05) triclinic box = (-8.3615108 -7.4398864 -5.9786828) to (8.3615108 7.4398864 5.9786828) with tilt (-0.00013855468 -0.39354811 -7.1062424e-05) triclinic box = (-8.3615108 -7.4398864 -5.9786828) to (8.3615108 7.4398864 5.9786828) with tilt (-0.00013855468 -0.39354811 -7.1080207e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209396 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020322712 estimated relative force accuracy = 6.1201245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.017274748 -3.8235555 -1432.5485 2643.3639 728.20257 6.0388352 -3504.7026 3.9725806 -88.173285 -1413.8155 2608.7974 718.68006 5.9598669 -3458.8726 3.9206322 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 637.88730789310375258 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 -8.363602734706745423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final -0.00013858934238167395364 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final -0.00013858934238167395364 xz final -0.39364656782397350332 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final -0.00013858934238167395364 xz final -0.39364656782397350332 yz final -7.109799035235656007e-05 remap Changing box ... triclinic box = (-8.3636027 -7.4398864 -5.9786828) to (8.3636027 7.4398864 5.9786828) with tilt (-0.00013855468 -0.39354811 -7.1080207e-05) triclinic box = (-8.3636027 -7.4417478 -5.9786828) to (8.3636027 7.4417478 5.9786828) with tilt (-0.00013855468 -0.39354811 -7.1080207e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013855468 -0.39354811 -7.1080207e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39354811 -7.1080207e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39364657 -7.1080207e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39364657 -7.109799e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208169 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020336501 estimated relative force accuracy = 6.1242768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.011584075 -3.8235564 -2184.4665 1892.3444 -23.275461 6.0387054 -3505.4095 3.9729741 -88.173306 -2155.9008 1867.5987 -22.971094 5.9597389 -3459.5702 3.9210206 Loop time of 5.21e-07 on 1 procs for 0 steps with 216 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 103.75773445352599822 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 -8.3656946813637507177 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 7.4436091658439815788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 7.4436091658439815788 z final -5.9816743790994326702 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 7.4436091658439815788 z final -5.9816743790994326702 5.9816743790994326702 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 7.4436091658439815788 z final -5.9816743790994326702 5.9816743790994326702 xy final -0.00013862400704960333906 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 7.4436091658439815788 z final -5.9816743790994326702 5.9816743790994326702 xy final -0.00013862400704960333906 xz final -0.39374502869636568425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3656946813637507177 8.3656946813637507177 y final -7.4436091658439815788 7.4436091658439815788 z final -5.9816743790994326702 5.9816743790994326702 xy final -0.00013862400704960333906 xz final -0.39374502869636568425 yz final -7.1115773741639280877e-05 remap Changing box ... triclinic box = (-8.3656947 -7.4417478 -5.9801786) to (8.3656947 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39364657 -7.109799e-05) triclinic box = (-8.3656947 -7.4436092 -5.9801786) to (8.3656947 7.4436092 5.9801786) with tilt (-0.00013858934 -0.39364657 -7.109799e-05) triclinic box = (-8.3656947 -7.4436092 -5.9816744) to (8.3656947 7.4436092 5.9816744) with tilt (-0.00013858934 -0.39364657 -7.109799e-05) triclinic box = (-8.3656947 -7.4436092 -5.9816744) to (8.3656947 7.4436092 5.9816744) with tilt (-0.00013862401 -0.39364657 -7.109799e-05) triclinic box = (-8.3656947 -7.4436092 -5.9816744) to (8.3656947 7.4436092 5.9816744) with tilt (-0.00013862401 -0.39374503 -7.109799e-05) triclinic box = (-8.3656947 -7.4436092 -5.9816744) to (8.3656947 7.4436092 5.9816744) with tilt (-0.00013862401 -0.39374503 -7.1115774e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206942 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020350297 estimated relative force accuracy = 6.1284316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.0058932528 -3.8235416 -2934.5892 1145.8758 -773.60322 6.0399917 -3505.109 3.9739702 -88.172964 -2896.2143 1130.8915 -763.48702 5.9610083 -3459.2737 3.9220037 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 7.4454705334773505498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 7.4454705334773505498 z final -5.9831701716423433268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 7.4454705334773505498 z final -5.9831701716423433268 5.9831701716423433268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 7.4454705334773505498 z final -5.9831701716423433268 5.9831701716423433268 xy final -0.00013865867171753272448 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 7.4454705334773505498 z final -5.9831701716423433268 5.9831701716423433268 xy final -0.00013865867171753272448 xz final -0.39384348956875786518 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3677866280207560123 8.3677866280207560123 y final -7.4454705334773505498 7.4454705334773505498 z final -5.9831701716423433268 5.9831701716423433268 xy final -0.00013865867171753272448 xz final -0.39384348956875786518 yz final -7.1133557130922015236e-05 remap Changing box ... triclinic box = (-8.3677866 -7.4436092 -5.9816744) to (8.3677866 7.4436092 5.9816744) with tilt (-0.00013862401 -0.39374503 -7.1115774e-05) triclinic box = (-8.3677866 -7.4454705 -5.9816744) to (8.3677866 7.4454705 5.9816744) with tilt (-0.00013862401 -0.39374503 -7.1115774e-05) triclinic box = (-8.3677866 -7.4454705 -5.9831702) to (8.3677866 7.4454705 5.9831702) with tilt (-0.00013862401 -0.39374503 -7.1115774e-05) triclinic box = (-8.3677866 -7.4454705 -5.9831702) to (8.3677866 7.4454705 5.9831702) with tilt (-0.00013865867 -0.39374503 -7.1115774e-05) triclinic box = (-8.3677866 -7.4454705 -5.9831702) to (8.3677866 7.4454705 5.9831702) with tilt (-0.00013865867 -0.39384349 -7.1115774e-05) triclinic box = (-8.3677866 -7.4454705 -5.9831702) to (8.3677866 7.4454705 5.9831702) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205715 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020364102 estimated relative force accuracy = 6.1325888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.00078107656 -3.8235323 -3684.894 396.43323 -1523.6488 6.0431171 -3505.5565 3.9755896 -88.172751 -3636.7076 391.24918 -1503.7244 5.9640929 -3459.7152 3.9236019 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 7.4473319011107204091 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 7.4473319011107204091 z final -5.9846659641852539835 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 7.4473319011107204091 z final -5.9846659641852539835 5.9846659641852539835 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 7.4473319011107204091 z final -5.9846659641852539835 5.9846659641852539835 xy final -0.00013869333638546210989 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 7.4473319011107204091 z final -5.9846659641852539835 5.9846659641852539835 xy final -0.00013869333638546210989 xz final -0.39394195044115010162 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.369878574677761307 8.369878574677761307 y final -7.4473319011107204091 7.4473319011107204091 z final -5.9846659641852539835 5.9846659641852539835 xy final -0.00013869333638546210989 xz final -0.39394195044115010162 yz final -7.1151340520204749596e-05 remap Changing box ... triclinic box = (-8.3698786 -7.4454705 -5.9831702) to (8.3698786 7.4454705 5.9831702) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) triclinic box = (-8.3698786 -7.4473319 -5.9831702) to (8.3698786 7.4473319 5.9831702) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) triclinic box = (-8.3698786 -7.4473319 -5.984666) to (8.3698786 7.4473319 5.984666) with tilt (-0.00013865867 -0.39384349 -7.1133557e-05) triclinic box = (-8.3698786 -7.4473319 -5.984666) to (8.3698786 7.4473319 5.984666) with tilt (-0.00013869334 -0.39384349 -7.1133557e-05) triclinic box = (-8.3698786 -7.4473319 -5.984666) to (8.3698786 7.4473319 5.984666) with tilt (-0.00013869334 -0.39394195 -7.1133557e-05) triclinic box = (-8.3698786 -7.4473319 -5.984666) to (8.3698786 7.4473319 5.984666) with tilt (-0.00013869334 -0.39394195 -7.1151341e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204489 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020377915 estimated relative force accuracy = 6.1367486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.0054898942 -3.8235178 -4434.1799 -351.35145 -2272.8168 6.0455532 -3505.7606 3.9772401 -88.172415 -4376.1953 -346.75692 -2243.0958 5.9664971 -3459.9167 3.9252308 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 7.4491932687440884919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 7.4491932687440884919 z final -5.986161756728163752 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 7.4491932687440884919 z final -5.986161756728163752 5.986161756728163752 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 7.4491932687440884919 z final -5.986161756728163752 5.986161756728163752 xy final -0.00013872800105339149531 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 7.4491932687440884919 z final -5.986161756728163752 5.986161756728163752 xy final -0.00013872800105339149531 xz final -0.39404041131354222705 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3719705213347666017 8.3719705213347666017 y final -7.4491932687440884919 7.4491932687440884919 z final -5.986161756728163752 5.986161756728163752 xy final -0.00013872800105339149531 xz final -0.39404041131354222705 yz final -7.1169123909487470403e-05 remap Changing box ... triclinic box = (-8.3719705 -7.4473319 -5.984666) to (8.3719705 7.4473319 5.984666) with tilt (-0.00013869334 -0.39394195 -7.1151341e-05) triclinic box = (-8.3719705 -7.4491933 -5.984666) to (8.3719705 7.4491933 5.984666) with tilt (-0.00013869334 -0.39394195 -7.1151341e-05) triclinic box = (-8.3719705 -7.4491933 -5.9861618) to (8.3719705 7.4491933 5.9861618) with tilt (-0.00013869334 -0.39394195 -7.1151341e-05) triclinic box = (-8.3719705 -7.4491933 -5.9861618) to (8.3719705 7.4491933 5.9861618) with tilt (-0.000138728 -0.39394195 -7.1151341e-05) triclinic box = (-8.3719705 -7.4491933 -5.9861618) to (8.3719705 7.4491933 5.9861618) with tilt (-0.000138728 -0.39404041 -7.1151341e-05) triclinic box = (-8.3719705 -7.4491933 -5.9861618) to (8.3719705 7.4491933 5.9861618) with tilt (-0.000138728 -0.39404041 -7.1169124e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203262 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020391736 estimated relative force accuracy = 6.1409108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.011184207 -3.8234982 -5182.5483 -1098.6518 -3021.1379 6.0465852 -3505.8734 3.9774943 -88.171963 -5114.7775 -1084.285 -2981.6313 5.9675156 -3460.028 3.9254817 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 7.4510546363774583511 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 7.4510546363774583511 z final -5.9876575492710752968 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 7.4510546363774583511 z final -5.9876575492710752968 5.9876575492710752968 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 7.4510546363774583511 z final -5.9876575492710752968 5.9876575492710752968 xy final -0.00013876266572132088073 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 7.4510546363774583511 z final -5.9876575492710752968 5.9876575492710752968 xy final -0.00013876266572132088073 xz final -0.39413887218593446349 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3740624679917718964 8.3740624679917718964 y final -7.4510546363774583511 7.4510546363774583511 z final -5.9876575492710752968 5.9876575492710752968 xy final -0.00013876266572132088073 xz final -0.39413887218593446349 yz final -7.1186907298770204762e-05 remap Changing box ... triclinic box = (-8.3740625 -7.4491933 -5.9861618) to (8.3740625 7.4491933 5.9861618) with tilt (-0.000138728 -0.39404041 -7.1169124e-05) triclinic box = (-8.3740625 -7.4510546 -5.9861618) to (8.3740625 7.4510546 5.9861618) with tilt (-0.000138728 -0.39404041 -7.1169124e-05) triclinic box = (-8.3740625 -7.4510546 -5.9876575) to (8.3740625 7.4510546 5.9876575) with tilt (-0.000138728 -0.39404041 -7.1169124e-05) triclinic box = (-8.3740625 -7.4510546 -5.9876575) to (8.3740625 7.4510546 5.9876575) with tilt (-0.00013876267 -0.39404041 -7.1169124e-05) triclinic box = (-8.3740625 -7.4510546 -5.9876575) to (8.3740625 7.4510546 5.9876575) with tilt (-0.00013876267 -0.39413887 -7.1169124e-05) triclinic box = (-8.3740625 -7.4510546 -5.9876575) to (8.3740625 7.4510546 5.9876575) with tilt (-0.00013876267 -0.39413887 -7.1186907e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202036 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020405566 estimated relative force accuracy = 6.1450755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.01687789 -3.8234738 -5930.6009 -1845.6412 -3768.9146 6.0486705 -3506.3221 3.9787634 -88.171402 -5853.048 -1821.5062 -3719.6295 5.9695736 -3460.4708 3.9267342 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 7.4529160040108273222 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 7.4529160040108273222 z final -5.9891533418139850653 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 7.4529160040108273222 z final -5.9891533418139850653 5.9891533418139850653 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 7.4529160040108273222 z final -5.9891533418139850653 5.9891533418139850653 xy final -0.00013879733038925023904 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 7.4529160040108273222 z final -5.9891533418139850653 5.9891533418139850653 xy final -0.00013879733038925023904 xz final -0.39423733305832658891 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3761544146487754148 8.3761544146487754148 y final -7.4529160040108273222 7.4529160040108273222 z final -5.9891533418139850653 5.9891533418139850653 xy final -0.00013879733038925023904 xz final -0.39423733305832658891 yz final -7.1204690688052925569e-05 remap Changing box ... triclinic box = (-8.3761544 -7.4510546 -5.9876575) to (8.3761544 7.4510546 5.9876575) with tilt (-0.00013876267 -0.39413887 -7.1186907e-05) triclinic box = (-8.3761544 -7.452916 -5.9876575) to (8.3761544 7.452916 5.9876575) with tilt (-0.00013876267 -0.39413887 -7.1186907e-05) triclinic box = (-8.3761544 -7.452916 -5.9891533) to (8.3761544 7.452916 5.9891533) with tilt (-0.00013876267 -0.39413887 -7.1186907e-05) triclinic box = (-8.3761544 -7.452916 -5.9891533) to (8.3761544 7.452916 5.9891533) with tilt (-0.00013879733 -0.39413887 -7.1186907e-05) triclinic box = (-8.3761544 -7.452916 -5.9891533) to (8.3761544 7.452916 5.9891533) with tilt (-0.00013879733 -0.39423733 -7.1186907e-05) triclinic box = (-8.3761544 -7.452916 -5.9891533) to (8.3761544 7.452916 5.9891533) with tilt (-0.00013879733 -0.39423733 -7.1204691e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920081 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020419403 estimated relative force accuracy = 6.1492426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.022566817 -3.8234416 -6676.094 -2592.0396 -4513.6738 6.0514781 -3507.2232 3.9802394 -88.170659 -6588.7925 -2558.1442 -4454.6497 5.9723446 -3461.3602 3.9281909 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 7.4547773716441971814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 7.4547773716441971814 z final -5.990649134356895722 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 7.4547773716441971814 z final -5.990649134356895722 5.990649134356895722 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 7.4547773716441971814 z final -5.990649134356895722 5.990649134356895722 xy final -0.00013883199505717962446 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 7.4547773716441971814 z final -5.990649134356895722 5.990649134356895722 xy final -0.00013883199505717962446 xz final -0.39433579393071882535 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3782463613057824858 8.3782463613057824858 y final -7.4547773716441971814 7.4547773716441971814 z final -5.990649134356895722 5.990649134356895722 xy final -0.00013883199505717962446 xz final -0.39433579393071882535 yz final -7.1222474077335659929e-05 remap Changing box ... triclinic box = (-8.3782464 -7.452916 -5.9891533) to (8.3782464 7.452916 5.9891533) with tilt (-0.00013879733 -0.39423733 -7.1204691e-05) triclinic box = (-8.3782464 -7.4547774 -5.9891533) to (8.3782464 7.4547774 5.9891533) with tilt (-0.00013879733 -0.39423733 -7.1204691e-05) triclinic box = (-8.3782464 -7.4547774 -5.9906491) to (8.3782464 7.4547774 5.9906491) with tilt (-0.00013879733 -0.39423733 -7.1204691e-05) triclinic box = (-8.3782464 -7.4547774 -5.9906491) to (8.3782464 7.4547774 5.9906491) with tilt (-0.000138832 -0.39423733 -7.1204691e-05) triclinic box = (-8.3782464 -7.4547774 -5.9906491) to (8.3782464 7.4547774 5.9906491) with tilt (-0.000138832 -0.39433579 -7.1204691e-05) triclinic box = (-8.3782464 -7.4547774 -5.9906491) to (8.3782464 7.4547774 5.9906491) with tilt (-0.000138832 -0.39433579 -7.1222474e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199583 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020433249 estimated relative force accuracy = 6.1534122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.028260431 -3.8234079 -7422.5645 -3337.5015 -5259.7329 6.0525386 -3508.1839 3.9812786 -88.169882 -7325.5016 -3293.8578 -5190.9528 5.9733912 -3462.3084 3.9292165 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 7.4566387392775670406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 7.4566387392775670406 z final -5.9921449268998072668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 7.4566387392775670406 z final -5.9921449268998072668 5.9921449268998072668 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 7.4566387392775670406 z final -5.9921449268998072668 5.9921449268998072668 xy final -0.00013886665972510903698 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 7.4566387392775670406 z final -5.9921449268998072668 5.9921449268998072668 xy final -0.00013886665972510903698 xz final -0.39443425480311100628 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3803383079627877805 8.3803383079627877805 y final -7.4566387392775670406 7.4566387392775670406 z final -5.9921449268998072668 5.9921449268998072668 xy final -0.00013886665972510903698 xz final -0.39443425480311100628 yz final -7.1240257466618407841e-05 remap Changing box ... triclinic box = (-8.3803383 -7.4547774 -5.9906491) to (8.3803383 7.4547774 5.9906491) with tilt (-0.000138832 -0.39433579 -7.1222474e-05) triclinic box = (-8.3803383 -7.4566387 -5.9906491) to (8.3803383 7.4566387 5.9906491) with tilt (-0.000138832 -0.39433579 -7.1222474e-05) triclinic box = (-8.3803383 -7.4566387 -5.9921449) to (8.3803383 7.4566387 5.9921449) with tilt (-0.000138832 -0.39433579 -7.1222474e-05) triclinic box = (-8.3803383 -7.4566387 -5.9921449) to (8.3803383 7.4566387 5.9921449) with tilt (-0.00013886666 -0.39433579 -7.1222474e-05) triclinic box = (-8.3803383 -7.4566387 -5.9921449) to (8.3803383 7.4566387 5.9921449) with tilt (-0.00013886666 -0.39443425 -7.1222474e-05) triclinic box = (-8.3803383 -7.4566387 -5.9921449) to (8.3803383 7.4566387 5.9921449) with tilt (-0.00013886666 -0.39443425 -7.1240257e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198357 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020447103 estimated relative force accuracy = 6.1575843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.033953858 -3.82337 -8168.4939 -4082.5977 -6005.1638 6.0543769 -3508.9911 3.9823078 -88.169008 -8061.6767 -4029.2106 -5926.6359 5.9752054 -3463.105 3.9302322 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 7.4585001069109351235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 7.4585001069109351235 z final -5.9936407194427170353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 7.4585001069109351235 z final -5.9936407194427170353 5.9936407194427170353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 7.4585001069109351235 z final -5.9936407194427170353 5.9936407194427170353 xy final -0.00013890132439303839529 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 7.4585001069109351235 z final -5.9936407194427170353 5.9936407194427170353 xy final -0.00013890132439303839529 xz final -0.3945327156755031317 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3824302546197912989 8.3824302546197912989 y final -7.4585001069109351235 7.4585001069109351235 z final -5.9936407194427170353 5.9936407194427170353 xy final -0.00013890132439303839529 xz final -0.3945327156755031317 yz final -7.1258040855901128648e-05 remap Changing box ... triclinic box = (-8.3824303 -7.4566387 -5.9921449) to (8.3824303 7.4566387 5.9921449) with tilt (-0.00013886666 -0.39443425 -7.1240257e-05) triclinic box = (-8.3824303 -7.4585001 -5.9921449) to (8.3824303 7.4585001 5.9921449) with tilt (-0.00013886666 -0.39443425 -7.1240257e-05) triclinic box = (-8.3824303 -7.4585001 -5.9936407) to (8.3824303 7.4585001 5.9936407) with tilt (-0.00013886666 -0.39443425 -7.1240257e-05) triclinic box = (-8.3824303 -7.4585001 -5.9936407) to (8.3824303 7.4585001 5.9936407) with tilt (-0.00013890132 -0.39443425 -7.1240257e-05) triclinic box = (-8.3824303 -7.4585001 -5.9936407) to (8.3824303 7.4585001 5.9936407) with tilt (-0.00013890132 -0.39453272 -7.1240257e-05) triclinic box = (-8.3824303 -7.4585001 -5.9936407) to (8.3824303 7.4585001 5.9936407) with tilt (-0.00013890132 -0.39453272 -7.1258041e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197131 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020460965 estimated relative force accuracy = 6.1617589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.039648196 -3.823328 -8913.8616 -4826.9374 -6750.1604 6.0552545 -3509.6058 3.9830377 -88.168039 -8797.2974 -4763.8168 -6661.8904 5.9760716 -3463.7116 3.9309526 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 7.4603614745443049827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 7.4603614745443049827 z final -5.995136511985627692 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 7.4603614745443049827 z final -5.995136511985627692 5.995136511985627692 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 7.4603614745443049827 z final -5.995136511985627692 5.995136511985627692 xy final -0.00013893598906096778071 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 7.4603614745443049827 z final -5.995136511985627692 5.995136511985627692 xy final -0.00013893598906096778071 xz final -0.39463117654789536815 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3845222012767983699 8.3845222012767983699 y final -7.4603614745443049827 7.4603614745443049827 z final -5.995136511985627692 5.995136511985627692 xy final -0.00013893598906096778071 xz final -0.39463117654789536815 yz final -7.1275824245183863007e-05 remap Changing box ... triclinic box = (-8.3845222 -7.4585001 -5.9936407) to (8.3845222 7.4585001 5.9936407) with tilt (-0.00013890132 -0.39453272 -7.1258041e-05) triclinic box = (-8.3845222 -7.4603615 -5.9936407) to (8.3845222 7.4603615 5.9936407) with tilt (-0.00013890132 -0.39453272 -7.1258041e-05) triclinic box = (-8.3845222 -7.4603615 -5.9951365) to (8.3845222 7.4603615 5.9951365) with tilt (-0.00013890132 -0.39453272 -7.1258041e-05) triclinic box = (-8.3845222 -7.4603615 -5.9951365) to (8.3845222 7.4603615 5.9951365) with tilt (-0.00013893599 -0.39453272 -7.1258041e-05) triclinic box = (-8.3845222 -7.4603615 -5.9951365) to (8.3845222 7.4603615 5.9951365) with tilt (-0.00013893599 -0.39463118 -7.1258041e-05) triclinic box = (-8.3845222 -7.4603615 -5.9951365) to (8.3845222 7.4603615 5.9951365) with tilt (-0.00013893599 -0.39463118 -7.1275824e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195905 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020474836 estimated relative force accuracy = 6.1659359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.045343082 -3.8232814 -9658.4247 -5570.4944 -7494.3624 6.0584526 -3510.2082 3.985082 -88.166965 -9532.124 -5497.6506 -7396.3607 5.9792279 -3464.3061 3.9329702 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 7.4622228421776748419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 7.4622228421776748419 z final -5.9966323045285392368 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 7.4622228421776748419 z final -5.9966323045285392368 5.9966323045285392368 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 7.4622228421776748419 z final -5.9966323045285392368 5.9966323045285392368 xy final -0.00013897065372889719323 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 7.4622228421776748419 z final -5.9966323045285392368 5.9966323045285392368 xy final -0.00013897065372889719323 xz final -0.39472963742028760459 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3866141479338036646 8.3866141479338036646 y final -7.4622228421776748419 7.4622228421776748419 z final -5.9966323045285392368 5.9966323045285392368 xy final -0.00013897065372889719323 xz final -0.39472963742028760459 yz final -7.1293607634466597367e-05 remap Changing box ... triclinic box = (-8.3866141 -7.4603615 -5.9951365) to (8.3866141 7.4603615 5.9951365) with tilt (-0.00013893599 -0.39463118 -7.1275824e-05) triclinic box = (-8.3866141 -7.4622228 -5.9951365) to (8.3866141 7.4622228 5.9951365) with tilt (-0.00013893599 -0.39463118 -7.1275824e-05) triclinic box = (-8.3866141 -7.4622228 -5.9966323) to (8.3866141 7.4622228 5.9966323) with tilt (-0.00013893599 -0.39463118 -7.1275824e-05) triclinic box = (-8.3866141 -7.4622228 -5.9966323) to (8.3866141 7.4622228 5.9966323) with tilt (-0.00013897065 -0.39463118 -7.1275824e-05) triclinic box = (-8.3866141 -7.4622228 -5.9966323) to (8.3866141 7.4622228 5.9966323) with tilt (-0.00013897065 -0.39472964 -7.1275824e-05) triclinic box = (-8.3866141 -7.4622228 -5.9966323) to (8.3866141 7.4622228 5.9966323) with tilt (-0.00013897065 -0.39472964 -7.1293608e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194679 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020488714 estimated relative force accuracy = 6.1701154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.05103855 -3.8232299 -10402.26 -6313.3611 -8237.8086 6.0587888 -3510.8384 3.9850851 -88.165777 -10266.232 -6230.8029 -8130.085 5.9795597 -3464.9281 3.9329732 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 7.464084209811043813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 7.464084209811043813 z final -5.9981280970714490053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 7.464084209811043813 z final -5.9981280970714490053 5.9981280970714490053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 7.464084209811043813 z final -5.9981280970714490053 5.9981280970714490053 xy final -0.00013900531839682655154 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 7.464084209811043813 z final -5.9981280970714490053 5.9981280970714490053 xy final -0.00013900531839682655154 xz final -0.39482809829267973001 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.388706094590807183 8.388706094590807183 y final -7.464084209811043813 7.464084209811043813 z final -5.9981280970714490053 5.9981280970714490053 xy final -0.00013900531839682655154 xz final -0.39482809829267973001 yz final -7.1311391023749318174e-05 remap Changing box ... triclinic box = (-8.3887061 -7.4622228 -5.9966323) to (8.3887061 7.4622228 5.9966323) with tilt (-0.00013897065 -0.39472964 -7.1293608e-05) triclinic box = (-8.3887061 -7.4640842 -5.9966323) to (8.3887061 7.4640842 5.9966323) with tilt (-0.00013897065 -0.39472964 -7.1293608e-05) triclinic box = (-8.3887061 -7.4640842 -5.9981281) to (8.3887061 7.4640842 5.9981281) with tilt (-0.00013897065 -0.39472964 -7.1293608e-05) triclinic box = (-8.3887061 -7.4640842 -5.9981281) to (8.3887061 7.4640842 5.9981281) with tilt (-0.00013900532 -0.39472964 -7.1293608e-05) triclinic box = (-8.3887061 -7.4640842 -5.9981281) to (8.3887061 7.4640842 5.9981281) with tilt (-0.00013900532 -0.3948281 -7.1293608e-05) triclinic box = (-8.3887061 -7.4640842 -5.9981281) to (8.3887061 7.4640842 5.9981281) with tilt (-0.00013900532 -0.3948281 -7.1311391e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193453 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020502601 estimated relative force accuracy = 6.1742974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.05673396 -3.8231614 -11142.886 -7055.4175 -8977.4089 6.0617765 -3512.4912 3.9875695 -88.164197 -10997.174 -6963.1556 -8860.0137 5.9825083 -3466.5592 3.9354251 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 7.4659455774444136722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 7.4659455774444136722 z final -5.9996238896143596619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 7.4659455774444136722 z final -5.9996238896143596619 5.9996238896143596619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 7.4659455774444136722 z final -5.9996238896143596619 5.9996238896143596619 xy final -0.00013903998306475593696 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 7.4659455774444136722 z final -5.9996238896143596619 5.9996238896143596619 xy final -0.00013903998306475593696 xz final -0.39492655916507196645 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3907980412478124776 8.3907980412478124776 y final -7.4659455774444136722 7.4659455774444136722 z final -5.9996238896143596619 5.9996238896143596619 xy final -0.00013903998306475593696 xz final -0.39492655916507196645 yz final -7.1329174413032052533e-05 remap Changing box ... triclinic box = (-8.390798 -7.4640842 -5.9981281) to (8.390798 7.4640842 5.9981281) with tilt (-0.00013900532 -0.3948281 -7.1311391e-05) triclinic box = (-8.390798 -7.4659456 -5.9981281) to (8.390798 7.4659456 5.9981281) with tilt (-0.00013900532 -0.3948281 -7.1311391e-05) triclinic box = (-8.390798 -7.4659456 -5.9996239) to (8.390798 7.4659456 5.9996239) with tilt (-0.00013900532 -0.3948281 -7.1311391e-05) triclinic box = (-8.390798 -7.4659456 -5.9996239) to (8.390798 7.4659456 5.9996239) with tilt (-0.00013903998 -0.3948281 -7.1311391e-05) triclinic box = (-8.390798 -7.4659456 -5.9996239) to (8.390798 7.4659456 5.9996239) with tilt (-0.00013903998 -0.39492656 -7.1311391e-05) triclinic box = (-8.390798 -7.4659456 -5.9996239) to (8.390798 7.4659456 5.9996239) with tilt (-0.00013903998 -0.39492656 -7.1329174e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192227 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020516496 estimated relative force accuracy = 6.1784819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.062430024 -3.8231003 -11885.233 -7796.7516 -9719.3728 6.0634919 -3513.124 3.9885238 -88.162789 -11729.813 -7694.7955 -9592.2751 5.9842013 -3467.1838 3.936367 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89892 ave 89892 max 89892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89892 Ave neighs/atom = 416.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 7.4678069450777817551 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 7.4678069450777817551 z final -6.0011196821572694304 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 7.4678069450777817551 z final -6.0011196821572694304 6.0011196821572694304 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 7.4678069450777817551 z final -6.0011196821572694304 6.0011196821572694304 xy final -0.00013907464773268529527 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 7.4678069450777817551 z final -6.0011196821572694304 6.0011196821572694304 xy final -0.00013907464773268529527 xz final -0.39502502003746409187 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3928899879048177723 8.3928899879048177723 y final -7.4678069450777817551 7.4678069450777817551 z final -6.0011196821572694304 6.0011196821572694304 xy final -0.00013907464773268529527 xz final -0.39502502003746409187 yz final -7.134695780231477334e-05 remap Changing box ... triclinic box = (-8.39289 -7.4659456 -5.9996239) to (8.39289 7.4659456 5.9996239) with tilt (-0.00013903998 -0.39492656 -7.1329174e-05) triclinic box = (-8.39289 -7.4678069 -5.9996239) to (8.39289 7.4678069 5.9996239) with tilt (-0.00013903998 -0.39492656 -7.1329174e-05) triclinic box = (-8.39289 -7.4678069 -6.0011197) to (8.39289 7.4678069 6.0011197) with tilt (-0.00013903998 -0.39492656 -7.1329174e-05) triclinic box = (-8.39289 -7.4678069 -6.0011197) to (8.39289 7.4678069 6.0011197) with tilt (-0.00013907465 -0.39492656 -7.1329174e-05) triclinic box = (-8.39289 -7.4678069 -6.0011197) to (8.39289 7.4678069 6.0011197) with tilt (-0.00013907465 -0.39502502 -7.1329174e-05) triclinic box = (-8.39289 -7.4678069 -6.0011197) to (8.39289 7.4678069 6.0011197) with tilt (-0.00013907465 -0.39502502 -7.1346958e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191001 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020530399 estimated relative force accuracy = 6.1826688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.068125702 -3.8230314 -12626.445 -8535.813 -10460.323 6.0655821 -3513.5543 3.9895948 -88.161199 -12461.332 -8424.1925 -10323.536 5.9862641 -3467.6085 3.9374239 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 7.4696683127111516143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 7.4696683127111516143 z final -6.0026154747001809753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 7.4696683127111516143 z final -6.0026154747001809753 6.0026154747001809753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 7.4696683127111516143 z final -6.0026154747001809753 6.0026154747001809753 xy final -0.0001391093124006147078 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 7.4696683127111516143 z final -6.0026154747001809753 6.0026154747001809753 xy final -0.0001391093124006147078 xz final -0.39512348090985632831 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.394981934561823067 8.394981934561823067 y final -7.4696683127111516143 7.4696683127111516143 z final -6.0026154747001809753 6.0026154747001809753 xy final -0.0001391093124006147078 xz final -0.39512348090985632831 yz final -7.13647411915975077e-05 remap Changing box ... triclinic box = (-8.3949819 -7.4678069 -6.0011197) to (8.3949819 7.4678069 6.0011197) with tilt (-0.00013907465 -0.39502502 -7.1346958e-05) triclinic box = (-8.3949819 -7.4696683 -6.0011197) to (8.3949819 7.4696683 6.0011197) with tilt (-0.00013907465 -0.39502502 -7.1346958e-05) triclinic box = (-8.3949819 -7.4696683 -6.0026155) to (8.3949819 7.4696683 6.0026155) with tilt (-0.00013907465 -0.39502502 -7.1346958e-05) triclinic box = (-8.3949819 -7.4696683 -6.0026155) to (8.3949819 7.4696683 6.0026155) with tilt (-0.00013910931 -0.39502502 -7.1346958e-05) triclinic box = (-8.3949819 -7.4696683 -6.0026155) to (8.3949819 7.4696683 6.0026155) with tilt (-0.00013910931 -0.39512348 -7.1346958e-05) triclinic box = (-8.3949819 -7.4696683 -6.0026155) to (8.3949819 7.4696683 6.0026155) with tilt (-0.00013910931 -0.39512348 -7.1364741e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189775 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020544311 estimated relative force accuracy = 6.1868582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.0738224 -3.8229599 -13367.29 -9275.5864 -11200.746 6.0663807 -3514.2588 3.9894371 -88.159549 -13192.49 -9154.292 -11054.277 5.9870523 -3468.3038 3.9372683 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 7.4715296803445214735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 7.4715296803445214735 z final -6.0041112672430916319 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 7.4715296803445214735 z final -6.0041112672430916319 6.0041112672430916319 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 7.4715296803445214735 z final -6.0041112672430916319 6.0041112672430916319 xy final -0.00013914397706854409321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 7.4715296803445214735 z final -6.0041112672430916319 6.0041112672430916319 xy final -0.00013914397706854409321 xz final -0.39522194178224856476 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3970738812188283617 8.3970738812188283617 y final -7.4715296803445214735 7.4715296803445214735 z final -6.0041112672430916319 6.0041112672430916319 xy final -0.00013914397706854409321 xz final -0.39522194178224856476 yz final -7.1382524580880242059e-05 remap Changing box ... triclinic box = (-8.3970739 -7.4696683 -6.0026155) to (8.3970739 7.4696683 6.0026155) with tilt (-0.00013910931 -0.39512348 -7.1364741e-05) triclinic box = (-8.3970739 -7.4715297 -6.0026155) to (8.3970739 7.4715297 6.0026155) with tilt (-0.00013910931 -0.39512348 -7.1364741e-05) triclinic box = (-8.3970739 -7.4715297 -6.0041113) to (8.3970739 7.4715297 6.0041113) with tilt (-0.00013910931 -0.39512348 -7.1364741e-05) triclinic box = (-8.3970739 -7.4715297 -6.0041113) to (8.3970739 7.4715297 6.0041113) with tilt (-0.00013914398 -0.39512348 -7.1364741e-05) triclinic box = (-8.3970739 -7.4715297 -6.0041113) to (8.3970739 7.4715297 6.0041113) with tilt (-0.00013914398 -0.39522194 -7.1364741e-05) triclinic box = (-8.3970739 -7.4715297 -6.0041113) to (8.3970739 7.4715297 6.0041113) with tilt (-0.00013914398 -0.39522194 -7.1382525e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020558231 estimated relative force accuracy = 6.1910501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.079519653 -3.8228844 -14107.498 -10014.788 -11940.552 6.0698851 -3514.9174 3.9921268 -88.15781 -13923.018 -9883.8274 -11784.409 5.9905108 -3468.9538 3.9399228 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 7.4733910479778904445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 7.4733910479778904445 z final -6.0056070597860014004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 7.4733910479778904445 z final -6.0056070597860014004 6.0056070597860014004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 7.4733910479778904445 z final -6.0056070597860014004 6.0056070597860014004 xy final -0.00013917864173647345153 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 7.4733910479778904445 z final -6.0056070597860014004 6.0056070597860014004 xy final -0.00013917864173647345153 xz final -0.39532040265464069018 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3991658278758336564 8.3991658278758336564 y final -7.4733910479778904445 7.4733910479778904445 z final -6.0056070597860014004 6.0056070597860014004 xy final -0.00013917864173647345153 xz final -0.39532040265464069018 yz final -7.1400307970162962866e-05 remap Changing box ... triclinic box = (-8.3991658 -7.4715297 -6.0041113) to (8.3991658 7.4715297 6.0041113) with tilt (-0.00013914398 -0.39522194 -7.1382525e-05) triclinic box = (-8.3991658 -7.473391 -6.0041113) to (8.3991658 7.473391 6.0041113) with tilt (-0.00013914398 -0.39522194 -7.1382525e-05) triclinic box = (-8.3991658 -7.473391 -6.0056071) to (8.3991658 7.473391 6.0056071) with tilt (-0.00013914398 -0.39522194 -7.1382525e-05) triclinic box = (-8.3991658 -7.473391 -6.0056071) to (8.3991658 7.473391 6.0056071) with tilt (-0.00013917864 -0.39522194 -7.1382525e-05) triclinic box = (-8.3991658 -7.473391 -6.0056071) to (8.3991658 7.473391 6.0056071) with tilt (-0.00013917864 -0.3953204 -7.1382525e-05) triclinic box = (-8.3991658 -7.473391 -6.0056071) to (8.3991658 7.473391 6.0056071) with tilt (-0.00013917864 -0.3953204 -7.1400308e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187324 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020572159 estimated relative force accuracy = 6.1952444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.085221622 -3.822799 -14844.917 -10752.697 -12678.008 6.0697259 -3514.8673 3.9924078 -88.155841 -14650.794 -10612.087 -12512.221 5.9903537 -3468.9043 3.9402001 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 7.4752524156112603038 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 7.4752524156112603038 z final -6.0071028523289129453 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 7.4752524156112603038 z final -6.0071028523289129453 6.0071028523289129453 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 7.4752524156112603038 z final -6.0071028523289129453 6.0071028523289129453 xy final -0.00013921330640440286405 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 7.4752524156112603038 z final -6.0071028523289129453 6.0071028523289129453 xy final -0.00013921330640440286405 xz final -0.39541886352703287111 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4012577745328389511 8.4012577745328389511 y final -7.4752524156112603038 7.4752524156112603038 z final -6.0071028523289129453 6.0071028523289129453 xy final -0.00013921330640440286405 xz final -0.39541886352703287111 yz final -7.1418091359445697226e-05 remap Changing box ... triclinic box = (-8.4012578 -7.473391 -6.0056071) to (8.4012578 7.473391 6.0056071) with tilt (-0.00013917864 -0.3953204 -7.1400308e-05) triclinic box = (-8.4012578 -7.4752524 -6.0056071) to (8.4012578 7.4752524 6.0056071) with tilt (-0.00013917864 -0.3953204 -7.1400308e-05) triclinic box = (-8.4012578 -7.4752524 -6.0071029) to (8.4012578 7.4752524 6.0071029) with tilt (-0.00013917864 -0.3953204 -7.1400308e-05) triclinic box = (-8.4012578 -7.4752524 -6.0071029) to (8.4012578 7.4752524 6.0071029) with tilt (-0.00013921331 -0.3953204 -7.1400308e-05) triclinic box = (-8.4012578 -7.4752524 -6.0071029) to (8.4012578 7.4752524 6.0071029) with tilt (-0.00013921331 -0.39541886 -7.1400308e-05) triclinic box = (-8.4012578 -7.4752524 -6.0071029) to (8.4012578 7.4752524 6.0071029) with tilt (-0.00013921331 -0.39541886 -7.1418091e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186099 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020586095 estimated relative force accuracy = 6.1994413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.090920248 -3.8227125 -15583.476 -11490.1 -13416.173 6.0724429 -3515.5318 3.9938328 -88.153845 -15379.695 -11339.847 -13240.733 5.9930352 -3469.5602 3.9416066 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 7.477113783244630163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 7.477113783244630163 z final -6.0085986448718236019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 7.477113783244630163 z final -6.0085986448718236019 6.0085986448718236019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 7.477113783244630163 z final -6.0085986448718236019 6.0085986448718236019 xy final -0.00013924797107233224946 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 7.477113783244630163 z final -6.0085986448718236019 6.0085986448718236019 xy final -0.00013924797107233224946 xz final -0.39551732439942510755 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4033497211898442458 8.4033497211898442458 y final -7.477113783244630163 7.477113783244630163 z final -6.0085986448718236019 6.0085986448718236019 xy final -0.00013924797107233224946 xz final -0.39551732439942510755 yz final -7.1435874748728445138e-05 remap Changing box ... triclinic box = (-8.4033497 -7.4752524 -6.0071029) to (8.4033497 7.4752524 6.0071029) with tilt (-0.00013921331 -0.39541886 -7.1418091e-05) triclinic box = (-8.4033497 -7.4771138 -6.0071029) to (8.4033497 7.4771138 6.0071029) with tilt (-0.00013921331 -0.39541886 -7.1418091e-05) triclinic box = (-8.4033497 -7.4771138 -6.0085986) to (8.4033497 7.4771138 6.0085986) with tilt (-0.00013921331 -0.39541886 -7.1418091e-05) triclinic box = (-8.4033497 -7.4771138 -6.0085986) to (8.4033497 7.4771138 6.0085986) with tilt (-0.00013924797 -0.39541886 -7.1418091e-05) triclinic box = (-8.4033497 -7.4771138 -6.0085986) to (8.4033497 7.4771138 6.0085986) with tilt (-0.00013924797 -0.39551732 -7.1418091e-05) triclinic box = (-8.4033497 -7.4771138 -6.0085986) to (8.4033497 7.4771138 6.0085986) with tilt (-0.00013924797 -0.39551732 -7.1435875e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184873 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020600039 estimated relative force accuracy = 6.2036406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.096618644 -3.8226222 -16321.45 -12227.081 -14153.743 6.0728626 -3516.1824 3.9940129 -88.151763 -16108.018 -12067.191 -13968.658 5.9934494 -3470.2022 3.9417843 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 7.4789751508779982458 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 7.4789751508779982458 z final -6.0100944374147333704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 7.4789751508779982458 z final -6.0100944374147333704 6.0100944374147333704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 7.4789751508779982458 z final -6.0100944374147333704 6.0100944374147333704 xy final -0.00013928263574026160778 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 7.4789751508779982458 z final -6.0100944374147333704 6.0100944374147333704 xy final -0.00013928263574026160778 xz final -0.39561578527181723297 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4054416678468495405 8.4054416678468495405 y final -7.4789751508779982458 7.4789751508779982458 z final -6.0100944374147333704 6.0100944374147333704 xy final -0.00013928263574026160778 xz final -0.39561578527181723297 yz final -7.1453658138011165945e-05 remap Changing box ... triclinic box = (-8.4054417 -7.4771138 -6.0085986) to (8.4054417 7.4771138 6.0085986) with tilt (-0.00013924797 -0.39551732 -7.1435875e-05) triclinic box = (-8.4054417 -7.4789752 -6.0085986) to (8.4054417 7.4789752 6.0085986) with tilt (-0.00013924797 -0.39551732 -7.1435875e-05) triclinic box = (-8.4054417 -7.4789752 -6.0100944) to (8.4054417 7.4789752 6.0100944) with tilt (-0.00013924797 -0.39551732 -7.1435875e-05) triclinic box = (-8.4054417 -7.4789752 -6.0100944) to (8.4054417 7.4789752 6.0100944) with tilt (-0.00013928264 -0.39551732 -7.1435875e-05) triclinic box = (-8.4054417 -7.4789752 -6.0100944) to (8.4054417 7.4789752 6.0100944) with tilt (-0.00013928264 -0.39561579 -7.1435875e-05) triclinic box = (-8.4054417 -7.4789752 -6.0100944) to (8.4054417 7.4789752 6.0100944) with tilt (-0.00013928264 -0.39561579 -7.1453658e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183648 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020613992 estimated relative force accuracy = 6.2078424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.10231778 -3.8225272 -17058.734 -12963.193 -14890.598 6.0771006 -3516.9017 3.9962683 -88.149572 -16835.662 -12793.677 -14695.878 5.997632 -3470.9121 3.9440102 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 7.4808365185113681051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 7.4808365185113681051 z final -6.0115902299576449153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 7.4808365185113681051 z final -6.0115902299576449153 6.0115902299576449153 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 7.4808365185113681051 z final -6.0115902299576449153 6.0115902299576449153 xy final -0.0001393173004081910203 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 7.4808365185113681051 z final -6.0115902299576449153 6.0115902299576449153 xy final -0.0001393173004081910203 xz final -0.39571424614420946941 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4075336145038548352 8.4075336145038548352 y final -7.4808365185113681051 7.4808365185113681051 z final -6.0115902299576449153 6.0115902299576449153 xy final -0.0001393173004081910203 xz final -0.39571424614420946941 yz final -7.1471441527293900304e-05 remap Changing box ... triclinic box = (-8.4075336 -7.4789752 -6.0100944) to (8.4075336 7.4789752 6.0100944) with tilt (-0.00013928264 -0.39561579 -7.1453658e-05) triclinic box = (-8.4075336 -7.4808365 -6.0100944) to (8.4075336 7.4808365 6.0100944) with tilt (-0.00013928264 -0.39561579 -7.1453658e-05) triclinic box = (-8.4075336 -7.4808365 -6.0115902) to (8.4075336 7.4808365 6.0115902) with tilt (-0.00013928264 -0.39561579 -7.1453658e-05) triclinic box = (-8.4075336 -7.4808365 -6.0115902) to (8.4075336 7.4808365 6.0115902) with tilt (-0.0001393173 -0.39561579 -7.1453658e-05) triclinic box = (-8.4075336 -7.4808365 -6.0115902) to (8.4075336 7.4808365 6.0115902) with tilt (-0.0001393173 -0.39571425 -7.1453658e-05) triclinic box = (-8.4075336 -7.4808365 -6.0115902) to (8.4075336 7.4808365 6.0115902) with tilt (-0.0001393173 -0.39571425 -7.1471442e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182422 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020627952 estimated relative force accuracy = 6.2120466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.10801718 -3.822427 -17795.167 -13698.641 -15626.599 6.0768927 -3517.5802 3.9963633 -88.147261 -17562.465 -13519.507 -15422.254 5.9974268 -3471.5817 3.9441039 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 7.4826978861447361879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 7.4826978861447361879 z final -6.0130860225005546837 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 7.4826978861447361879 z final -6.0130860225005546837 6.0130860225005546837 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 7.4826978861447361879 z final -6.0130860225005546837 6.0130860225005546837 xy final -0.00013935196507612037861 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 7.4826978861447361879 z final -6.0130860225005546837 6.0130860225005546837 xy final -0.00013935196507612037861 xz final -0.39581270701660159483 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.4096255611608583536 8.4096255611608583536 y final -7.4826978861447361879 7.4826978861447361879 z final -6.0130860225005546837 6.0130860225005546837 xy final -0.00013935196507612037861 xz final -0.39581270701660159483 yz final -7.1489224916576621111e-05 remap Changing box ... triclinic box = (-8.4096256 -7.4808365 -6.0115902) to (8.4096256 7.4808365 6.0115902) with tilt (-0.0001393173 -0.39571425 -7.1471442e-05) triclinic box = (-8.4096256 -7.4826979 -6.0115902) to (8.4096256 7.4826979 6.0115902) with tilt (-0.0001393173 -0.39571425 -7.1471442e-05) triclinic box = (-8.4096256 -7.4826979 -6.013086) to (8.4096256 7.4826979 6.013086) with tilt (-0.0001393173 -0.39571425 -7.1471442e-05) triclinic box = (-8.4096256 -7.4826979 -6.013086) to (8.4096256 7.4826979 6.013086) with tilt (-0.00013935197 -0.39571425 -7.1471442e-05) triclinic box = (-8.4096256 -7.4826979 -6.013086) to (8.4096256 7.4826979 6.013086) with tilt (-0.00013935197 -0.39581271 -7.1471442e-05) triclinic box = (-8.4096256 -7.4826979 -6.013086) to (8.4096256 7.4826979 6.013086) with tilt (-0.00013935197 -0.39581271 -7.1489225e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181197 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020641921 estimated relative force accuracy = 6.2162533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0.11371444 -3.8223196 -18529.674 -14433.293 -16361.226 6.0795255 -3517.4513 3.9988449 -88.144784 -18287.367 -14244.553 -16147.275 6.0000252 -3471.4545 3.9465531 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89568 ave 89568 max 89568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89568 Ave neighs/atom = 414.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 103.75773445352599822 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.363602734706745423 $(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 -8.363602734706745423 8.363602734706745423 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 -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 $(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 -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 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 -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 $(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 -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 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 -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final -0.00013858934238167395364 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final -0.00013858934238167395364 xz final -0.39364656782397350332 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.363602734706745423 8.363602734706745423 y final -7.4417477982106126078 7.4417477982106126078 z final -5.9801785865565229017 5.9801785865565229017 xy final -0.00013858934238167395364 xz final -0.39364656782397350332 yz final -7.109799035235656007e-05 remap Changing box ... triclinic box = (-8.3636027 -7.4826979 -6.013086) to (8.3636027 7.4826979 6.013086) with tilt (-0.00013935197 -0.39581271 -7.1489225e-05) triclinic box = (-8.3636027 -7.4417478 -6.013086) to (8.3636027 7.4417478 6.013086) with tilt (-0.00013935197 -0.39581271 -7.1489225e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013935197 -0.39581271 -7.1489225e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39581271 -7.1489225e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39364657 -7.1489225e-05) triclinic box = (-8.3636027 -7.4417478 -5.9801786) to (8.3636027 7.4417478 5.9801786) with tilt (-0.00013858934 -0.39364657 -7.109799e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208169 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020336501 estimated relative force accuracy = 6.1242768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1885 0 -3.8235564 -2184.4665 1892.3444 -23.275461 6.0387054 -3505.4095 3.9729741 -88.173306 -2155.9008 1867.5987 -22.971094 5.9597389 -3459.5702 3.9210206 1914 0 -3.8236359 2.8530022 6.2852243 4.4044369 0.11960053 -2.6432984 -0.026428742 -88.17514 2.8156943 6.2030341 4.3468413 0.11803654 -2.6087327 -0.02608314 Loop time of 0.165021 on 1 procs for 29 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1733061972006 -88.1751399589575 -88.1751399589575 Force two-norm initial, final = 243.72867 0.0077706498 Force max component initial, final = 209.95531 0.0057567761 Final line search alpha, max atom move = 0.0086850999 4.9998176e-05 Iterations, force evaluations = 29 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060655 | 0.060655 | 0.060655 | 0.0 | 36.76 Bond | 0.0028592 | 0.0028592 | 0.0028592 | 0.0 | 1.73 Kspace | 0.036677 | 0.036677 | 0.036677 | 0.0 | 22.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006747 | 0.0006747 | 0.0006747 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7694e-05 | 2.7694e-05 | 2.7694e-05 | 0.0 | 0.02 Other | | 0.06413 | | | 38.86 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210637 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020293577 estimated relative force accuracy = 6.1113505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1914 0.074358046 -3.8236359 0.059114437 -0.078690669 -0.040176951 0.11965817 -0.036349693 -0.026410523 -88.17514 0.058341413 -0.077661653 -0.039651568 0.11809343 -0.035874358 -0.026065159 2000 0.0047943169 -3.8236955 -2379.9399 -204.61444 -1262.3118 2.4363626 -1829.6069 1.5729196 -88.176513 -2348.818 -201.93876 -1245.8049 2.4045029 -1805.6816 1.552351 2163 0.00079678719 -3.8237417 -3706.9635 8.8443286 -1575.8418 2.4345321 -3451.4868 1.571245 -88.17758 -3658.4885 8.7286736 -1555.2349 2.4026963 -3406.3527 1.5506983 Loop time of 0.754982 on 1 procs for 249 steps with 216 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 = -88.1751399347424 -88.1775785227009 -88.1775795744165 Force two-norm initial, final = 22.27607 0.22607509 Force max component initial, final = 1.7147373 0.018374349 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 249 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45649 | 0.45649 | 0.45649 | 0.0 | 60.46 Bond | 0.019692 | 0.019692 | 0.019692 | 0.0 | 2.61 Kspace | 0.27211 | 0.27211 | 0.27211 | 0.0 | 36.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051394 | 0.0051394 | 0.0051394 | 0.0 | 0.68 Output | 2.6499e-05 | 2.6499e-05 | 2.6499e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001522 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 420.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 9 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3536445431045471821 variable xhi_orig string $(xhi) variable xhi_orig string 8.3536445431045471821 variable ylo_orig string $(ylo) variable ylo_orig string -7.4497969332679572219 variable yhi_orig string $(yhi) variable yhi_orig string 7.4497969332679572219 variable zlo_orig string $(zlo) variable zlo_orig string -5.9802489521158790353 variable zhi_orig string $(zhi) variable zhi_orig string 5.9802489521158790353 variable xy_orig string $(xy) variable xy_orig string -5.6111283410923186996e-05 variable xz_orig string $(xz) variable xz_orig string -0.43987914299722880029 variable yz_orig string $(yz) variable yz_orig string -2.797246715412539679e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 7.4125479486016176978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 7.4125479486016176978 z final -5.950347707355299498 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 7.4125479486016176978 z final -5.950347707355299498 5.950347707355299498 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 7.4125479486016176978 z final -5.950347707355299498 5.950347707355299498 xy final -5.5830726993868573602e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 7.4125479486016176978 z final -5.950347707355299498 5.950347707355299498 xy final -5.5830726993868573602e-05 xz final -0.43767974728224268155 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3118763203890235758 8.3118763203890235758 y final -7.4125479486016176978 7.4125479486016176978 z final -5.950347707355299498 5.950347707355299498 xy final -5.5830726993868573602e-05 xz final -0.43767974728224268155 yz final -2.7832604818354769196e-05 remap Changing box ... triclinic box = (-8.3118763 -7.4497969 -5.980249) to (8.3118763 7.4497969 5.980249) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.3118763 -7.4125479 -5.980249) to (8.3118763 7.4125479 5.980249) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.3118763 -7.4125479 -5.9503477) to (8.3118763 7.4125479 5.9503477) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.3118763 -7.4125479 -5.9503477) to (8.3118763 7.4125479 5.9503477) with tilt (-5.5830727e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.3118763 -7.4125479 -5.9503477) to (8.3118763 7.4125479 5.9503477) with tilt (-5.5830727e-05 -0.43767975 -2.7972467e-05) triclinic box = (-8.3118763 -7.4125479 -5.9503477) to (8.3118763 7.4125479 5.9503477) with tilt (-5.5830727e-05 -0.43767975 -2.7832605e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235163 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020020135 estimated relative force accuracy = 6.0290042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.11489907 -3.8230334 11460.02 15164.09 13587.212 2.4196465 -3444.9661 1.5615912 -88.161246 11310.161 14965.793 13409.536 2.3880055 -3399.9172 1.5411707 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13228.496426636711476 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 -8.3139647315248002002 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 7.4144103978349340522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 7.4144103978349340522 z final -5.9518427695933286969 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 7.4144103978349340522 z final -5.9518427695933286969 5.9518427695933286969 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 7.4144103978349340522 z final -5.9518427695933286969 5.9518427695933286969 xy final -5.58447548147213019e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 7.4144103978349340522 z final -5.9518427695933286969 5.9518427695933286969 xy final -5.58447548147213019e-05 xz final -0.43778971706799196806 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3139647315248002002 8.3139647315248002002 y final -7.4144103978349340522 7.4144103978349340522 z final -5.9518427695933286969 5.9518427695933286969 xy final -5.58447548147213019e-05 xz final -0.43778971706799196806 yz final -2.7839597935143301931e-05 remap Changing box ... triclinic box = (-8.3139647 -7.4125479 -5.9503477) to (8.3139647 7.4125479 5.9503477) with tilt (-5.5830727e-05 -0.43767975 -2.7832605e-05) triclinic box = (-8.3139647 -7.4144104 -5.9503477) to (8.3139647 7.4144104 5.9503477) with tilt (-5.5830727e-05 -0.43767975 -2.7832605e-05) triclinic box = (-8.3139647 -7.4144104 -5.9518428) to (8.3139647 7.4144104 5.9518428) with tilt (-5.5830727e-05 -0.43767975 -2.7832605e-05) triclinic box = (-8.3139647 -7.4144104 -5.9518428) to (8.3139647 7.4144104 5.9518428) with tilt (-5.5844755e-05 -0.43767975 -2.7832605e-05) triclinic box = (-8.3139647 -7.4144104 -5.9518428) to (8.3139647 7.4144104 5.9518428) with tilt (-5.5844755e-05 -0.43778972 -2.7832605e-05) triclinic box = (-8.3139647 -7.4144104 -5.9518428) to (8.3139647 7.4144104 5.9518428) with tilt (-5.5844755e-05 -0.43778972 -2.7839598e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233936 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020033729 estimated relative force accuracy = 6.0330981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.10916438 -3.8231142 10694.411 14400.105 12821.659 2.4215278 -3445.0725 1.5623825 -88.163109 10554.563 14211.799 12653.994 2.3898622 -3400.0222 1.5419516 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12473.45175576604197 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 -8.3160531426605768246 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 7.4162728470682521831 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 7.4162728470682521831 z final -5.9533378318313578959 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 7.4162728470682521831 z final -5.9533378318313578959 5.9533378318313578959 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 7.4162728470682521831 z final -5.9533378318313578959 5.9533378318313578959 xy final -5.5858782635574036975e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 7.4162728470682521831 z final -5.9533378318313578959 5.9533378318313578959 xy final -5.5858782635574036975e-05 xz final -0.43789968685374131008 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3160531426605768246 8.3160531426605768246 y final -7.4162728470682521831 7.4162728470682521831 z final -5.9533378318313578959 5.9533378318313578959 xy final -5.5858782635574036975e-05 xz final -0.43789968685374131008 yz final -2.7846591051931834666e-05 remap Changing box ... triclinic box = (-8.3160531 -7.4144104 -5.9518428) to (8.3160531 7.4144104 5.9518428) with tilt (-5.5844755e-05 -0.43778972 -2.7839598e-05) triclinic box = (-8.3160531 -7.4162728 -5.9518428) to (8.3160531 7.4162728 5.9518428) with tilt (-5.5844755e-05 -0.43778972 -2.7839598e-05) triclinic box = (-8.3160531 -7.4162728 -5.9533378) to (8.3160531 7.4162728 5.9533378) with tilt (-5.5844755e-05 -0.43778972 -2.7839598e-05) triclinic box = (-8.3160531 -7.4162728 -5.9533378) to (8.3160531 7.4162728 5.9533378) with tilt (-5.5858783e-05 -0.43778972 -2.7839598e-05) triclinic box = (-8.3160531 -7.4162728 -5.9533378) to (8.3160531 7.4162728 5.9533378) with tilt (-5.5858783e-05 -0.43789969 -2.7839598e-05) triclinic box = (-8.3160531 -7.4162728 -5.9533378) to (8.3160531 7.4162728 5.9533378) with tilt (-5.5858783e-05 -0.43789969 -2.7846591e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28859649 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027586797 estimated relative force accuracy = 8.3076819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.1034592 -3.8231925 9928.9989 13635.983 12056.673 2.4232884 -3445.7095 1.563614 -88.164913 9799.1601 13457.669 11899.011 2.3915997 -3400.6508 1.543167 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11718.613504161445235 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 -8.318141553796353449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 7.4181352963015685376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 7.4181352963015685376 z final -5.9548328940693870948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 7.4181352963015685376 z final -5.9548328940693870948 5.9548328940693870948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 7.4181352963015685376 z final -5.9548328940693870948 5.9548328940693870948 xy final -5.5872810456426765273e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 7.4181352963015685376 z final -5.9548328940693870948 5.9548328940693870948 xy final -5.5872810456426765273e-05 xz final -0.43800965663949059659 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.318141553796353449 8.318141553796353449 y final -7.4181352963015685376 7.4181352963015685376 z final -5.9548328940693870948 5.9548328940693870948 xy final -5.5872810456426765273e-05 xz final -0.43800965663949059659 yz final -2.7853584168720364012e-05 remap Changing box ... triclinic box = (-8.3181416 -7.4162728 -5.9533378) to (8.3181416 7.4162728 5.9533378) with tilt (-5.5858783e-05 -0.43789969 -2.7846591e-05) triclinic box = (-8.3181416 -7.4181353 -5.9533378) to (8.3181416 7.4181353 5.9533378) with tilt (-5.5858783e-05 -0.43789969 -2.7846591e-05) triclinic box = (-8.3181416 -7.4181353 -5.9548329) to (8.3181416 7.4181353 5.9548329) with tilt (-5.5858783e-05 -0.43789969 -2.7846591e-05) triclinic box = (-8.3181416 -7.4181353 -5.9548329) to (8.3181416 7.4181353 5.9548329) with tilt (-5.587281e-05 -0.43789969 -2.7846591e-05) triclinic box = (-8.3181416 -7.4181353 -5.9548329) to (8.3181416 7.4181353 5.9548329) with tilt (-5.587281e-05 -0.43800966 -2.7846591e-05) triclinic box = (-8.3181416 -7.4181353 -5.9548329) to (8.3181416 7.4181353 5.9548329) with tilt (-5.587281e-05 -0.43800966 -2.7853584e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231482 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020060943 estimated relative force accuracy = 6.0412933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.097700219 -3.8232595 9165.9922 12873.291 11293.593 2.4232185 -3445.6544 1.5629474 -88.16646 9046.131 12704.95 11145.909 2.3915307 -3400.5965 1.5425091 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10965.663457810829641 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 -8.3202299649321282971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 7.4199977455348857802 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 7.4199977455348857802 z final -5.9563279563074154055 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 7.4199977455348857802 z final -5.9563279563074154055 5.9563279563074154055 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 7.4199977455348857802 z final -5.9563279563074154055 5.9563279563074154055 xy final -5.5886838277279493571e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 7.4199977455348857802 z final -5.9563279563074154055 5.9563279563074154055 xy final -5.5886838277279493571e-05 xz final -0.43811962642523988309 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3202299649321282971 8.3202299649321282971 y final -7.4199977455348857802 7.4199977455348857802 z final -5.9563279563074154055 5.9563279563074154055 xy final -5.5886838277279493571e-05 xz final -0.43811962642523988309 yz final -2.7860577285508896747e-05 remap Changing box ... triclinic box = (-8.32023 -7.4181353 -5.9548329) to (8.32023 7.4181353 5.9548329) with tilt (-5.587281e-05 -0.43800966 -2.7853584e-05) triclinic box = (-8.32023 -7.4199977 -5.9548329) to (8.32023 7.4199977 5.9548329) with tilt (-5.587281e-05 -0.43800966 -2.7853584e-05) triclinic box = (-8.32023 -7.4199977 -5.956328) to (8.32023 7.4199977 5.956328) with tilt (-5.587281e-05 -0.43800966 -2.7853584e-05) triclinic box = (-8.32023 -7.4199977 -5.956328) to (8.32023 7.4199977 5.956328) with tilt (-5.5886838e-05 -0.43800966 -2.7853584e-05) triclinic box = (-8.32023 -7.4199977 -5.956328) to (8.32023 7.4199977 5.956328) with tilt (-5.5886838e-05 -0.43811963 -2.7853584e-05) triclinic box = (-8.32023 -7.4199977 -5.956328) to (8.32023 7.4199977 5.956328) with tilt (-5.5886838e-05 -0.43811963 -2.7860577e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230256 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020074562 estimated relative force accuracy = 6.0453946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.09196547 -3.8233197 8404.9012 12110.434 10531.583 2.4237366 -3444.1973 1.5645311 -88.167848 8294.9926 11952.069 10393.864 2.392042 -3399.1585 1.5440721 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10213.642057422521248 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 -8.3223183760679049215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 7.4218601947682021347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 7.4218601947682021347 z final -5.9578230185454446044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 7.4218601947682021347 z final -5.9578230185454446044 5.9578230185454446044 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 7.4218601947682021347 z final -5.9578230185454446044 5.9578230185454446044 xy final -5.5900866098132221869e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 7.4218601947682021347 z final -5.9578230185454446044 5.9578230185454446044 xy final -5.5900866098132221869e-05 xz final -0.4382295962109891696 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3223183760679049215 8.3223183760679049215 y final -7.4218601947682021347 7.4218601947682021347 z final -5.9578230185454446044 5.9578230185454446044 xy final -5.5900866098132221869e-05 xz final -0.4382295962109891696 yz final -2.7867570402297426094e-05 remap Changing box ... triclinic box = (-8.3223184 -7.4199977 -5.956328) to (8.3223184 7.4199977 5.956328) with tilt (-5.5886838e-05 -0.43811963 -2.7860577e-05) triclinic box = (-8.3223184 -7.4218602 -5.956328) to (8.3223184 7.4218602 5.956328) with tilt (-5.5886838e-05 -0.43811963 -2.7860577e-05) triclinic box = (-8.3223184 -7.4218602 -5.957823) to (8.3223184 7.4218602 5.957823) with tilt (-5.5886838e-05 -0.43811963 -2.7860577e-05) triclinic box = (-8.3223184 -7.4218602 -5.957823) to (8.3223184 7.4218602 5.957823) with tilt (-5.5900866e-05 -0.43811963 -2.7860577e-05) triclinic box = (-8.3223184 -7.4218602 -5.957823) to (8.3223184 7.4218602 5.957823) with tilt (-5.5900866e-05 -0.4382296 -2.7860577e-05) triclinic box = (-8.3223184 -7.4218602 -5.957823) to (8.3223184 7.4218602 5.957823) with tilt (-5.5900866e-05 -0.4382296 -2.786757e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229029 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020088189 estimated relative force accuracy = 6.0494984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.086231055 -3.8233834 7641.8706 11348.336 9768.8734 2.425234 -3444.7273 1.5639462 -88.169317 7541.9399 11199.937 9641.1285 2.3935199 -3399.6815 1.5434949 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91800 ave 91800 max 91800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91800 Ave neighs/atom = 425 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9461.0018265022972628 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 -8.3244067872036815459 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 7.4237226440015193774 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 7.4237226440015193774 z final -5.9593180807834738033 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 7.4237226440015193774 z final -5.9593180807834738033 5.9593180807834738033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 7.4237226440015193774 z final -5.9593180807834738033 5.9593180807834738033 xy final -5.5914893918984956943e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 7.4237226440015193774 z final -5.9593180807834738033 5.9593180807834738033 xy final -5.5914893918984956943e-05 xz final -0.43833956599673851162 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3244067872036815459 8.3244067872036815459 y final -7.4237226440015193774 7.4237226440015193774 z final -5.9593180807834738033 5.9593180807834738033 xy final -5.5914893918984956943e-05 xz final -0.43833956599673851162 yz final -2.7874563519085958829e-05 remap Changing box ... triclinic box = (-8.3244068 -7.4218602 -5.957823) to (8.3244068 7.4218602 5.957823) with tilt (-5.5900866e-05 -0.4382296 -2.786757e-05) triclinic box = (-8.3244068 -7.4237226 -5.957823) to (8.3244068 7.4237226 5.957823) with tilt (-5.5900866e-05 -0.4382296 -2.786757e-05) triclinic box = (-8.3244068 -7.4237226 -5.9593181) to (8.3244068 7.4237226 5.9593181) with tilt (-5.5900866e-05 -0.4382296 -2.786757e-05) triclinic box = (-8.3244068 -7.4237226 -5.9593181) to (8.3244068 7.4237226 5.9593181) with tilt (-5.5914894e-05 -0.4382296 -2.786757e-05) triclinic box = (-8.3244068 -7.4237226 -5.9593181) to (8.3244068 7.4237226 5.9593181) with tilt (-5.5914894e-05 -0.43833957 -2.786757e-05) triclinic box = (-8.3244068 -7.4237226 -5.9593181) to (8.3244068 7.4237226 5.9593181) with tilt (-5.5914894e-05 -0.43833957 -2.7874564e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227803 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020101824 estimated relative force accuracy = 6.0536046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.080496727 -3.8234374 6880.7795 10587.163 9007.9726 2.4250791 -3445.0338 1.5644679 -88.170561 6790.8014 10448.717 8890.1778 2.393367 -3399.984 1.5440097 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8709.8988402653540106 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 -8.3264951983394581703 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 7.42558509323483662 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 7.42558509323483662 z final -5.9608131430215030022 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 7.42558509323483662 z final -5.9608131430215030022 5.9608131430215030022 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 7.42558509323483662 z final -5.9608131430215030022 5.9608131430215030022 xy final -5.5928921739837685241e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 7.42558509323483662 z final -5.9608131430215030022 5.9608131430215030022 xy final -5.5928921739837685241e-05 xz final -0.43844953578248779813 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3264951983394581703 8.3264951983394581703 y final -7.42558509323483662 7.42558509323483662 z final -5.9608131430215030022 5.9608131430215030022 xy final -5.5928921739837685241e-05 xz final -0.43844953578248779813 yz final -2.7881556635874491564e-05 remap Changing box ... triclinic box = (-8.3264952 -7.4237226 -5.9593181) to (8.3264952 7.4237226 5.9593181) with tilt (-5.5914894e-05 -0.43833957 -2.7874564e-05) triclinic box = (-8.3264952 -7.4255851 -5.9593181) to (8.3264952 7.4255851 5.9593181) with tilt (-5.5914894e-05 -0.43833957 -2.7874564e-05) triclinic box = (-8.3264952 -7.4255851 -5.9608131) to (8.3264952 7.4255851 5.9608131) with tilt (-5.5914894e-05 -0.43833957 -2.7874564e-05) triclinic box = (-8.3264952 -7.4255851 -5.9608131) to (8.3264952 7.4255851 5.9608131) with tilt (-5.5928922e-05 -0.43833957 -2.7874564e-05) triclinic box = (-8.3264952 -7.4255851 -5.9608131) to (8.3264952 7.4255851 5.9608131) with tilt (-5.5928922e-05 -0.43844954 -2.7874564e-05) triclinic box = (-8.3264952 -7.4255851 -5.9608131) to (8.3264952 7.4255851 5.9608131) with tilt (-5.5928922e-05 -0.43844954 -2.7881557e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226576 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020115468 estimated relative force accuracy = 6.0577133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.074760842 -3.8234912 6119.2924 9826.5678 8246.7778 2.4262504 -3445.522 1.5642105 -88.171803 6039.2721 9698.0684 8138.9369 2.394523 -3400.4658 1.5437558 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7958.7591183975509921 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 -8.3285836094752330183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 7.4274475424681529745 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 7.4274475424681529745 z final -5.9623082052595313129 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 7.4274475424681529745 z final -5.9623082052595313129 5.9623082052595313129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 7.4274475424681529745 z final -5.9623082052595313129 5.9623082052595313129 xy final -5.5942949560690420315e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 7.4274475424681529745 z final -5.9623082052595313129 5.9623082052595313129 xy final -5.5942949560690420315e-05 xz final -0.43855950556823714015 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3285836094752330183 8.3285836094752330183 y final -7.4274475424681529745 7.4274475424681529745 z final -5.9623082052595313129 5.9623082052595313129 xy final -5.5942949560690420315e-05 xz final -0.43855950556823714015 yz final -2.7888549752663020911e-05 remap Changing box ... triclinic box = (-8.3285836 -7.4255851 -5.9608131) to (8.3285836 7.4255851 5.9608131) with tilt (-5.5928922e-05 -0.43844954 -2.7881557e-05) triclinic box = (-8.3285836 -7.4274475 -5.9608131) to (8.3285836 7.4274475 5.9608131) with tilt (-5.5928922e-05 -0.43844954 -2.7881557e-05) triclinic box = (-8.3285836 -7.4274475 -5.9623082) to (8.3285836 7.4274475 5.9623082) with tilt (-5.5928922e-05 -0.43844954 -2.7881557e-05) triclinic box = (-8.3285836 -7.4274475 -5.9623082) to (8.3285836 7.4274475 5.9623082) with tilt (-5.594295e-05 -0.43844954 -2.7881557e-05) triclinic box = (-8.3285836 -7.4274475 -5.9623082) to (8.3285836 7.4274475 5.9623082) with tilt (-5.594295e-05 -0.43855951 -2.7881557e-05) triclinic box = (-8.3285836 -7.4274475 -5.9623082) to (8.3285836 7.4274475 5.9623082) with tilt (-5.594295e-05 -0.43855951 -2.788855e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922535 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020129119 estimated relative force accuracy = 6.0618244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.069024352 -3.8235408 5358.4945 9066.7134 7486.3282 2.4269064 -3446.0968 1.5661868 -88.172946 5288.4229 8948.1504 7388.4315 2.3951704 -3401.0331 1.5457062 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7208.334954392619693 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 -8.3306720206110096427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 7.4293099917014702172 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 7.4293099917014702172 z final -5.9638032674975605119 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 7.4293099917014702172 z final -5.9638032674975605119 5.9638032674975605119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 7.4293099917014702172 z final -5.9638032674975605119 5.9638032674975605119 xy final -5.5956977381543148613e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 7.4293099917014702172 z final -5.9638032674975605119 5.9638032674975605119 xy final -5.5956977381543148613e-05 xz final -0.43866947535398642666 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3306720206110096427 8.3306720206110096427 y final -7.4293099917014702172 7.4293099917014702172 z final -5.9638032674975605119 5.9638032674975605119 xy final -5.5956977381543148613e-05 xz final -0.43866947535398642666 yz final -2.7895542869451550258e-05 remap Changing box ... triclinic box = (-8.330672 -7.4274475 -5.9623082) to (8.330672 7.4274475 5.9623082) with tilt (-5.594295e-05 -0.43855951 -2.788855e-05) triclinic box = (-8.330672 -7.42931 -5.9623082) to (8.330672 7.42931 5.9623082) with tilt (-5.594295e-05 -0.43855951 -2.788855e-05) triclinic box = (-8.330672 -7.42931 -5.9638033) to (8.330672 7.42931 5.9638033) with tilt (-5.594295e-05 -0.43855951 -2.788855e-05) triclinic box = (-8.330672 -7.42931 -5.9638033) to (8.330672 7.42931 5.9638033) with tilt (-5.5956977e-05 -0.43855951 -2.788855e-05) triclinic box = (-8.330672 -7.42931 -5.9638033) to (8.330672 7.42931 5.9638033) with tilt (-5.5956977e-05 -0.43866948 -2.788855e-05) triclinic box = (-8.330672 -7.42931 -5.9638033) to (8.330672 7.42931 5.9638033) with tilt (-5.5956977e-05 -0.43866948 -2.7895543e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224123 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020142779 estimated relative force accuracy = 6.0659381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.063288717 -3.8235849 4598.6028 8307.6515 6726.7506 2.4282119 -3446.6022 1.5655876 -88.173963 4538.4681 8199.0145 6638.7867 2.3964588 -3401.5319 1.5451148 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6458.7564512332119193 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 -8.3327604317467862671 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 7.4311724409347874598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 7.4311724409347874598 z final -5.9652983297355897108 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 7.4311724409347874598 z final -5.9652983297355897108 5.9652983297355897108 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 7.4311724409347874598 z final -5.9652983297355897108 5.9652983297355897108 xy final -5.5971005202395883687e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 7.4311724409347874598 z final -5.9652983297355897108 5.9652983297355897108 xy final -5.5971005202395883687e-05 xz final -0.43877944513973576868 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3327604317467862671 8.3327604317467862671 y final -7.4311724409347874598 7.4311724409347874598 z final -5.9652983297355897108 5.9652983297355897108 xy final -5.5971005202395883687e-05 xz final -0.43877944513973576868 yz final -2.7902535986240086381e-05 remap Changing box ... triclinic box = (-8.3327604 -7.42931 -5.9638033) to (8.3327604 7.42931 5.9638033) with tilt (-5.5956977e-05 -0.43866948 -2.7895543e-05) triclinic box = (-8.3327604 -7.4311724 -5.9638033) to (8.3327604 7.4311724 5.9638033) with tilt (-5.5956977e-05 -0.43866948 -2.7895543e-05) triclinic box = (-8.3327604 -7.4311724 -5.9652983) to (8.3327604 7.4311724 5.9652983) with tilt (-5.5956977e-05 -0.43866948 -2.7895543e-05) triclinic box = (-8.3327604 -7.4311724 -5.9652983) to (8.3327604 7.4311724 5.9652983) with tilt (-5.5971005e-05 -0.43866948 -2.7895543e-05) triclinic box = (-8.3327604 -7.4311724 -5.9652983) to (8.3327604 7.4311724 5.9652983) with tilt (-5.5971005e-05 -0.43877945 -2.7895543e-05) triclinic box = (-8.3327604 -7.4311724 -5.9652983) to (8.3327604 7.4311724 5.9652983) with tilt (-5.5971005e-05 -0.43877945 -2.7902536e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222897 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020156447 estimated relative force accuracy = 6.0700541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.057551591 -3.8236243 3839.3554 7549.3081 5967.8341 2.428553 -3447.1459 1.5658887 -88.174871 3789.1492 7450.5878 5889.7943 2.3967955 -3402.0685 1.545412 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5709.8437731348631132 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 -8.3348488428825628915 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 7.4330348901681047025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 7.4330348901681047025 z final -5.9667933919736180215 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 7.4330348901681047025 z final -5.9667933919736180215 5.9667933919736180215 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 7.4330348901681047025 z final -5.9667933919736180215 5.9667933919736180215 xy final -5.5985033023248611985e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 7.4330348901681047025 z final -5.9667933919736180215 5.9667933919736180215 xy final -5.5985033023248611985e-05 xz final -0.43888941492548505519 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3348488428825628915 8.3348488428825628915 y final -7.4330348901681047025 7.4330348901681047025 z final -5.9667933919736180215 5.9667933919736180215 xy final -5.5985033023248611985e-05 xz final -0.43888941492548505519 yz final -2.7909529103028615728e-05 remap Changing box ... triclinic box = (-8.3348488 -7.4311724 -5.9652983) to (8.3348488 7.4311724 5.9652983) with tilt (-5.5971005e-05 -0.43877945 -2.7902536e-05) triclinic box = (-8.3348488 -7.4330349 -5.9652983) to (8.3348488 7.4330349 5.9652983) with tilt (-5.5971005e-05 -0.43877945 -2.7902536e-05) triclinic box = (-8.3348488 -7.4330349 -5.9667934) to (8.3348488 7.4330349 5.9667934) with tilt (-5.5971005e-05 -0.43877945 -2.7902536e-05) triclinic box = (-8.3348488 -7.4330349 -5.9667934) to (8.3348488 7.4330349 5.9667934) with tilt (-5.5985033e-05 -0.43877945 -2.7902536e-05) triclinic box = (-8.3348488 -7.4330349 -5.9667934) to (8.3348488 7.4330349 5.9667934) with tilt (-5.5985033e-05 -0.43888941 -2.7902536e-05) triclinic box = (-8.3348488 -7.4330349 -5.9667934) to (8.3348488 7.4330349 5.9667934) with tilt (-5.5985033e-05 -0.43888941 -2.7909529e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221671 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020170123 estimated relative force accuracy = 6.0741727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.051813166 -3.8236585 3081.0251 6791.7976 5209.8925 2.4286163 -3447.7759 1.5663073 -88.17566 3040.7353 6702.9831 5141.7641 2.3968579 -3402.6903 1.5458251 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4961.8275007433203427 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 -8.3369372540183377396 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 7.4348973394014210569 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 7.4348973394014210569 z final -5.9682884542116472204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 7.4348973394014210569 z final -5.9682884542116472204 5.9682884542116472204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 7.4348973394014210569 z final -5.9682884542116472204 5.9682884542116472204 xy final -5.5999060844101340283e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 7.4348973394014210569 z final -5.9682884542116472204 5.9682884542116472204 xy final -5.5999060844101340283e-05 xz final -0.43899938471123434169 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3369372540183377396 8.3369372540183377396 y final -7.4348973394014210569 7.4348973394014210569 z final -5.9682884542116472204 5.9682884542116472204 xy final -5.5999060844101340283e-05 xz final -0.43899938471123434169 yz final -2.7916522219817145074e-05 remap Changing box ... triclinic box = (-8.3369373 -7.4330349 -5.9667934) to (8.3369373 7.4330349 5.9667934) with tilt (-5.5985033e-05 -0.43888941 -2.7909529e-05) triclinic box = (-8.3369373 -7.4348973 -5.9667934) to (8.3369373 7.4348973 5.9667934) with tilt (-5.5985033e-05 -0.43888941 -2.7909529e-05) triclinic box = (-8.3369373 -7.4348973 -5.9682885) to (8.3369373 7.4348973 5.9682885) with tilt (-5.5985033e-05 -0.43888941 -2.7909529e-05) triclinic box = (-8.3369373 -7.4348973 -5.9682885) to (8.3369373 7.4348973 5.9682885) with tilt (-5.5999061e-05 -0.43888941 -2.7909529e-05) triclinic box = (-8.3369373 -7.4348973 -5.9682885) to (8.3369373 7.4348973 5.9682885) with tilt (-5.5999061e-05 -0.43899938 -2.7909529e-05) triclinic box = (-8.3369373 -7.4348973 -5.9682885) to (8.3369373 7.4348973 5.9682885) with tilt (-5.5999061e-05 -0.43899938 -2.7916522e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220445 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020183808 estimated relative force accuracy = 6.0782937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.046075755 -3.8236883 2323.3374 6035.0496 4452.5697 2.4299071 -3448.369 1.5677834 -88.176347 2292.9557 5956.1309 4394.3447 2.3981318 -3403.2756 1.5472819 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4214.4770937766470524 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 -8.339025665154114364 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 7.4367597886347382996 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 7.4367597886347382996 z final -5.9697835164496764193 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 7.4367597886347382996 z final -5.9697835164496764193 5.9697835164496764193 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 7.4367597886347382996 z final -5.9697835164496764193 5.9697835164496764193 xy final -5.6013088664954068581e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 7.4367597886347382996 z final -5.9697835164496764193 5.9697835164496764193 xy final -5.6013088664954068581e-05 xz final -0.4391093544969836282 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339025665154114364 8.339025665154114364 y final -7.4367597886347382996 7.4367597886347382996 z final -5.9697835164496764193 5.9697835164496764193 xy final -5.6013088664954068581e-05 xz final -0.4391093544969836282 yz final -2.7923515336605677809e-05 remap Changing box ... triclinic box = (-8.3390257 -7.4348973 -5.9682885) to (8.3390257 7.4348973 5.9682885) with tilt (-5.5999061e-05 -0.43899938 -2.7916522e-05) triclinic box = (-8.3390257 -7.4367598 -5.9682885) to (8.3390257 7.4367598 5.9682885) with tilt (-5.5999061e-05 -0.43899938 -2.7916522e-05) triclinic box = (-8.3390257 -7.4367598 -5.9697835) to (8.3390257 7.4367598 5.9697835) with tilt (-5.5999061e-05 -0.43899938 -2.7916522e-05) triclinic box = (-8.3390257 -7.4367598 -5.9697835) to (8.3390257 7.4367598 5.9697835) with tilt (-5.6013089e-05 -0.43899938 -2.7916522e-05) triclinic box = (-8.3390257 -7.4367598 -5.9697835) to (8.3390257 7.4367598 5.9697835) with tilt (-5.6013089e-05 -0.43910935 -2.7916522e-05) triclinic box = (-8.3390257 -7.4367598 -5.9697835) to (8.3390257 7.4367598 5.9697835) with tilt (-5.6013089e-05 -0.43910935 -2.7923515e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219218 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000201975 estimated relative force accuracy = 6.0824172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.040333566 -3.8237106 1567.5589 5279.1382 3696.777 2.4317244 -3448.3673 1.5677624 -88.176862 1547.0604 5210.1043 3648.4353 2.3999254 -3403.2739 1.5472612 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3468.5333253510175382 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 -8.3411140762898909884 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 7.4386222378680555423 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 7.4386222378680555423 z final -5.9712785786877056182 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 7.4386222378680555423 z final -5.9712785786877056182 5.9712785786877056182 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 7.4386222378680555423 z final -5.9712785786877056182 5.9712785786877056182 xy final -5.6027116485806803656e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 7.4386222378680555423 z final -5.9712785786877056182 5.9712785786877056182 xy final -5.6027116485806803656e-05 xz final -0.43921932428273297022 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411140762898909884 8.3411140762898909884 y final -7.4386222378680555423 7.4386222378680555423 z final -5.9712785786877056182 5.9712785786877056182 xy final -5.6027116485806803656e-05 xz final -0.43921932428273297022 yz final -2.7930508453394210544e-05 remap Changing box ... triclinic box = (-8.3411141 -7.4367598 -5.9697835) to (8.3411141 7.4367598 5.9697835) with tilt (-5.6013089e-05 -0.43910935 -2.7923515e-05) triclinic box = (-8.3411141 -7.4386222 -5.9697835) to (8.3411141 7.4386222 5.9697835) with tilt (-5.6013089e-05 -0.43910935 -2.7923515e-05) triclinic box = (-8.3411141 -7.4386222 -5.9712786) to (8.3411141 7.4386222 5.9712786) with tilt (-5.6013089e-05 -0.43910935 -2.7923515e-05) triclinic box = (-8.3411141 -7.4386222 -5.9712786) to (8.3411141 7.4386222 5.9712786) with tilt (-5.6027116e-05 -0.43910935 -2.7923515e-05) triclinic box = (-8.3411141 -7.4386222 -5.9712786) to (8.3411141 7.4386222 5.9712786) with tilt (-5.6027116e-05 -0.43921932 -2.7923515e-05) triclinic box = (-8.3411141 -7.4386222 -5.9712786) to (8.3411141 7.4386222 5.9712786) with tilt (-5.6027116e-05 -0.43921932 -2.7930508e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28843889 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027824838 estimated relative force accuracy = 8.3793675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.034622346 -3.8237313 810.816 4523.846 2940.5694 2.4304519 -3449.1709 1.5683668 -88.17734 800.21318 4464.6889 2902.1164 2.3986696 -3404.067 1.5478577 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91260 ave 91260 max 91260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91260 Ave neighs/atom = 422.5 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2722.3394766537039686 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 -8.3432024874256658364 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 7.4404846871013727849 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 7.4404846871013727849 z final -5.972773640925733929 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 7.4404846871013727849 z final -5.972773640925733929 5.972773640925733929 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 7.4404846871013727849 z final -5.972773640925733929 5.972773640925733929 xy final -5.6041144306659531954e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 7.4404846871013727849 z final -5.972773640925733929 5.972773640925733929 xy final -5.6041144306659531954e-05 xz final -0.43932929406848225673 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3432024874256658364 8.3432024874256658364 y final -7.4404846871013727849 7.4404846871013727849 z final -5.972773640925733929 5.972773640925733929 xy final -5.6041144306659531954e-05 xz final -0.43932929406848225673 yz final -2.7937501570182739891e-05 remap Changing box ... triclinic box = (-8.3432025 -7.4386222 -5.9712786) to (8.3432025 7.4386222 5.9712786) with tilt (-5.6027116e-05 -0.43921932 -2.7930508e-05) triclinic box = (-8.3432025 -7.4404847 -5.9712786) to (8.3432025 7.4404847 5.9712786) with tilt (-5.6027116e-05 -0.43921932 -2.7930508e-05) triclinic box = (-8.3432025 -7.4404847 -5.9727736) to (8.3432025 7.4404847 5.9727736) with tilt (-5.6027116e-05 -0.43921932 -2.7930508e-05) triclinic box = (-8.3432025 -7.4404847 -5.9727736) to (8.3432025 7.4404847 5.9727736) with tilt (-5.6041144e-05 -0.43921932 -2.7930508e-05) triclinic box = (-8.3432025 -7.4404847 -5.9727736) to (8.3432025 7.4404847 5.9727736) with tilt (-5.6041144e-05 -0.43932929 -2.7930508e-05) triclinic box = (-8.3432025 -7.4404847 -5.9727736) to (8.3432025 7.4404847 5.9727736) with tilt (-5.6041144e-05 -0.43932929 -2.7937502e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216766 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002022491 estimated relative force accuracy = 6.0906715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.028855427 -3.8237458 56.11505 3769.3595 2186.029 2.4320041 -3449.4989 1.5686938 -88.177675 55.381248 3720.0686 2157.4429 2.4002014 -3404.3907 1.5481804 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1977.630910037798003 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 -8.3452908985614424608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 7.4423471363346891394 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 7.4423471363346891394 z final -5.9742687031637631279 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 7.4423471363346891394 z final -5.9742687031637631279 5.9742687031637631279 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 7.4423471363346891394 z final -5.9742687031637631279 5.9742687031637631279 xy final -5.6055172127512267028e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 7.4423471363346891394 z final -5.9742687031637631279 5.9742687031637631279 xy final -5.6055172127512267028e-05 xz final -0.43943926385423159875 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3452908985614424608 8.3452908985614424608 y final -7.4423471363346891394 7.4423471363346891394 z final -5.9742687031637631279 5.9742687031637631279 xy final -5.6055172127512267028e-05 xz final -0.43943926385423159875 yz final -2.7944494686971272626e-05 remap Changing box ... triclinic box = (-8.3452909 -7.4404847 -5.9727736) to (8.3452909 7.4404847 5.9727736) with tilt (-5.6041144e-05 -0.43932929 -2.7937502e-05) triclinic box = (-8.3452909 -7.4423471 -5.9727736) to (8.3452909 7.4423471 5.9727736) with tilt (-5.6041144e-05 -0.43932929 -2.7937502e-05) triclinic box = (-8.3452909 -7.4423471 -5.9742687) to (8.3452909 7.4423471 5.9742687) with tilt (-5.6041144e-05 -0.43932929 -2.7937502e-05) triclinic box = (-8.3452909 -7.4423471 -5.9742687) to (8.3452909 7.4423471 5.9742687) with tilt (-5.6055172e-05 -0.43932929 -2.7937502e-05) triclinic box = (-8.3452909 -7.4423471 -5.9742687) to (8.3452909 7.4423471 5.9742687) with tilt (-5.6055172e-05 -0.43943926 -2.7937502e-05) triclinic box = (-8.3452909 -7.4423471 -5.9742687) to (8.3452909 7.4423471 5.9742687) with tilt (-5.6055172e-05 -0.43943926 -2.7944495e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921554 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020238627 estimated relative force accuracy = 6.0948024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.023115983 -3.823756 -698.52629 3015.6235 1431.7206 2.4327931 -3450.0332 1.5694653 -88.177908 -689.39185 2976.189 1412.9984 2.4009802 -3404.918 1.5489418 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1233.2651686272643019 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 -8.3473793096972190853 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 7.4442095855680063821 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 7.4442095855680063821 z final -5.9757637654017923268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 7.4442095855680063821 z final -5.9757637654017923268 5.9757637654017923268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 7.4442095855680063821 z final -5.9757637654017923268 5.9757637654017923268 xy final -5.6069199948364995326e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 7.4442095855680063821 z final -5.9757637654017923268 5.9757637654017923268 xy final -5.6069199948364995326e-05 xz final -0.43954923363998088526 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3473793096972190853 8.3473793096972190853 y final -7.4442095855680063821 7.4442095855680063821 z final -5.9757637654017923268 5.9757637654017923268 xy final -5.6069199948364995326e-05 xz final -0.43954923363998088526 yz final -2.7951487803759801973e-05 remap Changing box ... triclinic box = (-8.3473793 -7.4423471 -5.9742687) to (8.3473793 7.4423471 5.9742687) with tilt (-5.6055172e-05 -0.43943926 -2.7944495e-05) triclinic box = (-8.3473793 -7.4442096 -5.9742687) to (8.3473793 7.4442096 5.9742687) with tilt (-5.6055172e-05 -0.43943926 -2.7944495e-05) triclinic box = (-8.3473793 -7.4442096 -5.9757638) to (8.3473793 7.4442096 5.9757638) with tilt (-5.6055172e-05 -0.43943926 -2.7944495e-05) triclinic box = (-8.3473793 -7.4442096 -5.9757638) to (8.3473793 7.4442096 5.9757638) with tilt (-5.60692e-05 -0.43943926 -2.7944495e-05) triclinic box = (-8.3473793 -7.4442096 -5.9757638) to (8.3473793 7.4442096 5.9757638) with tilt (-5.60692e-05 -0.43954923 -2.7944495e-05) triclinic box = (-8.3473793 -7.4442096 -5.9757638) to (8.3473793 7.4442096 5.9757638) with tilt (-5.60692e-05 -0.43954923 -2.7951488e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214315 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020252352 estimated relative force accuracy = 6.0989357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.017376116 -3.8237587 -1451.3414 2263.0917 678.82406 2.4330815 -3449.9289 1.5691808 -88.177971 -1432.3626 2233.4979 669.94725 2.4012647 -3404.8151 1.548661 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 490.36085922671929893 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 -8.3494677208329957097 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final -5.60832277692177304e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final -5.60832277692177304e-05 xz final -0.43965920342573022728 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final -5.60832277692177304e-05 xz final -0.43965920342573022728 yz final -2.7958480920548334708e-05 remap Changing box ... triclinic box = (-8.3494677 -7.4442096 -5.9757638) to (8.3494677 7.4442096 5.9757638) with tilt (-5.60692e-05 -0.43954923 -2.7951488e-05) triclinic box = (-8.3494677 -7.446072 -5.9757638) to (8.3494677 7.446072 5.9757638) with tilt (-5.60692e-05 -0.43954923 -2.7951488e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.60692e-05 -0.43954923 -2.7951488e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.43954923 -2.7951488e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.4396592 -2.7951488e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.4396592 -2.7958481e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020266086 estimated relative force accuracy = 6.1030715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.011631162 -3.823758 -2203.562 1510.8657 -73.106092 2.4337147 -3450.4082 1.5696725 -88.177955 -2174.7466 1491.1085 -72.150103 2.4018896 -3405.2881 1.5491463 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 251.92938935620196617 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 -8.3515561319687705577 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 7.4479344840346408674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 7.4479344840346408674 z final -5.9787538898778498364 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 7.4479344840346408674 z final -5.9787538898778498364 5.9787538898778498364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 7.4479344840346408674 z final -5.9787538898778498364 5.9787538898778498364 xy final -5.6097255590070458698e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 7.4479344840346408674 z final -5.9787538898778498364 5.9787538898778498364 xy final -5.6097255590070458698e-05 xz final -0.43976917321147951379 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3515561319687705577 8.3515561319687705577 y final -7.4479344840346408674 7.4479344840346408674 z final -5.9787538898778498364 5.9787538898778498364 xy final -5.6097255590070458698e-05 xz final -0.43976917321147951379 yz final -2.7965474037336867443e-05 remap Changing box ... triclinic box = (-8.3515561 -7.446072 -5.9772588) to (8.3515561 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.4396592 -2.7958481e-05) triclinic box = (-8.3515561 -7.4479345 -5.9772588) to (8.3515561 7.4479345 5.9772588) with tilt (-5.6083228e-05 -0.4396592 -2.7958481e-05) triclinic box = (-8.3515561 -7.4479345 -5.9787539) to (8.3515561 7.4479345 5.9787539) with tilt (-5.6083228e-05 -0.4396592 -2.7958481e-05) triclinic box = (-8.3515561 -7.4479345 -5.9787539) to (8.3515561 7.4479345 5.9787539) with tilt (-5.6097256e-05 -0.4396592 -2.7958481e-05) triclinic box = (-8.3515561 -7.4479345 -5.9787539) to (8.3515561 7.4479345 5.9787539) with tilt (-5.6097256e-05 -0.43976917 -2.7958481e-05) triclinic box = (-8.3515561 -7.4479345 -5.9787539) to (8.3515561 7.4479345 5.9787539) with tilt (-5.6097256e-05 -0.43976917 -2.7965474e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211863 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020279827 estimated relative force accuracy = 6.1072097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.0058904617 -3.8237539 -2955.9439 759.39627 -825.11569 2.4338531 -3450.9991 1.5699219 -88.177859 -2917.2898 749.46584 -814.32587 2.4020262 -3405.8713 1.5493924 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 7.4497969332679572219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 7.4497969332679572219 z final -5.9802489521158790353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 7.4497969332679572219 z final -5.9802489521158790353 5.9802489521158790353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 7.4497969332679572219 z final -5.9802489521158790353 5.9802489521158790353 xy final -5.6111283410923186996e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 7.4497969332679572219 z final -5.9802489521158790353 5.9802489521158790353 xy final -5.6111283410923186996e-05 xz final -0.43987914299722880029 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536445431045471821 8.3536445431045471821 y final -7.4497969332679572219 7.4497969332679572219 z final -5.9802489521158790353 5.9802489521158790353 xy final -5.6111283410923186996e-05 xz final -0.43987914299722880029 yz final -2.797246715412539679e-05 remap Changing box ... triclinic box = (-8.3536445 -7.4479345 -5.9787539) to (8.3536445 7.4479345 5.9787539) with tilt (-5.6097256e-05 -0.43976917 -2.7965474e-05) triclinic box = (-8.3536445 -7.4497969 -5.9787539) to (8.3536445 7.4497969 5.9787539) with tilt (-5.6097256e-05 -0.43976917 -2.7965474e-05) triclinic box = (-8.3536445 -7.4497969 -5.980249) to (8.3536445 7.4497969 5.980249) with tilt (-5.6097256e-05 -0.43976917 -2.7965474e-05) triclinic box = (-8.3536445 -7.4497969 -5.980249) to (8.3536445 7.4497969 5.980249) with tilt (-5.6111283e-05 -0.43976917 -2.7965474e-05) triclinic box = (-8.3536445 -7.4497969 -5.980249) to (8.3536445 7.4497969 5.980249) with tilt (-5.6111283e-05 -0.43987914 -2.7965474e-05) triclinic box = (-8.3536445 -7.4497969 -5.980249) to (8.3536445 7.4497969 5.980249) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210637 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020293577 estimated relative force accuracy = 6.1113505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.00079678719 -3.8237417 -3706.9635 8.8443286 -1575.8418 2.4345321 -3451.4868 1.571245 -88.17758 -3658.4885 8.7286736 -1555.2349 2.4026963 -3406.3527 1.5506983 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 7.4516593825012744645 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 7.4516593825012744645 z final -5.9817440143539082342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 7.4516593825012744645 z final -5.9817440143539082342 5.9817440143539082342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 7.4516593825012744645 z final -5.9817440143539082342 5.9817440143539082342 xy final -5.612531123177592207e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 7.4516593825012744645 z final -5.9817440143539082342 5.9817440143539082342 xy final -5.612531123177592207e-05 xz final -0.43998911278297814231 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557329542403238065 8.3557329542403238065 y final -7.4516593825012744645 7.4516593825012744645 z final -5.9817440143539082342 5.9817440143539082342 xy final -5.612531123177592207e-05 xz final -0.43998911278297814231 yz final -2.7979460270913929525e-05 remap Changing box ... triclinic box = (-8.355733 -7.4497969 -5.980249) to (8.355733 7.4497969 5.980249) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.355733 -7.4516594 -5.980249) to (8.355733 7.4516594 5.980249) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.355733 -7.4516594 -5.981744) to (8.355733 7.4516594 5.981744) with tilt (-5.6111283e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.355733 -7.4516594 -5.981744) to (8.355733 7.4516594 5.981744) with tilt (-5.6125311e-05 -0.43987914 -2.7972467e-05) triclinic box = (-8.355733 -7.4516594 -5.981744) to (8.355733 7.4516594 5.981744) with tilt (-5.6125311e-05 -0.43998911 -2.7972467e-05) triclinic box = (-8.355733 -7.4516594 -5.981744) to (8.355733 7.4516594 5.981744) with tilt (-5.6125311e-05 -0.43998911 -2.797946e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209412 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020307335 estimated relative force accuracy = 6.1154937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.0055921612 -3.8237159 -4456.5624 -737.1487 -2325.6841 2.4366891 -3451.1141 1.570902 -88.176983 -4398.2851 -727.5092 -2295.2718 2.4048251 -3405.9848 1.5503597 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 7.453521831734590819 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 7.453521831734590819 z final -5.983239076591936545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 7.453521831734590819 z final -5.983239076591936545 5.983239076591936545 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 7.453521831734590819 z final -5.983239076591936545 5.983239076591936545 xy final -5.6139339052628643592e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 7.453521831734590819 z final -5.983239076591936545 5.983239076591936545 xy final -5.6139339052628643592e-05 xz final -0.44009908256872737331 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578213653760986546 8.3578213653760986546 y final -7.453521831734590819 7.453521831734590819 z final -5.983239076591936545 5.983239076591936545 xy final -5.6139339052628643592e-05 xz final -0.44009908256872737331 yz final -2.7986453387702458871e-05 remap Changing box ... triclinic box = (-8.3578214 -7.4516594 -5.981744) to (8.3578214 7.4516594 5.981744) with tilt (-5.6125311e-05 -0.43998911 -2.797946e-05) triclinic box = (-8.3578214 -7.4535218 -5.981744) to (8.3578214 7.4535218 5.981744) with tilt (-5.6125311e-05 -0.43998911 -2.797946e-05) triclinic box = (-8.3578214 -7.4535218 -5.9832391) to (8.3578214 7.4535218 5.9832391) with tilt (-5.6125311e-05 -0.43998911 -2.797946e-05) triclinic box = (-8.3578214 -7.4535218 -5.9832391) to (8.3578214 7.4535218 5.9832391) with tilt (-5.6139339e-05 -0.43998911 -2.797946e-05) triclinic box = (-8.3578214 -7.4535218 -5.9832391) to (8.3578214 7.4535218 5.9832391) with tilt (-5.6139339e-05 -0.44009908 -2.797946e-05) triclinic box = (-8.3578214 -7.4535218 -5.9832391) to (8.3578214 7.4535218 5.9832391) with tilt (-5.6139339e-05 -0.44009908 -2.7986453e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208186 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020321101 estimated relative force accuracy = 6.1196393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.011334347 -3.8236953 -5206.1465 -1485.2762 -3075.1435 2.4372719 -3451.3152 1.5714423 -88.176509 -5138.0672 -1465.8536 -3034.9306 2.4054004 -3406.1832 1.550893 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 7.4553842809679080617 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 7.4553842809679080617 z final -5.9847341388299657439 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 7.4553842809679080617 z final -5.9847341388299657439 5.9847341388299657439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 7.4553842809679080617 z final -5.9847341388299657439 5.9847341388299657439 xy final -5.6153366873481378666e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 7.4553842809679080617 z final -5.9847341388299657439 5.9847341388299657439 xy final -5.6153366873481378666e-05 xz final -0.44020905235447671533 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.359909776511875279 8.359909776511875279 y final -7.4553842809679080617 7.4553842809679080617 z final -5.9847341388299657439 5.9847341388299657439 xy final -5.6153366873481378666e-05 xz final -0.44020905235447671533 yz final -2.7993446504490991606e-05 remap Changing box ... triclinic box = (-8.3599098 -7.4535218 -5.9832391) to (8.3599098 7.4535218 5.9832391) with tilt (-5.6139339e-05 -0.44009908 -2.7986453e-05) triclinic box = (-8.3599098 -7.4553843 -5.9832391) to (8.3599098 7.4553843 5.9832391) with tilt (-5.6139339e-05 -0.44009908 -2.7986453e-05) triclinic box = (-8.3599098 -7.4553843 -5.9847341) to (8.3599098 7.4553843 5.9847341) with tilt (-5.6139339e-05 -0.44009908 -2.7986453e-05) triclinic box = (-8.3599098 -7.4553843 -5.9847341) to (8.3599098 7.4553843 5.9847341) with tilt (-5.6153367e-05 -0.44009908 -2.7986453e-05) triclinic box = (-8.3599098 -7.4553843 -5.9847341) to (8.3599098 7.4553843 5.9847341) with tilt (-5.6153367e-05 -0.44020905 -2.7986453e-05) triclinic box = (-8.3599098 -7.4553843 -5.9847341) to (8.3599098 7.4553843 5.9847341) with tilt (-5.6153367e-05 -0.44020905 -2.7993447e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206961 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020334876 estimated relative force accuracy = 6.1237874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.017076798 -3.8236713 -5955.5114 -2233.6225 -3824.1191 2.4368552 -3451.9533 1.5720918 -88.175956 -5877.6328 -2204.414 -3774.1121 2.4049891 -3406.813 1.551534 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 7.4572467302012244161 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 7.4572467302012244161 z final -5.9862292010679940546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 7.4572467302012244161 z final -5.9862292010679940546 5.9862292010679940546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 7.4572467302012244161 z final -5.9862292010679940546 5.9862292010679940546 xy final -5.6167394694334106964e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 7.4572467302012244161 z final -5.9862292010679940546 5.9862292010679940546 xy final -5.6167394694334106964e-05 xz final -0.44031902214022600184 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.361998187647650127 8.361998187647650127 y final -7.4572467302012244161 7.4572467302012244161 z final -5.9862292010679940546 5.9862292010679940546 xy final -5.6167394694334106964e-05 xz final -0.44031902214022600184 yz final -2.8000439621279517565e-05 remap Changing box ... triclinic box = (-8.3619982 -7.4553843 -5.9847341) to (8.3619982 7.4553843 5.9847341) with tilt (-5.6153367e-05 -0.44020905 -2.7993447e-05) triclinic box = (-8.3619982 -7.4572467 -5.9847341) to (8.3619982 7.4572467 5.9847341) with tilt (-5.6153367e-05 -0.44020905 -2.7993447e-05) triclinic box = (-8.3619982 -7.4572467 -5.9862292) to (8.3619982 7.4572467 5.9862292) with tilt (-5.6153367e-05 -0.44020905 -2.7993447e-05) triclinic box = (-8.3619982 -7.4572467 -5.9862292) to (8.3619982 7.4572467 5.9862292) with tilt (-5.6167395e-05 -0.44020905 -2.7993447e-05) triclinic box = (-8.3619982 -7.4572467 -5.9862292) to (8.3619982 7.4572467 5.9862292) with tilt (-5.6167395e-05 -0.44031902 -2.7993447e-05) triclinic box = (-8.3619982 -7.4572467 -5.9862292) to (8.3619982 7.4572467 5.9862292) with tilt (-5.6167395e-05 -0.44031902 -2.800044e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205735 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020348658 estimated relative force accuracy = 6.127938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.022819786 -3.8236427 -6704.1178 -2981.3219 -4572.346 2.4383883 -3452.5683 1.5720911 -88.175297 -6616.4498 -2942.3359 -4512.5546 2.4065021 -3407.42 1.5515333 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 7.4591091794345416588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 7.4591091794345416588 z final -5.9877242633060241417 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 7.4591091794345416588 z final -5.9877242633060241417 5.9877242633060241417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 7.4591091794345416588 z final -5.9877242633060241417 5.9877242633060241417 xy final -5.6181422515186842039e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 7.4591091794345416588 z final -5.9877242633060241417 5.9877242633060241417 xy final -5.6181422515186842039e-05 xz final -0.44042899192597534386 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640865987834285278 8.3640865987834285278 y final -7.4591091794345416588 7.4591091794345416588 z final -5.9877242633060241417 5.9877242633060241417 xy final -5.6181422515186842039e-05 xz final -0.44042899192597534386 yz final -2.8007432738068053688e-05 remap Changing box ... triclinic box = (-8.3640866 -7.4572467 -5.9862292) to (8.3640866 7.4572467 5.9862292) with tilt (-5.6167395e-05 -0.44031902 -2.800044e-05) triclinic box = (-8.3640866 -7.4591092 -5.9862292) to (8.3640866 7.4591092 5.9862292) with tilt (-5.6167395e-05 -0.44031902 -2.800044e-05) triclinic box = (-8.3640866 -7.4591092 -5.9877243) to (8.3640866 7.4591092 5.9877243) with tilt (-5.6167395e-05 -0.44031902 -2.800044e-05) triclinic box = (-8.3640866 -7.4591092 -5.9877243) to (8.3640866 7.4591092 5.9877243) with tilt (-5.6181423e-05 -0.44031902 -2.800044e-05) triclinic box = (-8.3640866 -7.4591092 -5.9877243) to (8.3640866 7.4591092 5.9877243) with tilt (-5.6181423e-05 -0.44042899 -2.800044e-05) triclinic box = (-8.3640866 -7.4591092 -5.9877243) to (8.3640866 7.4591092 5.9877243) with tilt (-5.6181423e-05 -0.44042899 -2.8007433e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920451 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020362449 estimated relative force accuracy = 6.1320911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.028562992 -3.8236099 -7452.0411 -3728.2969 -5319.8793 2.4396636 -3453.2104 1.5723202 -88.174541 -7354.5928 -3679.5429 -5250.3127 2.4077608 -3408.0537 1.5517594 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 7.4609716286678597896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 7.4609716286678597896 z final -5.9892193255440533406 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 7.4609716286678597896 z final -5.9892193255440533406 5.9892193255440533406 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 7.4609716286678597896 z final -5.9892193255440533406 5.9892193255440533406 xy final -5.6195450336039577113e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 7.4609716286678597896 z final -5.9892193255440533406 5.9892193255440533406 xy final -5.6195450336039577113e-05 xz final -0.44053896171172468588 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661750099192051522 8.3661750099192051522 y final -7.4609716286678597896 7.4609716286678597896 z final -5.9892193255440533406 5.9892193255440533406 xy final -5.6195450336039577113e-05 xz final -0.44053896171172468588 yz final -2.8014425854856586423e-05 remap Changing box ... triclinic box = (-8.366175 -7.4591092 -5.9877243) to (8.366175 7.4591092 5.9877243) with tilt (-5.6181423e-05 -0.44042899 -2.8007433e-05) triclinic box = (-8.366175 -7.4609716 -5.9877243) to (8.366175 7.4609716 5.9877243) with tilt (-5.6181423e-05 -0.44042899 -2.8007433e-05) triclinic box = (-8.366175 -7.4609716 -5.9892193) to (8.366175 7.4609716 5.9892193) with tilt (-5.6181423e-05 -0.44042899 -2.8007433e-05) triclinic box = (-8.366175 -7.4609716 -5.9892193) to (8.366175 7.4609716 5.9892193) with tilt (-5.619545e-05 -0.44042899 -2.8007433e-05) triclinic box = (-8.366175 -7.4609716 -5.9892193) to (8.366175 7.4609716 5.9892193) with tilt (-5.619545e-05 -0.44053896 -2.8007433e-05) triclinic box = (-8.366175 -7.4609716 -5.9892193) to (8.366175 7.4609716 5.9892193) with tilt (-5.619545e-05 -0.44053896 -2.8014426e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203285 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020376248 estimated relative force accuracy = 6.1362466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.034303062 -3.8235641 -8196.6321 -4473.4812 -6063.8452 2.4379201 -3454.2257 1.573751 -88.173484 -8089.4469 -4414.9827 -5984.5499 2.40604 -3409.0557 1.5531714 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 7.4628340779011752559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 7.4628340779011752559 z final -5.9907143877820816513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 7.4628340779011752559 z final -5.9907143877820816513 5.9907143877820816513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 7.4628340779011752559 z final -5.9907143877820816513 5.9907143877820816513 xy final -5.6209478156892298635e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 7.4628340779011752559 z final -5.9907143877820816513 5.9907143877820816513 xy final -5.6209478156892298635e-05 xz final -0.44064893149747391687 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682634210549800002 8.3682634210549800002 y final -7.4628340779011752559 7.4628340779011752559 z final -5.9907143877820816513 5.9907143877820816513 xy final -5.6209478156892298635e-05 xz final -0.44064893149747391687 yz final -2.8021418971645112382e-05 remap Changing box ... triclinic box = (-8.3682634 -7.4609716 -5.9892193) to (8.3682634 7.4609716 5.9892193) with tilt (-5.619545e-05 -0.44053896 -2.8014426e-05) triclinic box = (-8.3682634 -7.4628341 -5.9892193) to (8.3682634 7.4628341 5.9892193) with tilt (-5.619545e-05 -0.44053896 -2.8014426e-05) triclinic box = (-8.3682634 -7.4628341 -5.9907144) to (8.3682634 7.4628341 5.9907144) with tilt (-5.619545e-05 -0.44053896 -2.8014426e-05) triclinic box = (-8.3682634 -7.4628341 -5.9907144) to (8.3682634 7.4628341 5.9907144) with tilt (-5.6209478e-05 -0.44053896 -2.8014426e-05) triclinic box = (-8.3682634 -7.4628341 -5.9907144) to (8.3682634 7.4628341 5.9907144) with tilt (-5.6209478e-05 -0.44064893 -2.8014426e-05) triclinic box = (-8.3682634 -7.4628341 -5.9907144) to (8.3682634 7.4628341 5.9907144) with tilt (-5.6209478e-05 -0.44064893 -2.8021419e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920206 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020390055 estimated relative force accuracy = 6.1404046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.040045849 -3.8235163 -8942.081 -5217.1693 -6808.5488 2.4414495 -3455.4286 1.5737606 -88.172382 -8825.1478 -5148.9458 -6719.5152 2.4095233 -3410.2429 1.553181 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 7.4646965271344933868 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 7.4646965271344933868 z final -5.9922094500201108502 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 7.4646965271344933868 z final -5.9922094500201108502 5.9922094500201108502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 7.4646965271344933868 z final -5.9922094500201108502 5.9922094500201108502 xy final -5.6223505977745033709e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 7.4646965271344933868 z final -5.9922094500201108502 5.9922094500201108502 xy final -5.6223505977745033709e-05 xz final -0.44075890128322325889 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3703518321907566246 8.3703518321907566246 y final -7.4646965271344933868 7.4646965271344933868 z final -5.9922094500201108502 5.9922094500201108502 xy final -5.6223505977745033709e-05 xz final -0.44075890128322325889 yz final -2.8028412088433648505e-05 remap Changing box ... triclinic box = (-8.3703518 -7.4628341 -5.9907144) to (8.3703518 7.4628341 5.9907144) with tilt (-5.6209478e-05 -0.44064893 -2.8021419e-05) triclinic box = (-8.3703518 -7.4646965 -5.9907144) to (8.3703518 7.4646965 5.9907144) with tilt (-5.6209478e-05 -0.44064893 -2.8021419e-05) triclinic box = (-8.3703518 -7.4646965 -5.9922095) to (8.3703518 7.4646965 5.9922095) with tilt (-5.6209478e-05 -0.44064893 -2.8021419e-05) triclinic box = (-8.3703518 -7.4646965 -5.9922095) to (8.3703518 7.4646965 5.9922095) with tilt (-5.6223506e-05 -0.44064893 -2.8021419e-05) triclinic box = (-8.3703518 -7.4646965 -5.9922095) to (8.3703518 7.4646965 5.9922095) with tilt (-5.6223506e-05 -0.4407589 -2.8021419e-05) triclinic box = (-8.3703518 -7.4646965 -5.9922095) to (8.3703518 7.4646965 5.9922095) with tilt (-5.6223506e-05 -0.4407589 -2.8028412e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200834 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020403871 estimated relative force accuracy = 6.144565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.045790418 -3.8234688 -9687.7781 -5961.8345 -7553.8408 2.4409163 -3456.0862 1.5748877 -88.171287 -9561.0936 -5883.8732 -7455.0612 2.4089971 -3410.8919 1.5542933 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 7.4665589763678106294 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 7.4665589763678106294 z final -5.9937045122581400491 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 7.4665589763678106294 z final -5.9937045122581400491 5.9937045122581400491 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 7.4665589763678106294 z final -5.9937045122581400491 5.9937045122581400491 xy final -5.6237533798597768783e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 7.4665589763678106294 z final -5.9937045122581400491 5.9937045122581400491 xy final -5.6237533798597768783e-05 xz final -0.44086887106897260091 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.372440243326533249 8.372440243326533249 y final -7.4665589763678106294 7.4665589763678106294 z final -5.9937045122581400491 5.9937045122581400491 xy final -5.6237533798597768783e-05 xz final -0.44086887106897260091 yz final -2.803540520522218124e-05 remap Changing box ... triclinic box = (-8.3724402 -7.4646965 -5.9922095) to (8.3724402 7.4646965 5.9922095) with tilt (-5.6223506e-05 -0.4407589 -2.8028412e-05) triclinic box = (-8.3724402 -7.466559 -5.9922095) to (8.3724402 7.466559 5.9922095) with tilt (-5.6223506e-05 -0.4407589 -2.8028412e-05) triclinic box = (-8.3724402 -7.466559 -5.9937045) to (8.3724402 7.466559 5.9937045) with tilt (-5.6223506e-05 -0.4407589 -2.8028412e-05) triclinic box = (-8.3724402 -7.466559 -5.9937045) to (8.3724402 7.466559 5.9937045) with tilt (-5.6237534e-05 -0.4407589 -2.8028412e-05) triclinic box = (-8.3724402 -7.466559 -5.9937045) to (8.3724402 7.466559 5.9937045) with tilt (-5.6237534e-05 -0.44086887 -2.8028412e-05) triclinic box = (-8.3724402 -7.466559 -5.9937045) to (8.3724402 7.466559 5.9937045) with tilt (-5.6237534e-05 -0.44086887 -2.8035405e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199609 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020417694 estimated relative force accuracy = 6.148728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.051535837 -3.8234166 -10432.751 -6705.8606 -8298.433 2.4401725 -3456.6991 1.5738527 -88.170083 -10296.325 -6618.1698 -8189.9166 2.4082631 -3411.4968 1.5532718 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 7.4684214256011269839 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 7.4684214256011269839 z final -5.9951995744961683599 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 7.4684214256011269839 z final -5.9951995744961683599 5.9951995744961683599 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 7.4684214256011269839 z final -5.9951995744961683599 5.9951995744961683599 xy final -5.6251561619450490305e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 7.4684214256011269839 z final -5.9951995744961683599 5.9951995744961683599 xy final -5.6251561619450490305e-05 xz final -0.44097884085472183191 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3745286544623080971 8.3745286544623080971 y final -7.4684214256011269839 7.4684214256011269839 z final -5.9951995744961683599 5.9951995744961683599 xy final -5.6251561619450490305e-05 xz final -0.44097884085472183191 yz final -2.8042398322010707198e-05 remap Changing box ... triclinic box = (-8.3745287 -7.466559 -5.9937045) to (8.3745287 7.466559 5.9937045) with tilt (-5.6237534e-05 -0.44086887 -2.8035405e-05) triclinic box = (-8.3745287 -7.4684214 -5.9937045) to (8.3745287 7.4684214 5.9937045) with tilt (-5.6237534e-05 -0.44086887 -2.8035405e-05) triclinic box = (-8.3745287 -7.4684214 -5.9951996) to (8.3745287 7.4684214 5.9951996) with tilt (-5.6237534e-05 -0.44086887 -2.8035405e-05) triclinic box = (-8.3745287 -7.4684214 -5.9951996) to (8.3745287 7.4684214 5.9951996) with tilt (-5.6251562e-05 -0.44086887 -2.8035405e-05) triclinic box = (-8.3745287 -7.4684214 -5.9951996) to (8.3745287 7.4684214 5.9951996) with tilt (-5.6251562e-05 -0.44097884 -2.8035405e-05) triclinic box = (-8.3745287 -7.4684214 -5.9951996) to (8.3745287 7.4684214 5.9951996) with tilt (-5.6251562e-05 -0.44097884 -2.8042398e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198384 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020431526 estimated relative force accuracy = 6.1528934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.057281291 -3.8233588 -11176.859 -7449.0285 -9042.1262 2.4446421 -3457.381 1.5760966 -88.168749 -11030.702 -7351.6196 -8923.8847 2.4126741 -3412.1698 1.5554864 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 7.4702838748344442266 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 7.4702838748344442266 z final -5.9966946367341975588 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 7.4702838748344442266 z final -5.9966946367341975588 5.9966946367341975588 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 7.4702838748344442266 z final -5.9966946367341975588 5.9966946367341975588 xy final -5.6265589440303225379e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 7.4702838748344442266 z final -5.9966946367341975588 5.9966946367341975588 xy final -5.6265589440303225379e-05 xz final -0.44108881064047117393 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3766170655980847215 8.3766170655980847215 y final -7.4702838748344442266 7.4702838748344442266 z final -5.9966946367341975588 5.9966946367341975588 xy final -5.6265589440303225379e-05 xz final -0.44108881064047117393 yz final -2.8049391438799243321e-05 remap Changing box ... triclinic box = (-8.3766171 -7.4684214 -5.9951996) to (8.3766171 7.4684214 5.9951996) with tilt (-5.6251562e-05 -0.44097884 -2.8042398e-05) triclinic box = (-8.3766171 -7.4702839 -5.9951996) to (8.3766171 7.4702839 5.9951996) with tilt (-5.6251562e-05 -0.44097884 -2.8042398e-05) triclinic box = (-8.3766171 -7.4702839 -5.9966946) to (8.3766171 7.4702839 5.9966946) with tilt (-5.6251562e-05 -0.44097884 -2.8042398e-05) triclinic box = (-8.3766171 -7.4702839 -5.9966946) to (8.3766171 7.4702839 5.9966946) with tilt (-5.6265589e-05 -0.44097884 -2.8042398e-05) triclinic box = (-8.3766171 -7.4702839 -5.9966946) to (8.3766171 7.4702839 5.9966946) with tilt (-5.6265589e-05 -0.44108881 -2.8042398e-05) triclinic box = (-8.3766171 -7.4702839 -5.9966946) to (8.3766171 7.4702839 5.9966946) with tilt (-5.6265589e-05 -0.44108881 -2.8049391e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197159 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020445366 estimated relative force accuracy = 6.1570612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.063026946 -3.823285 -11917.868 -8191.4846 -9782.0762 2.443551 -3459.0932 1.5762456 -88.167048 -11762.021 -8084.3667 -9654.1586 2.4115973 -3413.8595 1.5556335 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 7.472146324067760581 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 7.472146324067760581 z final -5.9981896989722258695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 7.472146324067760581 z final -5.9981896989722258695 5.9981896989722258695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 7.472146324067760581 z final -5.9981896989722258695 5.9981896989722258695 xy final -5.6279617261155953677e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 7.472146324067760581 z final -5.9981896989722258695 5.9981896989722258695 xy final -5.6279617261155953677e-05 xz final -0.44119878042622046044 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3787054767338595695 8.3787054767338595695 y final -7.472146324067760581 7.472146324067760581 z final -5.9981896989722258695 5.9981896989722258695 xy final -5.6279617261155953677e-05 xz final -0.44119878042622046044 yz final -2.805638455558776928e-05 remap Changing box ... triclinic box = (-8.3787055 -7.4702839 -5.9966946) to (8.3787055 7.4702839 5.9966946) with tilt (-5.6265589e-05 -0.44108881 -2.8049391e-05) triclinic box = (-8.3787055 -7.4721463 -5.9966946) to (8.3787055 7.4721463 5.9966946) with tilt (-5.6265589e-05 -0.44108881 -2.8049391e-05) triclinic box = (-8.3787055 -7.4721463 -5.9981897) to (8.3787055 7.4721463 5.9981897) with tilt (-5.6265589e-05 -0.44108881 -2.8049391e-05) triclinic box = (-8.3787055 -7.4721463 -5.9981897) to (8.3787055 7.4721463 5.9981897) with tilt (-5.6279617e-05 -0.44108881 -2.8049391e-05) triclinic box = (-8.3787055 -7.4721463 -5.9981897) to (8.3787055 7.4721463 5.9981897) with tilt (-5.6279617e-05 -0.44119878 -2.8049391e-05) triclinic box = (-8.3787055 -7.4721463 -5.9981897) to (8.3787055 7.4721463 5.9981897) with tilt (-5.6279617e-05 -0.44119878 -2.8056385e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195935 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020459214 estimated relative force accuracy = 6.1612315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.068774594 -3.823217 -12660.396 -8933.0555 -10524.267 2.4437457 -3459.6355 1.5762712 -88.165479 -12494.839 -8816.2403 -10386.644 2.4117895 -3414.3948 1.5556587 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 7.4740087733010778237 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 7.4740087733010778237 z final -5.9996847612102550684 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 7.4740087733010778237 z final -5.9996847612102550684 5.9996847612102550684 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 7.4740087733010778237 z final -5.9996847612102550684 5.9996847612102550684 xy final -5.6293645082008688752e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 7.4740087733010778237 z final -5.9996847612102550684 5.9996847612102550684 xy final -5.6293645082008688752e-05 xz final -0.44130875021196980246 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.380793887869636194 8.380793887869636194 y final -7.4740087733010778237 7.4740087733010778237 z final -5.9996847612102550684 5.9996847612102550684 xy final -5.6293645082008688752e-05 xz final -0.44130875021196980246 yz final -2.8063377672376302015e-05 remap Changing box ... triclinic box = (-8.3807939 -7.4721463 -5.9981897) to (8.3807939 7.4721463 5.9981897) with tilt (-5.6279617e-05 -0.44119878 -2.8056385e-05) triclinic box = (-8.3807939 -7.4740088 -5.9981897) to (8.3807939 7.4740088 5.9981897) with tilt (-5.6279617e-05 -0.44119878 -2.8056385e-05) triclinic box = (-8.3807939 -7.4740088 -5.9996848) to (8.3807939 7.4740088 5.9996848) with tilt (-5.6279617e-05 -0.44119878 -2.8056385e-05) triclinic box = (-8.3807939 -7.4740088 -5.9996848) to (8.3807939 7.4740088 5.9996848) with tilt (-5.6293645e-05 -0.44119878 -2.8056385e-05) triclinic box = (-8.3807939 -7.4740088 -5.9996848) to (8.3807939 7.4740088 5.9996848) with tilt (-5.6293645e-05 -0.44130875 -2.8056385e-05) triclinic box = (-8.3807939 -7.4740088 -5.9996848) to (8.3807939 7.4740088 5.9996848) with tilt (-5.6293645e-05 -0.44130875 -2.8063378e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919471 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002047307 estimated relative force accuracy = 6.1654043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.074523394 -3.8231428 -13401.618 -9673.1796 -11265.379 2.4451984 -3459.827 1.5764265 -88.163767 -13226.368 -9546.686 -11118.064 2.4132232 -3414.5838 1.555812 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 7.4758712225343950664 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 7.4758712225343950664 z final -6.0011798234482851555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 7.4758712225343950664 z final -6.0011798234482851555 6.0011798234482851555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 7.4758712225343950664 z final -6.0011798234482851555 6.0011798234482851555 xy final -5.6307672902861423826e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 7.4758712225343950664 z final -6.0011798234482851555 6.0011798234482851555 xy final -5.6307672902861423826e-05 xz final -0.44141871999771914448 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3828822990054128184 8.3828822990054128184 y final -7.4758712225343950664 7.4758712225343950664 z final -6.0011798234482851555 6.0011798234482851555 xy final -5.6307672902861423826e-05 xz final -0.44141871999771914448 yz final -2.8070370789164838138e-05 remap Changing box ... triclinic box = (-8.3828823 -7.4740088 -5.9996848) to (8.3828823 7.4740088 5.9996848) with tilt (-5.6293645e-05 -0.44130875 -2.8063378e-05) triclinic box = (-8.3828823 -7.4758712 -5.9996848) to (8.3828823 7.4758712 5.9996848) with tilt (-5.6293645e-05 -0.44130875 -2.8063378e-05) triclinic box = (-8.3828823 -7.4758712 -6.0011798) to (8.3828823 7.4758712 6.0011798) with tilt (-5.6293645e-05 -0.44130875 -2.8063378e-05) triclinic box = (-8.3828823 -7.4758712 -6.0011798) to (8.3828823 7.4758712 6.0011798) with tilt (-5.6307673e-05 -0.44130875 -2.8063378e-05) triclinic box = (-8.3828823 -7.4758712 -6.0011798) to (8.3828823 7.4758712 6.0011798) with tilt (-5.6307673e-05 -0.44141872 -2.8063378e-05) triclinic box = (-8.3828823 -7.4758712 -6.0011798) to (8.3828823 7.4758712 6.0011798) with tilt (-5.6307673e-05 -0.44141872 -2.8070371e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193485 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020486935 estimated relative force accuracy = 6.1695796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.080270507 -3.823066 -14142.871 -10413.455 -12006.212 2.4454751 -3460.5084 1.5771508 -88.161997 -13957.929 -10277.281 -11849.21 2.4134962 -3415.2563 1.5565268 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90072 ave 90072 max 90072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90072 Ave neighs/atom = 417 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 7.4777336717677114208 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 7.4777336717677114208 z final -6.0026748856863134662 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 7.4777336717677114208 z final -6.0026748856863134662 6.0026748856863134662 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 7.4777336717677114208 z final -6.0026748856863134662 6.0026748856863134662 xy final -5.6321700723714145348e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 7.4777336717677114208 z final -6.0026748856863134662 6.0026748856863134662 xy final -5.6321700723714145348e-05 xz final -0.44152868978346837547 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3849707101411894428 8.3849707101411894428 y final -7.4777336717677114208 7.4777336717677114208 z final -6.0026748856863134662 6.0026748856863134662 xy final -5.6321700723714145348e-05 xz final -0.44152868978346837547 yz final -2.8077363905953364097e-05 remap Changing box ... triclinic box = (-8.3849707 -7.4758712 -6.0011798) to (8.3849707 7.4758712 6.0011798) with tilt (-5.6307673e-05 -0.44141872 -2.8070371e-05) triclinic box = (-8.3849707 -7.4777337 -6.0011798) to (8.3849707 7.4777337 6.0011798) with tilt (-5.6307673e-05 -0.44141872 -2.8070371e-05) triclinic box = (-8.3849707 -7.4777337 -6.0026749) to (8.3849707 7.4777337 6.0026749) with tilt (-5.6307673e-05 -0.44141872 -2.8070371e-05) triclinic box = (-8.3849707 -7.4777337 -6.0026749) to (8.3849707 7.4777337 6.0026749) with tilt (-5.6321701e-05 -0.44141872 -2.8070371e-05) triclinic box = (-8.3849707 -7.4777337 -6.0026749) to (8.3849707 7.4777337 6.0026749) with tilt (-5.6321701e-05 -0.44152869 -2.8070371e-05) triclinic box = (-8.3849707 -7.4777337 -6.0026749) to (8.3849707 7.4777337 6.0026749) with tilt (-5.6321701e-05 -0.44152869 -2.8077364e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020500808 estimated relative force accuracy = 6.1737573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.086018304 -3.8229843 -14883.39 -11152.879 -12746.27 2.4475659 -3461.2701 1.5769939 -88.160113 -14688.764 -11007.036 -12579.59 2.4155598 -3416.008 1.556372 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89928 ave 89928 max 89928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89928 Ave neighs/atom = 416.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 7.4795961210010286635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 7.4795961210010286635 z final -6.0041699479243426651 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 7.4795961210010286635 z final -6.0041699479243426651 6.0041699479243426651 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 7.4795961210010286635 z final -6.0041699479243426651 6.0041699479243426651 xy final -5.6335728544566880422e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 7.4795961210010286635 z final -6.0041699479243426651 6.0041699479243426651 xy final -5.6335728544566880422e-05 xz final -0.44163865956921771749 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3870591212769660672 8.3870591212769660672 y final -7.4795961210010286635 7.4795961210010286635 z final -6.0041699479243426651 6.0041699479243426651 xy final -5.6335728544566880422e-05 xz final -0.44163865956921771749 yz final -2.8084357022741896832e-05 remap Changing box ... triclinic box = (-8.3870591 -7.4777337 -6.0026749) to (8.3870591 7.4777337 6.0026749) with tilt (-5.6321701e-05 -0.44152869 -2.8077364e-05) triclinic box = (-8.3870591 -7.4795961 -6.0026749) to (8.3870591 7.4795961 6.0026749) with tilt (-5.6321701e-05 -0.44152869 -2.8077364e-05) triclinic box = (-8.3870591 -7.4795961 -6.0041699) to (8.3870591 7.4795961 6.0041699) with tilt (-5.6321701e-05 -0.44152869 -2.8077364e-05) triclinic box = (-8.3870591 -7.4795961 -6.0041699) to (8.3870591 7.4795961 6.0041699) with tilt (-5.6335729e-05 -0.44152869 -2.8077364e-05) triclinic box = (-8.3870591 -7.4795961 -6.0041699) to (8.3870591 7.4795961 6.0041699) with tilt (-5.6335729e-05 -0.44163866 -2.8077364e-05) triclinic box = (-8.3870591 -7.4795961 -6.0041699) to (8.3870591 7.4795961 6.0041699) with tilt (-5.6335729e-05 -0.44163866 -2.8084357e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191036 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020514689 estimated relative force accuracy = 6.1779375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.091770528 -3.8228948 -15622.278 -11891.225 -13484.626 2.4487166 -3462.1251 1.5775079 -88.15805 -15417.99 -11735.727 -13308.291 2.4166954 -3416.8518 1.5568792 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 7.4814585702343467943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 7.4814585702343467943 z final -6.0056650101623718641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 7.4814585702343467943 z final -6.0056650101623718641 6.0056650101623718641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 7.4814585702343467943 z final -6.0056650101623718641 6.0056650101623718641 xy final -5.6349756365419615496e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 7.4814585702343467943 z final -6.0056650101623718641 6.0056650101623718641 xy final -5.6349756365419615496e-05 xz final -0.44174862935496705951 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3891475324127426916 8.3891475324127426916 y final -7.4814585702343467943 7.4814585702343467943 z final -6.0056650101623718641 6.0056650101623718641 xy final -5.6349756365419615496e-05 xz final -0.44174862935496705951 yz final -2.8091350139530432955e-05 remap Changing box ... triclinic box = (-8.3891475 -7.4795961 -6.0041699) to (8.3891475 7.4795961 6.0041699) with tilt (-5.6335729e-05 -0.44163866 -2.8084357e-05) triclinic box = (-8.3891475 -7.4814586 -6.0041699) to (8.3891475 7.4814586 6.0041699) with tilt (-5.6335729e-05 -0.44163866 -2.8084357e-05) triclinic box = (-8.3891475 -7.4814586 -6.005665) to (8.3891475 7.4814586 6.005665) with tilt (-5.6335729e-05 -0.44163866 -2.8084357e-05) triclinic box = (-8.3891475 -7.4814586 -6.005665) to (8.3891475 7.4814586 6.005665) with tilt (-5.6349756e-05 -0.44163866 -2.8084357e-05) triclinic box = (-8.3891475 -7.4814586 -6.005665) to (8.3891475 7.4814586 6.005665) with tilt (-5.6349756e-05 -0.44174863 -2.8084357e-05) triclinic box = (-8.3891475 -7.4814586 -6.005665) to (8.3891475 7.4814586 6.005665) with tilt (-5.6349756e-05 -0.44174863 -2.809135e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2881375 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285502 estimated relative force accuracy = 8.5180948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18225 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.097550908 -3.8228032 -16362.124 -12629.323 -14223.907 2.4478661 -3462.9722 1.5790893 -88.155936 -16148.161 -12464.172 -14037.905 2.415856 -3417.6878 1.5584399 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89856 ave 89856 max 89856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89856 Ave neighs/atom = 416 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 7.4833210194676622606 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 7.4833210194676622606 z final -6.0071600724004001748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 7.4833210194676622606 z final -6.0071600724004001748 6.0071600724004001748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 7.4833210194676622606 z final -6.0071600724004001748 6.0071600724004001748 xy final -5.6363784186272337018e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 7.4833210194676622606 z final -6.0071600724004001748 6.0071600724004001748 xy final -5.6363784186272337018e-05 xz final -0.44185859914071629051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3912359435485175396 8.3912359435485175396 y final -7.4833210194676622606 7.4833210194676622606 z final -6.0071600724004001748 6.0071600724004001748 xy final -5.6363784186272337018e-05 xz final -0.44185859914071629051 yz final -2.8098343256318958914e-05 remap Changing box ... triclinic box = (-8.3912359 -7.4814586 -6.005665) to (8.3912359 7.4814586 6.005665) with tilt (-5.6349756e-05 -0.44174863 -2.809135e-05) triclinic box = (-8.3912359 -7.483321 -6.005665) to (8.3912359 7.483321 6.005665) with tilt (-5.6349756e-05 -0.44174863 -2.809135e-05) triclinic box = (-8.3912359 -7.483321 -6.0071601) to (8.3912359 7.483321 6.0071601) with tilt (-5.6349756e-05 -0.44174863 -2.809135e-05) triclinic box = (-8.3912359 -7.483321 -6.0071601) to (8.3912359 7.483321 6.0071601) with tilt (-5.6363784e-05 -0.44174863 -2.809135e-05) triclinic box = (-8.3912359 -7.483321 -6.0071601) to (8.3912359 7.483321 6.0071601) with tilt (-5.6363784e-05 -0.4418586 -2.809135e-05) triclinic box = (-8.3912359 -7.483321 -6.0071601) to (8.3912359 7.483321 6.0071601) with tilt (-5.6363784e-05 -0.4418586 -2.8098343e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188587 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020542475 estimated relative force accuracy = 6.1863053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.10326799 -3.8227061 -17099.517 -13366.141 -14960.978 2.4487444 -3463.5723 1.5788405 -88.153697 -16875.911 -13191.356 -14765.337 2.4167228 -3418.2801 1.5581944 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 415.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 7.4851834687009803915 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 7.4851834687009803915 z final -6.0086551346384293737 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 7.4851834687009803915 z final -6.0086551346384293737 6.0086551346384293737 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 7.4851834687009803915 z final -6.0086551346384293737 6.0086551346384293737 xy final -5.6377812007125072092e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 7.4851834687009803915 z final -6.0086551346384293737 6.0086551346384293737 xy final -5.6377812007125072092e-05 xz final -0.44196856892646563253 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.393324354684294164 8.393324354684294164 y final -7.4851834687009803915 7.4851834687009803915 z final -6.0086551346384293737 6.0086551346384293737 xy final -5.6377812007125072092e-05 xz final -0.44196856892646563253 yz final -2.8105336373107491648e-05 remap Changing box ... triclinic box = (-8.3933244 -7.483321 -6.0071601) to (8.3933244 7.483321 6.0071601) with tilt (-5.6363784e-05 -0.4418586 -2.8098343e-05) triclinic box = (-8.3933244 -7.4851835 -6.0071601) to (8.3933244 7.4851835 6.0071601) with tilt (-5.6363784e-05 -0.4418586 -2.8098343e-05) triclinic box = (-8.3933244 -7.4851835 -6.0086551) to (8.3933244 7.4851835 6.0086551) with tilt (-5.6363784e-05 -0.4418586 -2.8098343e-05) triclinic box = (-8.3933244 -7.4851835 -6.0086551) to (8.3933244 7.4851835 6.0086551) with tilt (-5.6377812e-05 -0.4418586 -2.8098343e-05) triclinic box = (-8.3933244 -7.4851835 -6.0086551) to (8.3933244 7.4851835 6.0086551) with tilt (-5.6377812e-05 -0.44196857 -2.8098343e-05) triclinic box = (-8.3933244 -7.4851835 -6.0086551) to (8.3933244 7.4851835 6.0086551) with tilt (-5.6377812e-05 -0.44196857 -2.8105336e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187362 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020556381 estimated relative force accuracy = 6.1904929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.10901707 -3.8226057 -17837.237 -14102.748 -15698.246 2.4503209 -3464.2932 1.5787764 -88.151382 -17603.984 -13918.33 -15492.965 2.4182787 -3418.9915 1.5581312 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 415.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 7.4870459179342958578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 7.4870459179342958578 z final -6.0101501968764576844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 7.4870459179342958578 z final -6.0101501968764576844 6.0101501968764576844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 7.4870459179342958578 z final -6.0101501968764576844 6.0101501968764576844 xy final -5.6391839827977793614e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 7.4870459179342958578 z final -6.0101501968764576844 6.0101501968764576844 xy final -5.6391839827977793614e-05 xz final -0.44207853871221491904 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3954127658200690121 8.3954127658200690121 y final -7.4870459179342958578 7.4870459179342958578 z final -6.0101501968764576844 6.0101501968764576844 xy final -5.6391839827977793614e-05 xz final -0.44207853871221491904 yz final -2.8112329489896020995e-05 remap Changing box ... triclinic box = (-8.3954128 -7.4851835 -6.0086551) to (8.3954128 7.4851835 6.0086551) with tilt (-5.6377812e-05 -0.44196857 -2.8105336e-05) triclinic box = (-8.3954128 -7.4870459 -6.0086551) to (8.3954128 7.4870459 6.0086551) with tilt (-5.6377812e-05 -0.44196857 -2.8105336e-05) triclinic box = (-8.3954128 -7.4870459 -6.0101502) to (8.3954128 7.4870459 6.0101502) with tilt (-5.6377812e-05 -0.44196857 -2.8105336e-05) triclinic box = (-8.3954128 -7.4870459 -6.0101502) to (8.3954128 7.4870459 6.0101502) with tilt (-5.639184e-05 -0.44196857 -2.8105336e-05) triclinic box = (-8.3954128 -7.4870459 -6.0101502) to (8.3954128 7.4870459 6.0101502) with tilt (-5.639184e-05 -0.44207854 -2.8105336e-05) triclinic box = (-8.3954128 -7.4870459 -6.0101502) to (8.3954128 7.4870459 6.0101502) with tilt (-5.639184e-05 -0.44207854 -2.8112329e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186138 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020570294 estimated relative force accuracy = 6.194683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0.11476619 -3.8224986 -18573.855 -14838.511 -16434.323 2.4508554 -3465.1721 1.5799825 -88.148914 -18330.97 -14644.471 -16219.416 2.4188062 -3419.859 1.5593215 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89640 ave 89640 max 89640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89640 Ave neighs/atom = 415 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 251.92938935620196617 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 $(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 -8.3494677208329957097 8.3494677208329957097 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 -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 $(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 -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 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 -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 $(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 -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 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 -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final -5.60832277692177304e-05 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final -5.60832277692177304e-05 xz final -0.43965920342573022728 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3494677208329957097 8.3494677208329957097 y final -7.4460720348013236247 7.4460720348013236247 z final -5.9772588276398215257 5.9772588276398215257 xy final -5.60832277692177304e-05 xz final -0.43965920342573022728 yz final -2.7958480920548334708e-05 remap Changing box ... triclinic box = (-8.3494677 -7.4870459 -6.0101502) to (8.3494677 7.4870459 6.0101502) with tilt (-5.639184e-05 -0.44207854 -2.8112329e-05) triclinic box = (-8.3494677 -7.446072 -6.0101502) to (8.3494677 7.446072 6.0101502) with tilt (-5.639184e-05 -0.44207854 -2.8112329e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.639184e-05 -0.44207854 -2.8112329e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.44207854 -2.8112329e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.4396592 -2.8112329e-05) triclinic box = (-8.3494677 -7.446072 -5.9772588) to (8.3494677 7.446072 5.9772588) with tilt (-5.6083228e-05 -0.4396592 -2.7958481e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020266086 estimated relative force accuracy = 6.1030715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2163 0 -3.823758 -2203.562 1510.8657 -73.106092 2.4337147 -3450.4082 1.5696725 -88.177955 -2174.7466 1491.1085 -72.150103 2.4018896 -3405.2881 1.5491463 2192 0 -3.8238376 3.3236713 7.740602 5.3441765 0.030243655 -3.2584381 -0.01056546 -88.179791 3.2802086 7.6393802 5.2742921 0.029848167 -3.2158284 -0.010427298 Loop time of 0.170236 on 1 procs for 29 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1779554929543 -88.1797905988605 -88.1797905988605 Force two-norm initial, final = 235.62359 0.0023397644 Force max component initial, final = 206.04133 0.0014474899 Final line search alpha, max atom move = 0.034224931 4.954024e-05 Iterations, force evaluations = 29 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062905 | 0.062905 | 0.062905 | 0.0 | 36.95 Bond | 0.0029393 | 0.0029393 | 0.0029393 | 0.0 | 1.73 Kspace | 0.037457 | 0.037457 | 0.037457 | 0.0 | 22.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069371 | 0.00069371 | 0.00069371 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 | 0.0 | 0.02 Other | | 0.06621 | | | 38.89 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215689 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020222589 estimated relative force accuracy = 6.0899727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2192 0.072380639 -3.8238376 -0.012081371 -0.020282844 -0.028696569 0.030203266 0.0015598973 -0.010557445 -88.179791 -0.011923386 -0.020017611 -0.028321312 0.029808306 0.0015394989 -0.010419388 2476 0.00080291085 -3.8239392 -3539.0054 -305.53813 -1484.9363 0.9762374 -3349.2171 0.62881015 -88.182134 -3492.7267 -301.54269 -1465.5182 0.9634714 -3305.4202 0.62058737 Loop time of 0.865193 on 1 procs for 284 steps with 216 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 = -88.1797905435318 -88.1821336683053 -88.1821340529267 Force two-norm initial, final = 21.705843 0.2273537 Force max component initial, final = 1.6691372 0.018515564 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 284 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52578 | 0.52578 | 0.52578 | 0.0 | 60.77 Bond | 0.022528 | 0.022528 | 0.022528 | 0.0 | 2.60 Kspace | 0.30937 | 0.30937 | 0.30937 | 0.0 | 35.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058301 | 0.0058301 | 0.0058301 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00169 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 10 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3397269821496422537 variable xhi_orig string $(xhi) variable xhi_orig string 8.3397269821496422537 variable ylo_orig string $(ylo) variable ylo_orig string -7.4529140418541146573 variable yhi_orig string $(yhi) variable yhi_orig string 7.4529140418541146573 variable zlo_orig string $(zlo) variable zlo_orig string -5.9772430901171311746 variable zhi_orig string $(zhi) variable zhi_orig string 5.9772430901171311746 variable xy_orig string $(xy) variable xy_orig string -2.250866574240599537e-05 variable xz_orig string $(xz) variable xz_orig string -0.48441494699851528338 variable yz_orig string $(yz) variable yz_orig string -1.1164550605211349203e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 7.4156494716448442261 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 7.4156494716448442261 z final -5.9473568746665455009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 7.4156494716448442261 z final -5.9473568746665455009 5.9473568746665455009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 7.4156494716448442261 z final -5.9473568746665455009 5.9473568746665455009 xy final -2.2396122413693965257e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 7.4156494716448442261 z final -5.9473568746665455009 5.9473568746665455009 xy final -2.2396122413693965257e-05 xz final -0.48199287226352272029 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980283472388940424 8.2980283472388940424 y final -7.4156494716448442261 7.4156494716448442261 z final -5.9473568746665455009 5.9473568746665455009 xy final -2.2396122413693965257e-05 xz final -0.48199287226352272029 yz final -1.110872785218529255e-05 remap Changing box ... triclinic box = (-8.2980283 -7.452914 -5.9772431) to (8.2980283 7.452914 5.9772431) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.2980283 -7.4156495 -5.9772431) to (8.2980283 7.4156495 5.9772431) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.2980283 -7.4156495 -5.9473569) to (8.2980283 7.4156495 5.9473569) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.2980283 -7.4156495 -5.9473569) to (8.2980283 7.4156495 5.9473569) with tilt (-2.2396122e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.2980283 -7.4156495 -5.9473569) to (8.2980283 7.4156495 5.9473569) with tilt (-2.2396122e-05 -0.48199287 -1.1164551e-05) triclinic box = (-8.2980283 -7.4156495 -5.9473569) to (8.2980283 7.4156495 5.9473569) with tilt (-2.2396122e-05 -0.48199287 -1.1108728e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29240194 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019950255 estimated relative force accuracy = 6.0079602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.11552972 -3.8232326 11652.931 14874.924 13703.02 0.97018056 -3342.6559 0.62585069 -88.165839 11500.549 14680.409 13523.829 0.95749377 -3298.9449 0.61766661 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92592 ave 92592 max 92592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92592 Ave neighs/atom = 428.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13234.928872317883361 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 -8.3001132789844316306 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 7.4175127001553073924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 7.4175127001553073924 z final -5.9488511854390742073 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 7.4175127001553073924 z final -5.9488511854390742073 5.9488511854390742073 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 7.4175127001553073924 z final -5.9488511854390742073 5.9488511854390742073 xy final -2.2401749580129565577e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 7.4175127001553073924 z final -5.9488511854390742073 5.9488511854390742073 xy final -2.2401749580129565577e-05 xz final -0.48211397600027233734 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001132789844316306 8.3001132789844316306 y final -7.4175127001553073924 7.4175127001553073924 z final -5.9488511854390742073 5.9488511854390742073 xy final -2.2401749580129565577e-05 xz final -0.48211397600027233734 yz final -1.1111518989836594536e-05 remap Changing box ... triclinic box = (-8.3001133 -7.4156495 -5.9473569) to (8.3001133 7.4156495 5.9473569) with tilt (-2.2396122e-05 -0.48199287 -1.1108728e-05) triclinic box = (-8.3001133 -7.4175127 -5.9473569) to (8.3001133 7.4175127 5.9473569) with tilt (-2.2396122e-05 -0.48199287 -1.1108728e-05) triclinic box = (-8.3001133 -7.4175127 -5.9488512) to (8.3001133 7.4175127 5.9488512) with tilt (-2.2396122e-05 -0.48199287 -1.1108728e-05) triclinic box = (-8.3001133 -7.4175127 -5.9488512) to (8.3001133 7.4175127 5.9488512) with tilt (-2.240175e-05 -0.48199287 -1.1108728e-05) triclinic box = (-8.3001133 -7.4175127 -5.9488512) to (8.3001133 7.4175127 5.9488512) with tilt (-2.240175e-05 -0.48211398 -1.1108728e-05) triclinic box = (-8.3001133 -7.4175127 -5.9488512) to (8.3001133 7.4175127 5.9488512) with tilt (-2.240175e-05 -0.48211398 -1.1111519e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238968 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019963795 estimated relative force accuracy = 6.0120374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.10976162 -3.8233113 10885.949 14109.672 12936.531 0.96975291 -3343.464 0.62633849 -88.167654 10743.596 13925.164 12767.363 0.95707171 -3299.7424 0.61814803 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92520 ave 92520 max 92520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92520 Ave neighs/atom = 428.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12478.707723309471476 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 -8.3021982107299692188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 7.4193759286657714469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 7.4193759286657714469 z final -5.95034549621160469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 7.4193759286657714469 z final -5.95034549621160469 5.95034549621160469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 7.4193759286657714469 z final -5.95034549621160469 5.95034549621160469 xy final -2.2407376746565169285e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 7.4193759286657714469 z final -5.95034549621160469 5.95034549621160469 xy final -2.2407376746565169285e-05 xz final -0.4822350797370220099 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3021982107299692188 8.3021982107299692188 y final -7.4193759286657714469 7.4193759286657714469 z final -5.95034549621160469 5.95034549621160469 xy final -2.2407376746565169285e-05 xz final -0.4822350797370220099 yz final -1.1114310127487898216e-05 remap Changing box ... triclinic box = (-8.3021982 -7.4175127 -5.9488512) to (8.3021982 7.4175127 5.9488512) with tilt (-2.240175e-05 -0.48211398 -1.1111519e-05) triclinic box = (-8.3021982 -7.4193759 -5.9488512) to (8.3021982 7.4193759 5.9488512) with tilt (-2.240175e-05 -0.48211398 -1.1111519e-05) triclinic box = (-8.3021982 -7.4193759 -5.9503455) to (8.3021982 7.4193759 5.9503455) with tilt (-2.240175e-05 -0.48211398 -1.1111519e-05) triclinic box = (-8.3021982 -7.4193759 -5.9503455) to (8.3021982 7.4193759 5.9503455) with tilt (-2.2407377e-05 -0.48211398 -1.1111519e-05) triclinic box = (-8.3021982 -7.4193759 -5.9503455) to (8.3021982 7.4193759 5.9503455) with tilt (-2.2407377e-05 -0.48223508 -1.1111519e-05) triclinic box = (-8.3021982 -7.4193759 -5.9503455) to (8.3021982 7.4193759 5.9503455) with tilt (-2.2407377e-05 -0.48223508 -1.111431e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237742 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019977342 estimated relative force accuracy = 6.0161172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.10399195 -3.8233891 10119.53 13343.799 12170.477 0.96969465 -3344.0565 0.6242436 -88.169447 9987.1999 13169.306 12011.327 0.95701422 -3300.3272 0.61608053 Loop time of 4.91e-07 on 1 procs for 0 steps with 216 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11722.610944329575432 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 -8.304283142475506807 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 7.4212391571762346132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 7.4212391571762346132 z final -5.9518398069841333964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 7.4212391571762346132 z final -5.9518398069841333964 5.9518398069841333964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 7.4212391571762346132 z final -5.9518398069841333964 5.9518398069841333964 xy final -2.2413003913000769605e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 7.4212391571762346132 z final -5.9518398069841333964 5.9518398069841333964 xy final -2.2413003913000769605e-05 xz final -0.48235618347377162696 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.304283142475506807 8.304283142475506807 y final -7.4212391571762346132 7.4212391571762346132 z final -5.9518398069841333964 5.9518398069841333964 xy final -2.2413003913000769605e-05 xz final -0.48235618347377162696 yz final -1.1117101265139201895e-05 remap Changing box ... triclinic box = (-8.3042831 -7.4193759 -5.9503455) to (8.3042831 7.4193759 5.9503455) with tilt (-2.2407377e-05 -0.48223508 -1.111431e-05) triclinic box = (-8.3042831 -7.4212392 -5.9503455) to (8.3042831 7.4212392 5.9503455) with tilt (-2.2407377e-05 -0.48223508 -1.111431e-05) triclinic box = (-8.3042831 -7.4212392 -5.9518398) to (8.3042831 7.4212392 5.9518398) with tilt (-2.2407377e-05 -0.48223508 -1.111431e-05) triclinic box = (-8.3042831 -7.4212392 -5.9518398) to (8.3042831 7.4212392 5.9518398) with tilt (-2.2413004e-05 -0.48223508 -1.111431e-05) triclinic box = (-8.3042831 -7.4212392 -5.9518398) to (8.3042831 7.4212392 5.9518398) with tilt (-2.2413004e-05 -0.48235618 -1.111431e-05) triclinic box = (-8.3042831 -7.4212392 -5.9518398) to (8.3042831 7.4212392 5.9518398) with tilt (-2.2413004e-05 -0.48235618 -1.1117101e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29236517 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019990897 estimated relative force accuracy = 6.0201994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.09822284 -3.8234597 9354.3661 12579.75 11405.501 0.97107099 -3344.3768 0.626317 -88.171076 9232.0415 12415.248 11256.354 0.95837256 -3300.6432 0.61812682 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10967.881353811621011 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 -8.3063680742210443952 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 7.4231023856866977795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 7.4231023856866977795 z final -5.9533341177566629909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 7.4231023856866977795 z final -5.9533341177566629909 5.9533341177566629909 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 7.4231023856866977795 z final -5.9533341177566629909 5.9533341177566629909 xy final -2.2418631079436369925e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 7.4231023856866977795 z final -5.9533341177566629909 5.9533341177566629909 xy final -2.2418631079436369925e-05 xz final -0.48247728721052124401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063680742210443952 8.3063680742210443952 y final -7.4231023856866977795 7.4231023856866977795 z final -5.9533341177566629909 5.9533341177566629909 xy final -2.2418631079436369925e-05 xz final -0.48247728721052124401 yz final -1.1119892402790503881e-05 remap Changing box ... triclinic box = (-8.3063681 -7.4212392 -5.9518398) to (8.3063681 7.4212392 5.9518398) with tilt (-2.2413004e-05 -0.48235618 -1.1117101e-05) triclinic box = (-8.3063681 -7.4231024 -5.9518398) to (8.3063681 7.4231024 5.9518398) with tilt (-2.2413004e-05 -0.48235618 -1.1117101e-05) triclinic box = (-8.3063681 -7.4231024 -5.9533341) to (8.3063681 7.4231024 5.9533341) with tilt (-2.2413004e-05 -0.48235618 -1.1117101e-05) triclinic box = (-8.3063681 -7.4231024 -5.9533341) to (8.3063681 7.4231024 5.9533341) with tilt (-2.2418631e-05 -0.48235618 -1.1117101e-05) triclinic box = (-8.3063681 -7.4231024 -5.9533341) to (8.3063681 7.4231024 5.9533341) with tilt (-2.2418631e-05 -0.48247729 -1.1117101e-05) triclinic box = (-8.3063681 -7.4231024 -5.9533341) to (8.3063681 7.4231024 5.9533341) with tilt (-2.2418631e-05 -0.48247729 -1.1119892e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235291 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020004461 estimated relative force accuracy = 6.024284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.092453726 -3.8235242 8590.1071 11816.302 10641.307 0.97047577 -3344.4833 0.62483017 -88.172564 8477.7765 11661.783 10502.154 0.95778512 -3300.7484 0.61665943 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10213.904472963462467 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 -8.3084530059665802071 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 7.4249656141971618339 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 7.4249656141971618339 z final -5.9548284285291916973 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 7.4249656141971618339 z final -5.9548284285291916973 5.9548284285291916973 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 7.4249656141971618339 z final -5.9548284285291916973 5.9548284285291916973 xy final -2.2424258245871973633e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 7.4249656141971618339 z final -5.9548284285291916973 5.9548284285291916973 xy final -2.2424258245871973633e-05 xz final -0.48259839094727086106 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084530059665802071 8.3084530059665802071 y final -7.4249656141971618339 7.4249656141971618339 z final -5.9548284285291916973 5.9548284285291916973 xy final -2.2424258245871973633e-05 xz final -0.48259839094727086106 yz final -1.1122683540441805867e-05 remap Changing box ... triclinic box = (-8.308453 -7.4231024 -5.9533341) to (8.308453 7.4231024 5.9533341) with tilt (-2.2418631e-05 -0.48247729 -1.1119892e-05) triclinic box = (-8.308453 -7.4249656 -5.9533341) to (8.308453 7.4249656 5.9533341) with tilt (-2.2418631e-05 -0.48247729 -1.1119892e-05) triclinic box = (-8.308453 -7.4249656 -5.9548284) to (8.308453 7.4249656 5.9548284) with tilt (-2.2418631e-05 -0.48247729 -1.1119892e-05) triclinic box = (-8.308453 -7.4249656 -5.9548284) to (8.308453 7.4249656 5.9548284) with tilt (-2.2424258e-05 -0.48247729 -1.1119892e-05) triclinic box = (-8.308453 -7.4249656 -5.9548284) to (8.308453 7.4249656 5.9548284) with tilt (-2.2424258e-05 -0.48259839 -1.1119892e-05) triclinic box = (-8.308453 -7.4249656 -5.9548284) to (8.308453 7.4249656 5.9548284) with tilt (-2.2424258e-05 -0.48259839 -1.1122684e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234065 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020018033 estimated relative force accuracy = 6.0283711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.086683624 -3.8235881 7825.8875 11052.741 9877.3898 0.97098983 -3344.9673 0.62680035 -88.174037 7723.5505 10908.207 9748.2258 0.95829246 -3301.2261 0.61860385 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9459.9945224533348664 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 -8.3105379377121195716 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 7.4268288427076258884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 7.4268288427076258884 z final -5.9563227393017212918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 7.4268288427076258884 z final -5.9563227393017212918 5.9563227393017212918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 7.4268288427076258884 z final -5.9563227393017212918 5.9563227393017212918 xy final -2.2429885412307573952e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 7.4268288427076258884 z final -5.9563227393017212918 5.9563227393017212918 xy final -2.2429885412307573952e-05 xz final -0.48271949468402047811 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105379377121195716 8.3105379377121195716 y final -7.4268288427076258884 7.4268288427076258884 z final -5.9563227393017212918 5.9563227393017212918 xy final -2.2429885412307573952e-05 xz final -0.48271949468402047811 yz final -1.1125474678093109546e-05 remap Changing box ... triclinic box = (-8.3105379 -7.4249656 -5.9548284) to (8.3105379 7.4249656 5.9548284) with tilt (-2.2424258e-05 -0.48259839 -1.1122684e-05) triclinic box = (-8.3105379 -7.4268288 -5.9548284) to (8.3105379 7.4268288 5.9548284) with tilt (-2.2424258e-05 -0.48259839 -1.1122684e-05) triclinic box = (-8.3105379 -7.4268288 -5.9563227) to (8.3105379 7.4268288 5.9563227) with tilt (-2.2424258e-05 -0.48259839 -1.1122684e-05) triclinic box = (-8.3105379 -7.4268288 -5.9563227) to (8.3105379 7.4268288 5.9563227) with tilt (-2.2429885e-05 -0.48259839 -1.1122684e-05) triclinic box = (-8.3105379 -7.4268288 -5.9563227) to (8.3105379 7.4268288 5.9563227) with tilt (-2.2429885e-05 -0.48271949 -1.1122684e-05) triclinic box = (-8.3105379 -7.4268288 -5.9563227) to (8.3105379 7.4268288 5.9563227) with tilt (-2.2429885e-05 -0.48271949 -1.1125475e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2923284 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020031613 estimated relative force accuracy = 6.0324607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.080913222 -3.8236465 7062.4611 10290.054 9114.2691 0.97126281 -3345.4803 0.62617109 -88.175383 6970.1072 10155.494 8995.0842 0.95856187 -3301.7323 0.61798282 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8706.89520464394991 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 -8.3126228694576553835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 7.4286920712180890547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 7.4286920712180890547 z final -5.9578170500742508864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 7.4286920712180890547 z final -5.9578170500742508864 5.9578170500742508864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 7.4286920712180890547 z final -5.9578170500742508864 5.9578170500742508864 xy final -2.243551257874317766e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 7.4286920712180890547 z final -5.9578170500742508864 5.9578170500742508864 xy final -2.243551257874317766e-05 xz final -0.48284059842077009517 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126228694576553835 8.3126228694576553835 y final -7.4286920712180890547 7.4286920712180890547 z final -5.9578170500742508864 5.9578170500742508864 xy final -2.243551257874317766e-05 xz final -0.48284059842077009517 yz final -1.1128265815744413226e-05 remap Changing box ... triclinic box = (-8.3126229 -7.4268288 -5.9563227) to (8.3126229 7.4268288 5.9563227) with tilt (-2.2429885e-05 -0.48271949 -1.1125475e-05) triclinic box = (-8.3126229 -7.4286921 -5.9563227) to (8.3126229 7.4286921 5.9563227) with tilt (-2.2429885e-05 -0.48271949 -1.1125475e-05) triclinic box = (-8.3126229 -7.4286921 -5.9578171) to (8.3126229 7.4286921 5.9578171) with tilt (-2.2429885e-05 -0.48271949 -1.1125475e-05) triclinic box = (-8.3126229 -7.4286921 -5.9578171) to (8.3126229 7.4286921 5.9578171) with tilt (-2.2435513e-05 -0.48271949 -1.1125475e-05) triclinic box = (-8.3126229 -7.4286921 -5.9578171) to (8.3126229 7.4286921 5.9578171) with tilt (-2.2435513e-05 -0.4828406 -1.1125475e-05) triclinic box = (-8.3126229 -7.4286921 -5.9578171) to (8.3126229 7.4286921 5.9578171) with tilt (-2.2435513e-05 -0.4828406 -1.1128266e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231614 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020045201 estimated relative force accuracy = 6.0365527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.075142354 -3.8237006 6299.7335 9528.067 8351.8695 0.971663 -3346.0085 0.62592359 -88.176631 6217.3535 9403.471 8242.6543 0.95895682 -3302.2537 0.61773855 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91944 ave 91944 max 91944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91944 Ave neighs/atom = 425.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7954.492954588471548 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 -8.3147078012031929717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 7.430555299728552221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 7.430555299728552221 z final -5.9593113608467795927 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 7.430555299728552221 z final -5.9593113608467795927 5.9593113608467795927 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 7.430555299728552221 z final -5.9593113608467795927 5.9593113608467795927 xy final -2.244113974517877798e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 7.430555299728552221 z final -5.9593113608467795927 5.9593113608467795927 xy final -2.244113974517877798e-05 xz final -0.48296170215751971222 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3147078012031929717 8.3147078012031929717 y final -7.430555299728552221 7.430555299728552221 z final -5.9593113608467795927 5.9593113608467795927 xy final -2.244113974517877798e-05 xz final -0.48296170215751971222 yz final -1.1131056953395715211e-05 remap Changing box ... triclinic box = (-8.3147078 -7.4286921 -5.9578171) to (8.3147078 7.4286921 5.9578171) with tilt (-2.2435513e-05 -0.4828406 -1.1128266e-05) triclinic box = (-8.3147078 -7.4305553 -5.9578171) to (8.3147078 7.4305553 5.9578171) with tilt (-2.2435513e-05 -0.4828406 -1.1128266e-05) triclinic box = (-8.3147078 -7.4305553 -5.9593114) to (8.3147078 7.4305553 5.9593114) with tilt (-2.2435513e-05 -0.4828406 -1.1128266e-05) triclinic box = (-8.3147078 -7.4305553 -5.9593114) to (8.3147078 7.4305553 5.9593114) with tilt (-2.244114e-05 -0.4828406 -1.1128266e-05) triclinic box = (-8.3147078 -7.4305553 -5.9593114) to (8.3147078 7.4305553 5.9593114) with tilt (-2.244114e-05 -0.4829617 -1.1128266e-05) triclinic box = (-8.3147078 -7.4305553 -5.9593114) to (8.3147078 7.4305553 5.9593114) with tilt (-2.244114e-05 -0.4829617 -1.1131057e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230389 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020058797 estimated relative force accuracy = 6.0406472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.069371153 -3.8237498 5537.8091 8766.865 7590.2465 0.97216257 -3346.5043 0.62559741 -88.177765 5465.3926 8652.223 7490.9909 0.95944986 -3302.7429 0.61741664 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7202.868837232248552 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 -8.3167927329487305599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 7.4324185282390153873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 7.4324185282390153873 z final -5.9608056716193091873 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 7.4324185282390153873 z final -5.9608056716193091873 5.9608056716193091873 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 7.4324185282390153873 z final -5.9608056716193091873 5.9608056716193091873 xy final -2.24467669116143783e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 7.4324185282390153873 z final -5.9608056716193091873 5.9608056716193091873 xy final -2.24467669116143783e-05 xz final -0.48308280589426932927 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167927329487305599 8.3167927329487305599 y final -7.4324185282390153873 7.4324185282390153873 z final -5.9608056716193091873 5.9608056716193091873 xy final -2.24467669116143783e-05 xz final -0.48308280589426932927 yz final -1.1133848091047017197e-05 remap Changing box ... triclinic box = (-8.3167927 -7.4305553 -5.9593114) to (8.3167927 7.4305553 5.9593114) with tilt (-2.244114e-05 -0.4829617 -1.1131057e-05) triclinic box = (-8.3167927 -7.4324185 -5.9593114) to (8.3167927 7.4324185 5.9593114) with tilt (-2.244114e-05 -0.4829617 -1.1131057e-05) triclinic box = (-8.3167927 -7.4324185 -5.9608057) to (8.3167927 7.4324185 5.9608057) with tilt (-2.244114e-05 -0.4829617 -1.1131057e-05) triclinic box = (-8.3167927 -7.4324185 -5.9608057) to (8.3167927 7.4324185 5.9608057) with tilt (-2.2446767e-05 -0.4829617 -1.1131057e-05) triclinic box = (-8.3167927 -7.4324185 -5.9608057) to (8.3167927 7.4324185 5.9608057) with tilt (-2.2446767e-05 -0.48308281 -1.1131057e-05) triclinic box = (-8.3167927 -7.4324185 -5.9608057) to (8.3167927 7.4324185 5.9608057) with tilt (-2.2446767e-05 -0.48308281 -1.1133848e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229164 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072402 estimated relative force accuracy = 6.0447441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.063599502 -3.8237918 4777.4002 8007.2936 6829.8526 0.97199438 -3346.5375 0.62650346 -88.178735 4714.9274 7902.5844 6740.5404 0.95928387 -3302.7757 0.61831084 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6452.6840785367121498 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 -8.3188776646942681481 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 7.4342817567494794417 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 7.4342817567494794417 z final -5.9622999823918387818 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 7.4342817567494794417 z final -5.9622999823918387818 5.9622999823918387818 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 7.4342817567494794417 z final -5.9622999823918387818 5.9622999823918387818 xy final -2.2452394078049982008e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 7.4342817567494794417 z final -5.9622999823918387818 5.9622999823918387818 xy final -2.2452394078049982008e-05 xz final -0.48320390963101900184 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188776646942681481 8.3188776646942681481 y final -7.4342817567494794417 7.4342817567494794417 z final -5.9622999823918387818 5.9622999823918387818 xy final -2.2452394078049982008e-05 xz final -0.48320390963101900184 yz final -1.1136639228698320877e-05 remap Changing box ... triclinic box = (-8.3188777 -7.4324185 -5.9608057) to (8.3188777 7.4324185 5.9608057) with tilt (-2.2446767e-05 -0.48308281 -1.1133848e-05) triclinic box = (-8.3188777 -7.4342818 -5.9608057) to (8.3188777 7.4342818 5.9608057) with tilt (-2.2446767e-05 -0.48308281 -1.1133848e-05) triclinic box = (-8.3188777 -7.4342818 -5.9623) to (8.3188777 7.4342818 5.9623) with tilt (-2.2446767e-05 -0.48308281 -1.1133848e-05) triclinic box = (-8.3188777 -7.4342818 -5.9623) to (8.3188777 7.4342818 5.9623) with tilt (-2.2452394e-05 -0.48308281 -1.1133848e-05) triclinic box = (-8.3188777 -7.4342818 -5.9623) to (8.3188777 7.4342818 5.9623) with tilt (-2.2452394e-05 -0.48320391 -1.1133848e-05) triclinic box = (-8.3188777 -7.4342818 -5.9623) to (8.3188777 7.4342818 5.9623) with tilt (-2.2452394e-05 -0.48320391 -1.1136639e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227938 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020086014 estimated relative force accuracy = 6.0488435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.057827023 -3.8238269 4017.9906 7247.8562 6070.6942 0.97263941 -3346.9476 0.6273245 -88.179544 3965.4484 7153.0779 5991.3094 0.95992046 -3303.1804 0.61912114 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5703.2785632110035294 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 -8.3209625964398057363 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 7.4361449852599434962 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 7.4361449852599434962 z final -5.9637942931643674882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 7.4361449852599434962 z final -5.9637942931643674882 5.9637942931643674882 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 7.4361449852599434962 z final -5.9637942931643674882 5.9637942931643674882 xy final -2.2458021244485582328e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 7.4361449852599434962 z final -5.9637942931643674882 5.9637942931643674882 xy final -2.2458021244485582328e-05 xz final -0.48332501336776861889 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209625964398057363 8.3209625964398057363 y final -7.4361449852599434962 7.4361449852599434962 z final -5.9637942931643674882 5.9637942931643674882 xy final -2.2458021244485582328e-05 xz final -0.48332501336776861889 yz final -1.1139430366349624556e-05 remap Changing box ... triclinic box = (-8.3209626 -7.4342818 -5.9623) to (8.3209626 7.4342818 5.9623) with tilt (-2.2452394e-05 -0.48320391 -1.1136639e-05) triclinic box = (-8.3209626 -7.436145 -5.9623) to (8.3209626 7.436145 5.9623) with tilt (-2.2452394e-05 -0.48320391 -1.1136639e-05) triclinic box = (-8.3209626 -7.436145 -5.9637943) to (8.3209626 7.436145 5.9637943) with tilt (-2.2452394e-05 -0.48320391 -1.1136639e-05) triclinic box = (-8.3209626 -7.436145 -5.9637943) to (8.3209626 7.436145 5.9637943) with tilt (-2.2458021e-05 -0.48320391 -1.1136639e-05) triclinic box = (-8.3209626 -7.436145 -5.9637943) to (8.3209626 7.436145 5.9637943) with tilt (-2.2458021e-05 -0.48332501 -1.1136639e-05) triclinic box = (-8.3209626 -7.436145 -5.9637943) to (8.3209626 7.436145 5.9637943) with tilt (-2.2458021e-05 -0.48332501 -1.113943e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226713 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020099635 estimated relative force accuracy = 6.0529454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.052056684 -3.8238581 3259.2757 6489.9636 5311.9895 0.97390555 -3346.9656 0.62630303 -88.180262 3216.655 6405.0961 5242.526 0.96117005 -3303.1982 0.61811303 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91872 ave 91872 max 91872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91872 Ave neighs/atom = 425.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4954.7590370375692146 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 -8.3230475281853433245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 7.4380082137704066625 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 7.4380082137704066625 z final -5.9652886039368970827 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 7.4380082137704066625 z final -5.9652886039368970827 5.9652886039368970827 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 7.4380082137704066625 z final -5.9652886039368970827 5.9652886039368970827 xy final -2.2463648410921182647e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 7.4380082137704066625 z final -5.9652886039368970827 5.9652886039368970827 xy final -2.2463648410921182647e-05 xz final -0.48344611710451823594 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3230475281853433245 8.3230475281853433245 y final -7.4380082137704066625 7.4380082137704066625 z final -5.9652886039368970827 5.9652886039368970827 xy final -2.2463648410921182647e-05 xz final -0.48344611710451823594 yz final -1.1142221504000926542e-05 remap Changing box ... triclinic box = (-8.3230475 -7.436145 -5.9637943) to (8.3230475 7.436145 5.9637943) with tilt (-2.2458021e-05 -0.48332501 -1.113943e-05) triclinic box = (-8.3230475 -7.4380082 -5.9637943) to (8.3230475 7.4380082 5.9637943) with tilt (-2.2458021e-05 -0.48332501 -1.113943e-05) triclinic box = (-8.3230475 -7.4380082 -5.9652886) to (8.3230475 7.4380082 5.9652886) with tilt (-2.2458021e-05 -0.48332501 -1.113943e-05) triclinic box = (-8.3230475 -7.4380082 -5.9652886) to (8.3230475 7.4380082 5.9652886) with tilt (-2.2463648e-05 -0.48332501 -1.113943e-05) triclinic box = (-8.3230475 -7.4380082 -5.9652886) to (8.3230475 7.4380082 5.9652886) with tilt (-2.2463648e-05 -0.48344612 -1.113943e-05) triclinic box = (-8.3230475 -7.4380082 -5.9652886) to (8.3230475 7.4380082 5.9652886) with tilt (-2.2463648e-05 -0.48344612 -1.1142222e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225488 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020113264 estimated relative force accuracy = 6.0570497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.046283601 -3.8238883 2500.3793 5731.7611 4553.4241 0.97265993 -3347.5128 0.62697169 -88.180959 2467.6825 5656.8084 4493.8802 0.95994071 -3303.7382 0.61877295 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4206.1237326953742013 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 -8.3251324599308809127 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 7.4398714422808698288 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 7.4398714422808698288 z final -5.9667829147094257891 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 7.4398714422808698288 z final -5.9667829147094257891 5.9667829147094257891 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 7.4398714422808698288 z final -5.9667829147094257891 5.9667829147094257891 xy final -2.2469275577356782967e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 7.4398714422808698288 z final -5.9667829147094257891 5.9667829147094257891 xy final -2.2469275577356782967e-05 xz final -0.48356722084126785299 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3251324599308809127 8.3251324599308809127 y final -7.4398714422808698288 7.4398714422808698288 z final -5.9667829147094257891 5.9667829147094257891 xy final -2.2469275577356782967e-05 xz final -0.48356722084126785299 yz final -1.1145012641652228528e-05 remap Changing box ... triclinic box = (-8.3251325 -7.4380082 -5.9652886) to (8.3251325 7.4380082 5.9652886) with tilt (-2.2463648e-05 -0.48344612 -1.1142222e-05) triclinic box = (-8.3251325 -7.4398714 -5.9652886) to (8.3251325 7.4398714 5.9652886) with tilt (-2.2463648e-05 -0.48344612 -1.1142222e-05) triclinic box = (-8.3251325 -7.4398714 -5.9667829) to (8.3251325 7.4398714 5.9667829) with tilt (-2.2463648e-05 -0.48344612 -1.1142222e-05) triclinic box = (-8.3251325 -7.4398714 -5.9667829) to (8.3251325 7.4398714 5.9667829) with tilt (-2.2469276e-05 -0.48344612 -1.1142222e-05) triclinic box = (-8.3251325 -7.4398714 -5.9667829) to (8.3251325 7.4398714 5.9667829) with tilt (-2.2469276e-05 -0.48356722 -1.1142222e-05) triclinic box = (-8.3251325 -7.4398714 -5.9667829) to (8.3251325 7.4398714 5.9667829) with tilt (-2.2469276e-05 -0.48356722 -1.1145013e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224263 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020126901 estimated relative force accuracy = 6.0611564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.040510287 -3.823913 1742.2888 4974.3818 3795.6557 0.97442225 -3348.041 0.6277866 -88.181529 1719.5053 4909.3332 3746.021 0.96167999 -3304.2596 0.6195772 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3458.2864857450394993 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 -8.3272173916764185009 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 7.4417346707913338832 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 7.4417346707913338832 z final -5.9682772254819553837 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 7.4417346707913338832 z final -5.9682772254819553837 5.9682772254819553837 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 7.4417346707913338832 z final -5.9682772254819553837 5.9682772254819553837 xy final -2.2474902743792386675e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 7.4417346707913338832 z final -5.9682772254819553837 5.9682772254819553837 xy final -2.2474902743792386675e-05 xz final -0.48368832457801752556 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3272173916764185009 8.3272173916764185009 y final -7.4417346707913338832 7.4417346707913338832 z final -5.9682772254819553837 5.9682772254819553837 xy final -2.2474902743792386675e-05 xz final -0.48368832457801752556 yz final -1.1147803779303532207e-05 remap Changing box ... triclinic box = (-8.3272174 -7.4398714 -5.9667829) to (8.3272174 7.4398714 5.9667829) with tilt (-2.2469276e-05 -0.48356722 -1.1145013e-05) triclinic box = (-8.3272174 -7.4417347 -5.9667829) to (8.3272174 7.4417347 5.9667829) with tilt (-2.2469276e-05 -0.48356722 -1.1145013e-05) triclinic box = (-8.3272174 -7.4417347 -5.9682772) to (8.3272174 7.4417347 5.9682772) with tilt (-2.2469276e-05 -0.48356722 -1.1145013e-05) triclinic box = (-8.3272174 -7.4417347 -5.9682772) to (8.3272174 7.4417347 5.9682772) with tilt (-2.2474903e-05 -0.48356722 -1.1145013e-05) triclinic box = (-8.3272174 -7.4417347 -5.9682772) to (8.3272174 7.4417347 5.9682772) with tilt (-2.2474903e-05 -0.48368832 -1.1145013e-05) triclinic box = (-8.3272174 -7.4417347 -5.9682772) to (8.3272174 7.4417347 5.9682772) with tilt (-2.2474903e-05 -0.48368832 -1.1147804e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223038 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020140546 estimated relative force accuracy = 6.0652657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.034736794 -3.823932 985.13274 4217.8838 3038.8087 0.97358095 -3348.5445 0.62769078 -88.181967 972.25042 4162.7277 2999.071 0.9608497 -3304.7565 0.61948264 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2711.3497011835106605 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 -8.3293023234219560891 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 7.4435978993017970495 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 7.4435978993017970495 z final -5.9697715362544849782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 7.4435978993017970495 z final -5.9697715362544849782 5.9697715362544849782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 7.4435978993017970495 z final -5.9697715362544849782 5.9697715362544849782 xy final -2.2480529910227986995e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 7.4435978993017970495 z final -5.9697715362544849782 5.9697715362544849782 xy final -2.2480529910227986995e-05 xz final -0.48380942831476714261 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3293023234219560891 8.3293023234219560891 y final -7.4435978993017970495 7.4435978993017970495 z final -5.9697715362544849782 5.9697715362544849782 xy final -2.2480529910227986995e-05 xz final -0.48380942831476714261 yz final -1.1150594916954835887e-05 remap Changing box ... triclinic box = (-8.3293023 -7.4417347 -5.9682772) to (8.3293023 7.4417347 5.9682772) with tilt (-2.2474903e-05 -0.48368832 -1.1147804e-05) triclinic box = (-8.3293023 -7.4435979 -5.9682772) to (8.3293023 7.4435979 5.9682772) with tilt (-2.2474903e-05 -0.48368832 -1.1147804e-05) triclinic box = (-8.3293023 -7.4435979 -5.9697715) to (8.3293023 7.4435979 5.9697715) with tilt (-2.2474903e-05 -0.48368832 -1.1147804e-05) triclinic box = (-8.3293023 -7.4435979 -5.9697715) to (8.3293023 7.4435979 5.9697715) with tilt (-2.248053e-05 -0.48368832 -1.1147804e-05) triclinic box = (-8.3293023 -7.4435979 -5.9697715) to (8.3293023 7.4435979 5.9697715) with tilt (-2.248053e-05 -0.48380943 -1.1147804e-05) triclinic box = (-8.3293023 -7.4435979 -5.9697715) to (8.3293023 7.4435979 5.9697715) with tilt (-2.248053e-05 -0.48380943 -1.1150595e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221813 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000201542 estimated relative force accuracy = 6.0693774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.028962628 -3.8239435 229.8373 3462.042 2283.2374 0.97267268 -3348.1068 0.62710106 -88.182233 226.83178 3416.7698 2253.3801 0.9599533 -3304.3245 0.61890063 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1965.6605588966158393 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 -8.3313872551674919009 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 7.4454611278122602158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 7.4454611278122602158 z final -5.9712658470270136846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 7.4454611278122602158 z final -5.9712658470270136846 5.9712658470270136846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 7.4454611278122602158 z final -5.9712658470270136846 5.9712658470270136846 xy final -2.2486157076663590703e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 7.4454611278122602158 z final -5.9712658470270136846 5.9712658470270136846 xy final -2.2486157076663590703e-05 xz final -0.48393053205151675966 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3313872551674919009 8.3313872551674919009 y final -7.4454611278122602158 7.4454611278122602158 z final -5.9712658470270136846 5.9712658470270136846 xy final -2.2486157076663590703e-05 xz final -0.48393053205151675966 yz final -1.1153386054606137873e-05 remap Changing box ... triclinic box = (-8.3313873 -7.4435979 -5.9697715) to (8.3313873 7.4435979 5.9697715) with tilt (-2.248053e-05 -0.48380943 -1.1150595e-05) triclinic box = (-8.3313873 -7.4454611 -5.9697715) to (8.3313873 7.4454611 5.9697715) with tilt (-2.248053e-05 -0.48380943 -1.1150595e-05) triclinic box = (-8.3313873 -7.4454611 -5.9712658) to (8.3313873 7.4454611 5.9712658) with tilt (-2.248053e-05 -0.48380943 -1.1150595e-05) triclinic box = (-8.3313873 -7.4454611 -5.9712658) to (8.3313873 7.4454611 5.9712658) with tilt (-2.2486157e-05 -0.48380943 -1.1150595e-05) triclinic box = (-8.3313873 -7.4454611 -5.9712658) to (8.3313873 7.4454611 5.9712658) with tilt (-2.2486157e-05 -0.48393053 -1.1150595e-05) triclinic box = (-8.3313873 -7.4454611 -5.9712658) to (8.3313873 7.4454611 5.9712658) with tilt (-2.2486157e-05 -0.48393053 -1.1153386e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220588 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020167861 estimated relative force accuracy = 6.0734915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.023187599 -3.8239491 -524.57899 2707.033 1528.5896 0.97248934 -3347.7335 0.62852232 -88.182362 -517.71921 2671.6338 1508.6006 0.95977235 -3303.9561 0.6203033 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1220.838418645957745 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 -8.3334721869130294891 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 7.4473243563227242703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 7.4473243563227242703 z final -5.9727601577995432791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 7.4473243563227242703 z final -5.9727601577995432791 5.9727601577995432791 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 7.4473243563227242703 z final -5.9727601577995432791 5.9727601577995432791 xy final -2.2491784243099191022e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 7.4473243563227242703 z final -5.9727601577995432791 5.9727601577995432791 xy final -2.2491784243099191022e-05 xz final -0.48405163578826637671 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3334721869130294891 8.3334721869130294891 y final -7.4473243563227242703 7.4473243563227242703 z final -5.9727601577995432791 5.9727601577995432791 xy final -2.2491784243099191022e-05 xz final -0.48405163578826637671 yz final -1.1156177192257439858e-05 remap Changing box ... triclinic box = (-8.3334722 -7.4454611 -5.9712658) to (8.3334722 7.4454611 5.9712658) with tilt (-2.2486157e-05 -0.48393053 -1.1153386e-05) triclinic box = (-8.3334722 -7.4473244 -5.9712658) to (8.3334722 7.4473244 5.9712658) with tilt (-2.2486157e-05 -0.48393053 -1.1153386e-05) triclinic box = (-8.3334722 -7.4473244 -5.9727602) to (8.3334722 7.4473244 5.9727602) with tilt (-2.2486157e-05 -0.48393053 -1.1153386e-05) triclinic box = (-8.3334722 -7.4473244 -5.9727602) to (8.3334722 7.4473244 5.9727602) with tilt (-2.2491784e-05 -0.48393053 -1.1153386e-05) triclinic box = (-8.3334722 -7.4473244 -5.9727602) to (8.3334722 7.4473244 5.9727602) with tilt (-2.2491784e-05 -0.48405164 -1.1153386e-05) triclinic box = (-8.3334722 -7.4473244 -5.9727602) to (8.3334722 7.4473244 5.9727602) with tilt (-2.2491784e-05 -0.48405164 -1.1156177e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219363 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020181531 estimated relative force accuracy = 6.0776081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.017415346 -3.8239525 -1278.4972 1952.846 774.53014 0.97574676 -3347.5069 0.62761464 -88.182441 -1261.7787 1927.3091 764.40182 0.96298718 -3303.7324 0.61940749 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 476.64410435941965716 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 -8.3355571186585670773 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final -2.249741140953479473e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final -2.249741140953479473e-05 xz final -0.48417273952501604928 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final -2.249741140953479473e-05 xz final -0.48417273952501604928 yz final -1.1158968329908743538e-05 remap Changing box ... triclinic box = (-8.3355571 -7.4473244 -5.9727602) to (8.3355571 7.4473244 5.9727602) with tilt (-2.2491784e-05 -0.48405164 -1.1156177e-05) triclinic box = (-8.3355571 -7.4491876 -5.9727602) to (8.3355571 7.4491876 5.9727602) with tilt (-2.2491784e-05 -0.48405164 -1.1156177e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2491784e-05 -0.48405164 -1.1156177e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48405164 -1.1156177e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48417274 -1.1156177e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48417274 -1.1158968e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218138 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020195209 estimated relative force accuracy = 6.0817272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.011639709 -3.8239526 -2032.7682 1199.3625 20.65061 0.97493641 -3348.1491 0.62807272 -88.182443 -2006.1862 1183.6787 20.380567 0.96218743 -3304.3662 0.61985958 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 267.37564747034815582 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 -8.3376420504041046655 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 7.451050813343651491 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 7.451050813343651491 z final -5.9757487793446024682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 7.451050813343651491 z final -5.9757487793446024682 5.9757487793446024682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 7.451050813343651491 z final -5.9757487793446024682 5.9757487793446024682 xy final -2.250303857597039505e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 7.451050813343651491 z final -5.9757487793446024682 5.9757487793446024682 xy final -2.250303857597039505e-05 xz final -0.48429384326176566633 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3376420504041046655 8.3376420504041046655 y final -7.451050813343651491 7.451050813343651491 z final -5.9757487793446024682 5.9757487793446024682 xy final -2.250303857597039505e-05 xz final -0.48429384326176566633 yz final -1.1161759467560047218e-05 remap Changing box ... triclinic box = (-8.3376421 -7.4491876 -5.9742545) to (8.3376421 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48417274 -1.1158968e-05) triclinic box = (-8.3376421 -7.4510508 -5.9742545) to (8.3376421 7.4510508 5.9742545) with tilt (-2.2497411e-05 -0.48417274 -1.1158968e-05) triclinic box = (-8.3376421 -7.4510508 -5.9757488) to (8.3376421 7.4510508 5.9757488) with tilt (-2.2497411e-05 -0.48417274 -1.1158968e-05) triclinic box = (-8.3376421 -7.4510508 -5.9757488) to (8.3376421 7.4510508 5.9757488) with tilt (-2.2503039e-05 -0.48417274 -1.1158968e-05) triclinic box = (-8.3376421 -7.4510508 -5.9757488) to (8.3376421 7.4510508 5.9757488) with tilt (-2.2503039e-05 -0.48429384 -1.1158968e-05) triclinic box = (-8.3376421 -7.4510508 -5.9757488) to (8.3376421 7.4510508 5.9757488) with tilt (-2.2503039e-05 -0.48429384 -1.1161759e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216913 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020208895 estimated relative force accuracy = 6.0858487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.005863527 -3.8239488 -2786.3827 446.5672 -732.63097 0.97476008 -3348.6932 0.6282338 -88.182355 -2749.9459 440.72756 -723.05055 0.9620134 -3304.9032 0.62001856 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 7.4529140418541146573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 7.4529140418541146573 z final -5.9772430901171311746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 7.4529140418541146573 z final -5.9772430901171311746 5.9772430901171311746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 7.4529140418541146573 z final -5.9772430901171311746 5.9772430901171311746 xy final -2.250866574240599537e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 7.4529140418541146573 z final -5.9772430901171311746 5.9772430901171311746 xy final -2.250866574240599537e-05 xz final -0.48441494699851528338 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3397269821496422537 8.3397269821496422537 y final -7.4529140418541146573 7.4529140418541146573 z final -5.9772430901171311746 5.9772430901171311746 xy final -2.250866574240599537e-05 xz final -0.48441494699851528338 yz final -1.1164550605211349203e-05 remap Changing box ... triclinic box = (-8.339727 -7.4510508 -5.9757488) to (8.339727 7.4510508 5.9757488) with tilt (-2.2503039e-05 -0.48429384 -1.1161759e-05) triclinic box = (-8.339727 -7.452914 -5.9757488) to (8.339727 7.452914 5.9757488) with tilt (-2.2503039e-05 -0.48429384 -1.1161759e-05) triclinic box = (-8.339727 -7.452914 -5.9772431) to (8.339727 7.452914 5.9772431) with tilt (-2.2503039e-05 -0.48429384 -1.1161759e-05) triclinic box = (-8.339727 -7.452914 -5.9772431) to (8.339727 7.452914 5.9772431) with tilt (-2.2508666e-05 -0.48429384 -1.1161759e-05) triclinic box = (-8.339727 -7.452914 -5.9772431) to (8.339727 7.452914 5.9772431) with tilt (-2.2508666e-05 -0.48441495 -1.1161759e-05) triclinic box = (-8.339727 -7.452914 -5.9772431) to (8.339727 7.452914 5.9772431) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215689 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020222589 estimated relative force accuracy = 6.0899727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.00080291085 -3.8239392 -3539.0054 -305.53813 -1484.9363 0.9762374 -3349.2171 0.62881015 -88.182134 -3492.7267 -301.54269 -1465.5182 0.9634714 -3305.4202 0.62058737 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 7.4547772703645787118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 7.4547772703645787118 z final -5.9787374008896607691 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 7.4547772703645787118 z final -5.9787374008896607691 5.9787374008896607691 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 7.4547772703645787118 z final -5.9787374008896607691 5.9787374008896607691 xy final -2.2514292908841599078e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 7.4547772703645787118 z final -5.9787374008896607691 5.9787374008896607691 xy final -2.2514292908841599078e-05 xz final -0.48453605073526495595 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3418119138951798419 8.3418119138951798419 y final -7.4547772703645787118 7.4547772703645787118 z final -5.9787374008896607691 5.9787374008896607691 xy final -2.2514292908841599078e-05 xz final -0.48453605073526495595 yz final -1.1167341742862652883e-05 remap Changing box ... triclinic box = (-8.3418119 -7.452914 -5.9772431) to (8.3418119 7.452914 5.9772431) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.3418119 -7.4547773 -5.9772431) to (8.3418119 7.4547773 5.9772431) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.3418119 -7.4547773 -5.9787374) to (8.3418119 7.4547773 5.9787374) with tilt (-2.2508666e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.3418119 -7.4547773 -5.9787374) to (8.3418119 7.4547773 5.9787374) with tilt (-2.2514293e-05 -0.48441495 -1.1164551e-05) triclinic box = (-8.3418119 -7.4547773 -5.9787374) to (8.3418119 7.4547773 5.9787374) with tilt (-2.2514293e-05 -0.48453605 -1.1164551e-05) triclinic box = (-8.3418119 -7.4547773 -5.9787374) to (8.3418119 7.4547773 5.9787374) with tilt (-2.2514293e-05 -0.48453605 -1.1167342e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214464 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020236292 estimated relative force accuracy = 6.0940991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.0056874203 -3.8239219 -4290.524 -1055.3864 -2236.0794 0.97586804 -3349.8253 0.62883274 -88.181734 -4234.4179 -1041.5854 -2206.8388 0.96310688 -3306.0205 0.62060966 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 7.4566404988750409899 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 7.4566404988750409899 z final -5.9802317116621894755 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 7.4566404988750409899 z final -5.9802317116621894755 5.9802317116621894755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 7.4566404988750409899 z final -5.9802317116621894755 5.9802317116621894755 xy final -2.2519920075277196009e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 7.4566404988750409899 z final -5.9802317116621894755 5.9802317116621894755 xy final -2.2519920075277196009e-05 xz final -0.48465715447201451749 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3438968456407174301 8.3438968456407174301 y final -7.4566404988750409899 7.4566404988750409899 z final -5.9802317116621894755 5.9802317116621894755 xy final -2.2519920075277196009e-05 xz final -0.48465715447201451749 yz final -1.1170132880513954868e-05 remap Changing box ... triclinic box = (-8.3438968 -7.4547773 -5.9787374) to (8.3438968 7.4547773 5.9787374) with tilt (-2.2514293e-05 -0.48453605 -1.1167342e-05) triclinic box = (-8.3438968 -7.4566405 -5.9787374) to (8.3438968 7.4566405 5.9787374) with tilt (-2.2514293e-05 -0.48453605 -1.1167342e-05) triclinic box = (-8.3438968 -7.4566405 -5.9802317) to (8.3438968 7.4566405 5.9802317) with tilt (-2.2514293e-05 -0.48453605 -1.1167342e-05) triclinic box = (-8.3438968 -7.4566405 -5.9802317) to (8.3438968 7.4566405 5.9802317) with tilt (-2.251992e-05 -0.48453605 -1.1167342e-05) triclinic box = (-8.3438968 -7.4566405 -5.9802317) to (8.3438968 7.4566405 5.9802317) with tilt (-2.251992e-05 -0.48465715 -1.1167342e-05) triclinic box = (-8.3438968 -7.4566405 -5.9802317) to (8.3438968 7.4566405 5.9802317) with tilt (-2.251992e-05 -0.48465715 -1.1170133e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921324 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020250002 estimated relative force accuracy = 6.098228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.011465217 -3.8239032 -5041.8441 -1805.9181 -2987.0256 0.97628925 -3350.4421 0.63003612 -88.181303 -4975.9133 -1782.3026 -2947.9651 0.96352258 -3306.6292 0.6217973 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 7.4585037273855050444 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 7.4585037273855050444 z final -5.98172602243471907 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 7.4585037273855050444 z final -5.98172602243471907 5.98172602243471907 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 7.4585037273855050444 z final -5.98172602243471907 5.98172602243471907 xy final -2.2525547241712799717e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 7.4585037273855050444 z final -5.98172602243471907 5.98172602243471907 xy final -2.2525547241712799717e-05 xz final -0.48477825820876419005 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3459817773862550183 8.3459817773862550183 y final -7.4585037273855050444 7.4585037273855050444 z final -5.98172602243471907 5.98172602243471907 xy final -2.2525547241712799717e-05 xz final -0.48477825820876419005 yz final -1.1172924018165258548e-05 remap Changing box ... triclinic box = (-8.3459818 -7.4566405 -5.9802317) to (8.3459818 7.4566405 5.9802317) with tilt (-2.251992e-05 -0.48465715 -1.1170133e-05) triclinic box = (-8.3459818 -7.4585037 -5.9802317) to (8.3459818 7.4585037 5.9802317) with tilt (-2.251992e-05 -0.48465715 -1.1170133e-05) triclinic box = (-8.3459818 -7.4585037 -5.981726) to (8.3459818 7.4585037 5.981726) with tilt (-2.251992e-05 -0.48465715 -1.1170133e-05) triclinic box = (-8.3459818 -7.4585037 -5.981726) to (8.3459818 7.4585037 5.981726) with tilt (-2.2525547e-05 -0.48465715 -1.1170133e-05) triclinic box = (-8.3459818 -7.4585037 -5.981726) to (8.3459818 7.4585037 5.981726) with tilt (-2.2525547e-05 -0.48477826 -1.1170133e-05) triclinic box = (-8.3459818 -7.4585037 -5.981726) to (8.3459818 7.4585037 5.981726) with tilt (-2.2525547e-05 -0.48477826 -1.1172924e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212015 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020263721 estimated relative force accuracy = 6.1023594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.017242806 -3.82388 -5792.4249 -2555.7382 -3737.2436 0.97632848 -3351.0299 0.62864022 -88.180768 -5716.6789 -2522.3175 -3688.3726 0.96356129 -3307.2094 0.62041966 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 7.4603669558959682107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 7.4603669558959682107 z final -5.9832203332072477764 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 7.4603669558959682107 z final -5.9832203332072477764 5.9832203332072477764 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 7.4603669558959682107 z final -5.9832203332072477764 5.9832203332072477764 xy final -2.2531174408148400037e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 7.4603669558959682107 z final -5.9832203332072477764 5.9832203332072477764 xy final -2.2531174408148400037e-05 xz final -0.48489936194551375159 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3480667091317908302 8.3480667091317908302 y final -7.4603669558959682107 7.4603669558959682107 z final -5.9832203332072477764 5.9832203332072477764 xy final -2.2531174408148400037e-05 xz final -0.48489936194551375159 yz final -1.117571515581655884e-05 remap Changing box ... triclinic box = (-8.3480667 -7.4585037 -5.981726) to (8.3480667 7.4585037 5.981726) with tilt (-2.2525547e-05 -0.48477826 -1.1172924e-05) triclinic box = (-8.3480667 -7.460367 -5.981726) to (8.3480667 7.460367 5.981726) with tilt (-2.2525547e-05 -0.48477826 -1.1172924e-05) triclinic box = (-8.3480667 -7.460367 -5.9832203) to (8.3480667 7.460367 5.9832203) with tilt (-2.2525547e-05 -0.48477826 -1.1172924e-05) triclinic box = (-8.3480667 -7.460367 -5.9832203) to (8.3480667 7.460367 5.9832203) with tilt (-2.2531174e-05 -0.48477826 -1.1172924e-05) triclinic box = (-8.3480667 -7.460367 -5.9832203) to (8.3480667 7.460367 5.9832203) with tilt (-2.2531174e-05 -0.48489936 -1.1172924e-05) triclinic box = (-8.3480667 -7.460367 -5.9832203) to (8.3480667 7.460367 5.9832203) with tilt (-2.2531174e-05 -0.48489936 -1.1175715e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210791 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020277448 estimated relative force accuracy = 6.1064932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.023020586 -3.8238374 -6540.529 -3299.648 -4485.7417 0.97690753 -3350.3995 0.62787053 -88.179785 -6455.0003 -3256.4994 -4427.0829 0.96413277 -3306.5873 0.61966004 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 7.4622301844064322651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 7.4622301844064322651 z final -5.9847146439797773709 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 7.4622301844064322651 z final -5.9847146439797773709 5.9847146439797773709 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 7.4622301844064322651 z final -5.9847146439797773709 5.9847146439797773709 xy final -2.2536801574584003745e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 7.4622301844064322651 z final -5.9847146439797773709 5.9847146439797773709 xy final -2.2536801574584003745e-05 xz final -0.48502046568226342416 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3501516408773284184 8.3501516408773284184 y final -7.4622301844064322651 7.4622301844064322651 z final -5.9847146439797773709 5.9847146439797773709 xy final -2.2536801574584003745e-05 xz final -0.48502046568226342416 yz final -1.1178506293467862519e-05 remap Changing box ... triclinic box = (-8.3501516 -7.460367 -5.9832203) to (8.3501516 7.460367 5.9832203) with tilt (-2.2531174e-05 -0.48489936 -1.1175715e-05) triclinic box = (-8.3501516 -7.4622302 -5.9832203) to (8.3501516 7.4622302 5.9832203) with tilt (-2.2531174e-05 -0.48489936 -1.1175715e-05) triclinic box = (-8.3501516 -7.4622302 -5.9847146) to (8.3501516 7.4622302 5.9847146) with tilt (-2.2531174e-05 -0.48489936 -1.1175715e-05) triclinic box = (-8.3501516 -7.4622302 -5.9847146) to (8.3501516 7.4622302 5.9847146) with tilt (-2.2536802e-05 -0.48489936 -1.1175715e-05) triclinic box = (-8.3501516 -7.4622302 -5.9847146) to (8.3501516 7.4622302 5.9847146) with tilt (-2.2536802e-05 -0.48502047 -1.1175715e-05) triclinic box = (-8.3501516 -7.4622302 -5.9847146) to (8.3501516 7.4622302 5.9847146) with tilt (-2.2536802e-05 -0.48502047 -1.1178506e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209566 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020291183 estimated relative force accuracy = 6.1106295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.028803635 -3.8238006 -7288.4044 -4047.7067 -5233.3607 0.97754383 -3350.8246 0.62897713 -88.178938 -7193.0959 -3994.776 -5164.9255 0.96476075 -3307.0068 0.62075216 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 7.4640934129168963196 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 7.4640934129168963196 z final -5.9862089547523069655 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 7.4640934129168963196 z final -5.9862089547523069655 5.9862089547523069655 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 7.4640934129168963196 z final -5.9862089547523069655 5.9862089547523069655 xy final -2.2542428741019604065e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 7.4640934129168963196 z final -5.9862089547523069655 5.9862089547523069655 xy final -2.2542428741019604065e-05 xz final -0.48514156941901309672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3522365726228677829 8.3522365726228677829 y final -7.4640934129168963196 7.4640934129168963196 z final -5.9862089547523069655 5.9862089547523069655 xy final -2.2542428741019604065e-05 xz final -0.48514156941901309672 yz final -1.1181297431119166199e-05 remap Changing box ... triclinic box = (-8.3522366 -7.4622302 -5.9847146) to (8.3522366 7.4622302 5.9847146) with tilt (-2.2536802e-05 -0.48502047 -1.1178506e-05) triclinic box = (-8.3522366 -7.4640934 -5.9847146) to (8.3522366 7.4640934 5.9847146) with tilt (-2.2536802e-05 -0.48502047 -1.1178506e-05) triclinic box = (-8.3522366 -7.4640934 -5.986209) to (8.3522366 7.4640934 5.986209) with tilt (-2.2536802e-05 -0.48502047 -1.1178506e-05) triclinic box = (-8.3522366 -7.4640934 -5.986209) to (8.3522366 7.4640934 5.986209) with tilt (-2.2542429e-05 -0.48502047 -1.1178506e-05) triclinic box = (-8.3522366 -7.4640934 -5.986209) to (8.3522366 7.4640934 5.986209) with tilt (-2.2542429e-05 -0.48514157 -1.1178506e-05) triclinic box = (-8.3522366 -7.4640934 -5.986209) to (8.3522366 7.4640934 5.986209) with tilt (-2.2542429e-05 -0.48514157 -1.1181297e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208342 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020304926 estimated relative force accuracy = 6.1147682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.034582665 -3.8237626 -8036.7066 -4795.2223 -5981.2893 0.97709079 -3351.4294 0.63021801 -88.178061 -7931.6128 -4732.5165 -5903.0736 0.96431364 -3307.6037 0.62197682 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 7.4659566414273585977 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 7.4659566414273585977 z final -5.9877032655248356718 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 7.4659566414273585977 z final -5.9877032655248356718 5.9877032655248356718 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 7.4659566414273585977 z final -5.9877032655248356718 5.9877032655248356718 xy final -2.2548055907455204385e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 7.4659566414273585977 z final -5.9877032655248356718 5.9877032655248356718 xy final -2.2548055907455204385e-05 xz final -0.48526267315576265826 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3543215043684035948 8.3543215043684035948 y final -7.4659566414273585977 7.4659566414273585977 z final -5.9877032655248356718 5.9877032655248356718 xy final -2.2548055907455204385e-05 xz final -0.48526267315576265826 yz final -1.1184088568770468185e-05 remap Changing box ... triclinic box = (-8.3543215 -7.4640934 -5.986209) to (8.3543215 7.4640934 5.986209) with tilt (-2.2542429e-05 -0.48514157 -1.1181297e-05) triclinic box = (-8.3543215 -7.4659566 -5.986209) to (8.3543215 7.4659566 5.986209) with tilt (-2.2542429e-05 -0.48514157 -1.1181297e-05) triclinic box = (-8.3543215 -7.4659566 -5.9877033) to (8.3543215 7.4659566 5.9877033) with tilt (-2.2542429e-05 -0.48514157 -1.1181297e-05) triclinic box = (-8.3543215 -7.4659566 -5.9877033) to (8.3543215 7.4659566 5.9877033) with tilt (-2.2548056e-05 -0.48514157 -1.1181297e-05) triclinic box = (-8.3543215 -7.4659566 -5.9877033) to (8.3543215 7.4659566 5.9877033) with tilt (-2.2548056e-05 -0.48526267 -1.1181297e-05) triclinic box = (-8.3543215 -7.4659566 -5.9877033) to (8.3543215 7.4659566 5.9877033) with tilt (-2.2548056e-05 -0.48526267 -1.1184089e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207118 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020318678 estimated relative force accuracy = 6.1189094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.040362448 -3.8237111 -8780.9342 -5541.6494 -6725.448 0.97769103 -3351.5516 0.62933064 -88.176874 -8666.1083 -5469.1827 -6637.5011 0.96490603 -3307.7243 0.62110105 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 7.4678198699378226522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 7.4678198699378226522 z final -5.9891975762973652664 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 7.4678198699378226522 z final -5.9891975762973652664 5.9891975762973652664 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 7.4678198699378226522 z final -5.9891975762973652664 5.9891975762973652664 xy final -2.2553683073890808092e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 7.4678198699378226522 z final -5.9891975762973652664 5.9891975762973652664 xy final -2.2553683073890808092e-05 xz final -0.48538377689251233083 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.356406436113941183 8.356406436113941183 y final -7.4678198699378226522 7.4678198699378226522 z final -5.9891975762973652664 5.9891975762973652664 xy final -2.2553683073890808092e-05 xz final -0.48538377689251233083 yz final -1.1186879706421771864e-05 remap Changing box ... triclinic box = (-8.3564064 -7.4659566 -5.9877033) to (8.3564064 7.4659566 5.9877033) with tilt (-2.2548056e-05 -0.48526267 -1.1184089e-05) triclinic box = (-8.3564064 -7.4678199 -5.9877033) to (8.3564064 7.4678199 5.9877033) with tilt (-2.2548056e-05 -0.48526267 -1.1184089e-05) triclinic box = (-8.3564064 -7.4678199 -5.9891976) to (8.3564064 7.4678199 5.9891976) with tilt (-2.2548056e-05 -0.48526267 -1.1184089e-05) triclinic box = (-8.3564064 -7.4678199 -5.9891976) to (8.3564064 7.4678199 5.9891976) with tilt (-2.2553683e-05 -0.48526267 -1.1184089e-05) triclinic box = (-8.3564064 -7.4678199 -5.9891976) to (8.3564064 7.4678199 5.9891976) with tilt (-2.2553683e-05 -0.48538378 -1.1184089e-05) triclinic box = (-8.3564064 -7.4678199 -5.9891976) to (8.3564064 7.4678199 5.9891976) with tilt (-2.2553683e-05 -0.48538378 -1.118688e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205894 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020332437 estimated relative force accuracy = 6.1230531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.04614246 -3.823662 -9527.5707 -6287.6683 -7471.4957 0.97751258 -3352.5077 0.63050597 -88.175741 -9402.9812 -6205.4461 -7373.793 0.96472991 -3308.6679 0.62226101 Loop time of 4.81e-07 on 1 procs for 0 steps with 216 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 7.4696830984482867066 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 7.4696830984482867066 z final -5.9906918870698948609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 7.4696830984482867066 z final -5.9906918870698948609 5.9906918870698948609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 7.4696830984482867066 z final -5.9906918870698948609 5.9906918870698948609 xy final -2.25593102403264118e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 7.4696830984482867066 z final -5.9906918870698948609 5.9906918870698948609 xy final -2.25593102403264118e-05 xz final -0.48550488062926200339 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3584913678594805475 8.3584913678594805475 y final -7.4696830984482867066 7.4696830984482867066 z final -5.9906918870698948609 5.9906918870698948609 xy final -2.25593102403264118e-05 xz final -0.48550488062926200339 yz final -1.1189670844073075544e-05 remap Changing box ... triclinic box = (-8.3584914 -7.4678199 -5.9891976) to (8.3584914 7.4678199 5.9891976) with tilt (-2.2553683e-05 -0.48538378 -1.118688e-05) triclinic box = (-8.3584914 -7.4696831 -5.9891976) to (8.3584914 7.4696831 5.9891976) with tilt (-2.2553683e-05 -0.48538378 -1.118688e-05) triclinic box = (-8.3584914 -7.4696831 -5.9906919) to (8.3584914 7.4696831 5.9906919) with tilt (-2.2553683e-05 -0.48538378 -1.118688e-05) triclinic box = (-8.3584914 -7.4696831 -5.9906919) to (8.3584914 7.4696831 5.9906919) with tilt (-2.255931e-05 -0.48538378 -1.118688e-05) triclinic box = (-8.3584914 -7.4696831 -5.9906919) to (8.3584914 7.4696831 5.9906919) with tilt (-2.255931e-05 -0.48550488 -1.118688e-05) triclinic box = (-8.3584914 -7.4696831 -5.9906919) to (8.3584914 7.4696831 5.9906919) with tilt (-2.255931e-05 -0.48550488 -1.1189671e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920467 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020346205 estimated relative force accuracy = 6.1271992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.051922832 -3.8236064 -10272.575 -7032.4504 -8216.5528 0.97795115 -3352.4298 0.62976124 -88.174459 -10138.243 -6940.4889 -8109.1071 0.96516274 -3308.591 0.62152602 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 7.4715463269587498729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 7.4715463269587498729 z final -5.9921861978424235673 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 7.4715463269587498729 z final -5.9921861978424235673 5.9921861978424235673 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 7.4715463269587498729 z final -5.9921861978424235673 5.9921861978424235673 xy final -2.2564937406762008732e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 7.4715463269587498729 z final -5.9921861978424235673 5.9921861978424235673 xy final -2.2564937406762008732e-05 xz final -0.48562598436601156493 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3605762996050163594 8.3605762996050163594 y final -7.4715463269587498729 7.4715463269587498729 z final -5.9921861978424235673 5.9921861978424235673 xy final -2.2564937406762008732e-05 xz final -0.48562598436601156493 yz final -1.119246198172437753e-05 remap Changing box ... triclinic box = (-8.3605763 -7.4696831 -5.9906919) to (8.3605763 7.4696831 5.9906919) with tilt (-2.255931e-05 -0.48550488 -1.1189671e-05) triclinic box = (-8.3605763 -7.4715463 -5.9906919) to (8.3605763 7.4715463 5.9906919) with tilt (-2.255931e-05 -0.48550488 -1.1189671e-05) triclinic box = (-8.3605763 -7.4715463 -5.9921862) to (8.3605763 7.4715463 5.9921862) with tilt (-2.255931e-05 -0.48550488 -1.1189671e-05) triclinic box = (-8.3605763 -7.4715463 -5.9921862) to (8.3605763 7.4715463 5.9921862) with tilt (-2.2564937e-05 -0.48550488 -1.1189671e-05) triclinic box = (-8.3605763 -7.4715463 -5.9921862) to (8.3605763 7.4715463 5.9921862) with tilt (-2.2564937e-05 -0.48562598 -1.1189671e-05) triclinic box = (-8.3605763 -7.4715463 -5.9921862) to (8.3605763 7.4715463 5.9921862) with tilt (-2.2564937e-05 -0.48562598 -1.1192462e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203446 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020359981 estimated relative force accuracy = 6.1313478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.057703627 -3.8235472 -11017.44 -7776.5684 -8960.5716 0.97896962 -3353.8101 0.62972466 -88.173094 -10873.367 -7674.8763 -8843.3966 0.96616789 -3309.9532 0.62148992 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 7.4734095554692139274 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 7.4734095554692139274 z final -5.9936805086149531618 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 7.4734095554692139274 z final -5.9936805086149531618 5.9936805086149531618 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 7.4734095554692139274 z final -5.9936805086149531618 5.9936805086149531618 xy final -2.257056457319761244e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 7.4734095554692139274 z final -5.9936805086149531618 5.9936805086149531618 xy final -2.257056457319761244e-05 xz final -0.48574708810276123749 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3626612313505539475 8.3626612313505539475 y final -7.4734095554692139274 7.4734095554692139274 z final -5.9936805086149531618 5.9936805086149531618 xy final -2.257056457319761244e-05 xz final -0.48574708810276123749 yz final -1.1195253119375681209e-05 remap Changing box ... triclinic box = (-8.3626612 -7.4715463 -5.9921862) to (8.3626612 7.4715463 5.9921862) with tilt (-2.2564937e-05 -0.48562598 -1.1192462e-05) triclinic box = (-8.3626612 -7.4734096 -5.9921862) to (8.3626612 7.4734096 5.9921862) with tilt (-2.2564937e-05 -0.48562598 -1.1192462e-05) triclinic box = (-8.3626612 -7.4734096 -5.9936805) to (8.3626612 7.4734096 5.9936805) with tilt (-2.2564937e-05 -0.48562598 -1.1192462e-05) triclinic box = (-8.3626612 -7.4734096 -5.9936805) to (8.3626612 7.4734096 5.9936805) with tilt (-2.2570565e-05 -0.48562598 -1.1192462e-05) triclinic box = (-8.3626612 -7.4734096 -5.9936805) to (8.3626612 7.4734096 5.9936805) with tilt (-2.2570565e-05 -0.48574709 -1.1192462e-05) triclinic box = (-8.3626612 -7.4734096 -5.9936805) to (8.3626612 7.4734096 5.9936805) with tilt (-2.2570565e-05 -0.48574709 -1.1195253e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202222 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020373765 estimated relative force accuracy = 6.1354988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.063484405 -3.8234848 -11762.067 -8520.2931 -9704.7938 0.97784115 -3354.4661 0.62961768 -88.171656 -11608.257 -8408.8755 -9577.8868 0.96505419 -3310.6006 0.62138434 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 7.4752727839796762055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 7.4752727839796762055 z final -5.9951748193874818682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 7.4752727839796762055 z final -5.9951748193874818682 5.9951748193874818682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 7.4752727839796762055 z final -5.9951748193874818682 5.9951748193874818682 xy final -2.2576191739633209372e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 7.4752727839796762055 z final -5.9951748193874818682 5.9951748193874818682 xy final -2.2576191739633209372e-05 xz final -0.48586819183951079903 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3647461630960897594 8.3647461630960897594 y final -7.4752727839796762055 7.4752727839796762055 z final -5.9951748193874818682 5.9951748193874818682 xy final -2.2576191739633209372e-05 xz final -0.48586819183951079903 yz final -1.1198044257026981501e-05 remap Changing box ... triclinic box = (-8.3647462 -7.4734096 -5.9936805) to (8.3647462 7.4734096 5.9936805) with tilt (-2.2570565e-05 -0.48574709 -1.1195253e-05) triclinic box = (-8.3647462 -7.4752728 -5.9936805) to (8.3647462 7.4752728 5.9936805) with tilt (-2.2570565e-05 -0.48574709 -1.1195253e-05) triclinic box = (-8.3647462 -7.4752728 -5.9951748) to (8.3647462 7.4752728 5.9951748) with tilt (-2.2570565e-05 -0.48574709 -1.1195253e-05) triclinic box = (-8.3647462 -7.4752728 -5.9951748) to (8.3647462 7.4752728 5.9951748) with tilt (-2.2576192e-05 -0.48574709 -1.1195253e-05) triclinic box = (-8.3647462 -7.4752728 -5.9951748) to (8.3647462 7.4752728 5.9951748) with tilt (-2.2576192e-05 -0.48586819 -1.1195253e-05) triclinic box = (-8.3647462 -7.4752728 -5.9951748) to (8.3647462 7.4752728 5.9951748) with tilt (-2.2576192e-05 -0.48586819 -1.1198044e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200998 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020387557 estimated relative force accuracy = 6.1396524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.06926564 -3.8234031 -12502.889 -9262.688 -10444.167 0.97834354 -3356.8261 0.63010265 -88.169771 -12339.393 -9141.5623 -10307.591 0.96555001 -3312.9297 0.62186297 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 7.47713601249014026 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 7.47713601249014026 z final -5.9966691301600114627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 7.47713601249014026 z final -5.9966691301600114627 5.9966691301600114627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 7.47713601249014026 z final -5.9966691301600114627 5.9966691301600114627 xy final -2.2581818906068813079e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 7.47713601249014026 z final -5.9966691301600114627 5.9966691301600114627 xy final -2.2581818906068813079e-05 xz final -0.4859892955762604716 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3668310948416291239 8.3668310948416291239 y final -7.47713601249014026 7.47713601249014026 z final -5.9966691301600114627 5.9966691301600114627 xy final -2.2581818906068813079e-05 xz final -0.4859892955762604716 yz final -1.120083539467828518e-05 remap Changing box ... triclinic box = (-8.3668311 -7.4752728 -5.9951748) to (8.3668311 7.4752728 5.9951748) with tilt (-2.2576192e-05 -0.48586819 -1.1198044e-05) triclinic box = (-8.3668311 -7.477136 -5.9951748) to (8.3668311 7.477136 5.9951748) with tilt (-2.2576192e-05 -0.48586819 -1.1198044e-05) triclinic box = (-8.3668311 -7.477136 -5.9966691) to (8.3668311 7.477136 5.9966691) with tilt (-2.2576192e-05 -0.48586819 -1.1198044e-05) triclinic box = (-8.3668311 -7.477136 -5.9966691) to (8.3668311 7.477136 5.9966691) with tilt (-2.2581819e-05 -0.48586819 -1.1198044e-05) triclinic box = (-8.3668311 -7.477136 -5.9966691) to (8.3668311 7.477136 5.9966691) with tilt (-2.2581819e-05 -0.4859893 -1.1198044e-05) triclinic box = (-8.3668311 -7.477136 -5.9966691) to (8.3668311 7.477136 5.9966691) with tilt (-2.2581819e-05 -0.4859893 -1.1200835e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199774 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020401358 estimated relative force accuracy = 6.1438083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.075047897 -3.8233315 -13246.041 -10005.026 -11186.916 0.97857335 -3357.4768 0.63037287 -88.16812 -13072.826 -9874.193 -11040.628 0.96577681 -3313.5719 0.62212965 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 7.4789992410006043144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 7.4789992410006043144 z final -5.9981634409325410573 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 7.4789992410006043144 z final -5.9981634409325410573 5.9981634409325410573 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 7.4789992410006043144 z final -5.9981634409325410573 5.9981634409325410573 xy final -2.2587446072504416787e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 7.4789992410006043144 z final -5.9981634409325410573 5.9981634409325410573 xy final -2.2587446072504416787e-05 xz final -0.48611039931301008865 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3689160265871667121 8.3689160265871667121 y final -7.4789992410006043144 7.4789992410006043144 z final -5.9981634409325410573 5.9981634409325410573 xy final -2.2587446072504416787e-05 xz final -0.48611039931301008865 yz final -1.120362653232958886e-05 remap Changing box ... triclinic box = (-8.368916 -7.477136 -5.9966691) to (8.368916 7.477136 5.9966691) with tilt (-2.2581819e-05 -0.4859893 -1.1200835e-05) triclinic box = (-8.368916 -7.4789992 -5.9966691) to (8.368916 7.4789992 5.9966691) with tilt (-2.2581819e-05 -0.4859893 -1.1200835e-05) triclinic box = (-8.368916 -7.4789992 -5.9981634) to (8.368916 7.4789992 5.9981634) with tilt (-2.2581819e-05 -0.4859893 -1.1200835e-05) triclinic box = (-8.368916 -7.4789992 -5.9981634) to (8.368916 7.4789992 5.9981634) with tilt (-2.2587446e-05 -0.4859893 -1.1200835e-05) triclinic box = (-8.368916 -7.4789992 -5.9981634) to (8.368916 7.4789992 5.9981634) with tilt (-2.2587446e-05 -0.4861104 -1.1200835e-05) triclinic box = (-8.368916 -7.4789992 -5.9981634) to (8.368916 7.4789992 5.9981634) with tilt (-2.2587446e-05 -0.4861104 -1.1203627e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919855 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020415167 estimated relative force accuracy = 6.1479668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.080830006 -3.8232545 -13988.388 -10746.549 -11928.858 0.97835902 -3358.1464 0.6315741 -88.166344 -13805.466 -10606.019 -11772.867 0.96556528 -3314.2328 0.62331518 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 7.4808624695110665925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 7.4808624695110665925 z final -5.9996577517050697637 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 7.4808624695110665925 z final -5.9996577517050697637 5.9996577517050697637 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 7.4808624695110665925 z final -5.9996577517050697637 5.9996577517050697637 xy final -2.2593073238940017107e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 7.4808624695110665925 z final -5.9996577517050697637 5.9996577517050697637 xy final -2.2593073238940017107e-05 xz final -0.48623150304975965019 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.371000958332702524 8.371000958332702524 y final -7.4808624695110665925 7.4808624695110665925 z final -5.9996577517050697637 5.9996577517050697637 xy final -2.2593073238940017107e-05 xz final -0.48623150304975965019 yz final -1.1206417669980890846e-05 remap Changing box ... triclinic box = (-8.371001 -7.4789992 -5.9981634) to (8.371001 7.4789992 5.9981634) with tilt (-2.2587446e-05 -0.4861104 -1.1203627e-05) triclinic box = (-8.371001 -7.4808625 -5.9981634) to (8.371001 7.4808625 5.9981634) with tilt (-2.2587446e-05 -0.4861104 -1.1203627e-05) triclinic box = (-8.371001 -7.4808625 -5.9996578) to (8.371001 7.4808625 5.9996578) with tilt (-2.2587446e-05 -0.4861104 -1.1203627e-05) triclinic box = (-8.371001 -7.4808625 -5.9996578) to (8.371001 7.4808625 5.9996578) with tilt (-2.2593073e-05 -0.4861104 -1.1203627e-05) triclinic box = (-8.371001 -7.4808625 -5.9996578) to (8.371001 7.4808625 5.9996578) with tilt (-2.2593073e-05 -0.4862315 -1.1203627e-05) triclinic box = (-8.371001 -7.4808625 -5.9996578) to (8.371001 7.4808625 5.9996578) with tilt (-2.2593073e-05 -0.4862315 -1.1206418e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197326 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020428983 estimated relative force accuracy = 6.1521277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.086615829 -3.8231696 -14729.185 -11486.872 -12669.142 0.98000893 -3358.9849 0.63 -88.164387 -14536.575 -11336.661 -12503.471 0.96719361 -3315.0604 0.62176165 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 7.4827256980215315352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 7.4827256980215315352 z final -6.0011520624775993582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 7.4827256980215315352 z final -6.0011520624775993582 6.0011520624775993582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 7.4827256980215315352 z final -6.0011520624775993582 6.0011520624775993582 xy final -2.2598700405375620815e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 7.4827256980215315352 z final -6.0011520624775993582 6.0011520624775993582 xy final -2.2598700405375620815e-05 xz final -0.48635260678650932276 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3730858900782401122 8.3730858900782401122 y final -7.4827256980215315352 7.4827256980215315352 z final -6.0011520624775993582 6.0011520624775993582 xy final -2.2598700405375620815e-05 xz final -0.48635260678650932276 yz final -1.1209208807632194525e-05 remap Changing box ... triclinic box = (-8.3730859 -7.4808625 -5.9996578) to (8.3730859 7.4808625 5.9996578) with tilt (-2.2593073e-05 -0.4862315 -1.1206418e-05) triclinic box = (-8.3730859 -7.4827257 -5.9996578) to (8.3730859 7.4827257 5.9996578) with tilt (-2.2593073e-05 -0.4862315 -1.1206418e-05) triclinic box = (-8.3730859 -7.4827257 -6.0011521) to (8.3730859 7.4827257 6.0011521) with tilt (-2.2593073e-05 -0.4862315 -1.1206418e-05) triclinic box = (-8.3730859 -7.4827257 -6.0011521) to (8.3730859 7.4827257 6.0011521) with tilt (-2.25987e-05 -0.4862315 -1.1206418e-05) triclinic box = (-8.3730859 -7.4827257 -6.0011521) to (8.3730859 7.4827257 6.0011521) with tilt (-2.25987e-05 -0.48635261 -1.1206418e-05) triclinic box = (-8.3730859 -7.4827257 -6.0011521) to (8.3730859 7.4827257 6.0011521) with tilt (-2.25987e-05 -0.48635261 -1.1209209e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196103 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020442808 estimated relative force accuracy = 6.156291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.092398521 -3.8230798 -15469.417 -12226.053 -13408.863 0.97945198 -3359.8137 0.63001477 -88.162316 -15267.128 -12066.176 -13233.519 0.96664395 -3315.8783 0.62177623 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 7.4845889265319955896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 7.4845889265319955896 z final -6.0026463732501298409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 7.4845889265319955896 z final -6.0026463732501298409 6.0026463732501298409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 7.4845889265319955896 z final -6.0026463732501298409 6.0026463732501298409 xy final -2.2604327571811221135e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 7.4845889265319955896 z final -6.0026463732501298409 6.0026463732501298409 xy final -2.2604327571811221135e-05 xz final -0.48647371052325899532 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3751708218237794767 8.3751708218237794767 y final -7.4845889265319955896 7.4845889265319955896 z final -6.0026463732501298409 6.0026463732501298409 xy final -2.2604327571811221135e-05 xz final -0.48647371052325899532 yz final -1.1211999945283498205e-05 remap Changing box ... triclinic box = (-8.3751708 -7.4827257 -6.0011521) to (8.3751708 7.4827257 6.0011521) with tilt (-2.25987e-05 -0.48635261 -1.1209209e-05) triclinic box = (-8.3751708 -7.4845889 -6.0011521) to (8.3751708 7.4845889 6.0011521) with tilt (-2.25987e-05 -0.48635261 -1.1209209e-05) triclinic box = (-8.3751708 -7.4845889 -6.0026464) to (8.3751708 7.4845889 6.0026464) with tilt (-2.25987e-05 -0.48635261 -1.1209209e-05) triclinic box = (-8.3751708 -7.4845889 -6.0026464) to (8.3751708 7.4845889 6.0026464) with tilt (-2.2604328e-05 -0.48635261 -1.1209209e-05) triclinic box = (-8.3751708 -7.4845889 -6.0026464) to (8.3751708 7.4845889 6.0026464) with tilt (-2.2604328e-05 -0.48647371 -1.1209209e-05) triclinic box = (-8.3751708 -7.4845889 -6.0026464) to (8.3751708 7.4845889 6.0026464) with tilt (-2.2604328e-05 -0.48647371 -1.1212e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194879 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020456642 estimated relative force accuracy = 6.1604569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.098182018 -3.8229885 -16209.597 -12965.399 -14148.612 0.98033288 -3360.5157 0.63206645 -88.160211 -15997.628 -12795.854 -13963.594 0.96751333 -3316.5712 0.62380109 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90216 Ave neighs/atom = 417.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 7.4864521550424578678 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 7.4864521550424578678 z final -6.0041406840226576591 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 7.4864521550424578678 z final -6.0041406840226576591 6.0041406840226576591 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 7.4864521550424578678 z final -6.0041406840226576591 6.0041406840226576591 xy final -2.2609954738246821455e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 7.4864521550424578678 z final -6.0041406840226576591 6.0041406840226576591 xy final -2.2609954738246821455e-05 xz final -0.48659481426000855686 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3772557535693152886 8.3772557535693152886 y final -7.4864521550424578678 7.4864521550424578678 z final -6.0041406840226576591 6.0041406840226576591 xy final -2.2609954738246821455e-05 xz final -0.48659481426000855686 yz final -1.1214791082934800191e-05 remap Changing box ... triclinic box = (-8.3772558 -7.4845889 -6.0026464) to (8.3772558 7.4845889 6.0026464) with tilt (-2.2604328e-05 -0.48647371 -1.1212e-05) triclinic box = (-8.3772558 -7.4864522 -6.0026464) to (8.3772558 7.4864522 6.0026464) with tilt (-2.2604328e-05 -0.48647371 -1.1212e-05) triclinic box = (-8.3772558 -7.4864522 -6.0041407) to (8.3772558 7.4864522 6.0041407) with tilt (-2.2604328e-05 -0.48647371 -1.1212e-05) triclinic box = (-8.3772558 -7.4864522 -6.0041407) to (8.3772558 7.4864522 6.0041407) with tilt (-2.2609955e-05 -0.48647371 -1.1212e-05) triclinic box = (-8.3772558 -7.4864522 -6.0041407) to (8.3772558 7.4864522 6.0041407) with tilt (-2.2609955e-05 -0.48659481 -1.1212e-05) triclinic box = (-8.3772558 -7.4864522 -6.0041407) to (8.3772558 7.4864522 6.0041407) with tilt (-2.2609955e-05 -0.48659481 -1.1214791e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193656 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020470483 estimated relative force accuracy = 6.1646251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.10396594 -3.8228923 -16949.031 -13704 -14887.645 0.98143422 -3361.1769 0.63208337 -88.157992 -16727.393 -13524.796 -14692.963 0.96860026 -3317.2237 0.62381778 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90144 ave 90144 max 90144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90144 Ave neighs/atom = 417.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 7.4883153835529219222 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 7.4883153835529219222 z final -6.0056349947951881418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 7.4883153835529219222 z final -6.0056349947951881418 6.0056349947951881418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 7.4883153835529219222 z final -6.0056349947951881418 6.0056349947951881418 xy final -2.2615581904682425162e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 7.4883153835529219222 z final -6.0056349947951881418 6.0056349947951881418 xy final -2.2615581904682425162e-05 xz final -0.48671591799675822942 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3793406853148528768 8.3793406853148528768 y final -7.4883153835529219222 7.4883153835529219222 z final -6.0056349947951881418 6.0056349947951881418 xy final -2.2615581904682425162e-05 xz final -0.48671591799675822942 yz final -1.121758222058610387e-05 remap Changing box ... triclinic box = (-8.3793407 -7.4864522 -6.0041407) to (8.3793407 7.4864522 6.0041407) with tilt (-2.2609955e-05 -0.48659481 -1.1214791e-05) triclinic box = (-8.3793407 -7.4883154 -6.0041407) to (8.3793407 7.4883154 6.0041407) with tilt (-2.2609955e-05 -0.48659481 -1.1214791e-05) triclinic box = (-8.3793407 -7.4883154 -6.005635) to (8.3793407 7.4883154 6.005635) with tilt (-2.2609955e-05 -0.48659481 -1.1214791e-05) triclinic box = (-8.3793407 -7.4883154 -6.005635) to (8.3793407 7.4883154 6.005635) with tilt (-2.2615582e-05 -0.48659481 -1.1214791e-05) triclinic box = (-8.3793407 -7.4883154 -6.005635) to (8.3793407 7.4883154 6.005635) with tilt (-2.2615582e-05 -0.48671592 -1.1214791e-05) triclinic box = (-8.3793407 -7.4883154 -6.005635) to (8.3793407 7.4883154 6.005635) with tilt (-2.2615582e-05 -0.48671592 -1.1217582e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192432 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020484333 estimated relative force accuracy = 6.1687959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.10975109 -3.8227903 -17687.656 -14441.662 -15625.873 0.98187821 -3361.8205 0.63055393 -88.15564 -17456.36 -14252.812 -15421.537 0.96903846 -3317.8588 0.62230835 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 7.4901786120633842003 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 7.4901786120633842003 z final -6.00712930556771596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 7.4901786120633842003 z final -6.00712930556771596 6.00712930556771596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 7.4901786120633842003 z final -6.00712930556771596 6.00712930556771596 xy final -2.2621209071118022094e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 7.4901786120633842003 z final -6.00712930556771596 6.00712930556771596 xy final -2.2621209071118022094e-05 xz final -0.48683702173350779097 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3814256170603886886 8.3814256170603886886 y final -7.4901786120633842003 7.4901786120633842003 z final -6.00712930556771596 6.00712930556771596 xy final -2.2621209071118022094e-05 xz final -0.48683702173350779097 yz final -1.1220373358237404162e-05 remap Changing box ... triclinic box = (-8.3814256 -7.4883154 -6.005635) to (8.3814256 7.4883154 6.005635) with tilt (-2.2615582e-05 -0.48671592 -1.1217582e-05) triclinic box = (-8.3814256 -7.4901786 -6.005635) to (8.3814256 7.4901786 6.005635) with tilt (-2.2615582e-05 -0.48671592 -1.1217582e-05) triclinic box = (-8.3814256 -7.4901786 -6.0071293) to (8.3814256 7.4901786 6.0071293) with tilt (-2.2615582e-05 -0.48671592 -1.1217582e-05) triclinic box = (-8.3814256 -7.4901786 -6.0071293) to (8.3814256 7.4901786 6.0071293) with tilt (-2.2621209e-05 -0.48671592 -1.1217582e-05) triclinic box = (-8.3814256 -7.4901786 -6.0071293) to (8.3814256 7.4901786 6.0071293) with tilt (-2.2621209e-05 -0.48683702 -1.1217582e-05) triclinic box = (-8.3814256 -7.4901786 -6.0071293) to (8.3814256 7.4901786 6.0071293) with tilt (-2.2621209e-05 -0.48683702 -1.1220373e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191209 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002049819 estimated relative force accuracy = 6.1729691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0.11553578 -3.8226844 -18425.651 -15178.764 -16363.422 0.98174293 -3362.5576 0.63151363 -88.153197 -18184.703 -14980.275 -16149.442 0.96890494 -3318.5863 0.6232555 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90000 ave 90000 max 90000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90000 Ave neighs/atom = 416.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 267.37564747034815582 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 $(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 -8.3355571186585670773 8.3355571186585670773 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 -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 $(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 -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 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 -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 $(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 -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 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 -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final -2.249741140953479473e-05 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final -2.249741140953479473e-05 xz final -0.48417273952501604928 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3355571186585670773 8.3355571186585670773 y final -7.4491875848331883248 7.4491875848331883248 z final -5.9742544685720728737 5.9742544685720728737 xy final -2.249741140953479473e-05 xz final -0.48417273952501604928 yz final -1.1158968329908743538e-05 remap Changing box ... triclinic box = (-8.3355571 -7.4901786 -6.0071293) to (8.3355571 7.4901786 6.0071293) with tilt (-2.2621209e-05 -0.48683702 -1.1220373e-05) triclinic box = (-8.3355571 -7.4491876 -6.0071293) to (8.3355571 7.4491876 6.0071293) with tilt (-2.2621209e-05 -0.48683702 -1.1220373e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2621209e-05 -0.48683702 -1.1220373e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48683702 -1.1220373e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48417274 -1.1220373e-05) triclinic box = (-8.3355571 -7.4491876 -5.9742545) to (8.3355571 7.4491876 5.9742545) with tilt (-2.2497411e-05 -0.48417274 -1.1158968e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218138 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020195209 estimated relative force accuracy = 6.0817272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2476 0 -3.8239526 -2032.7682 1199.3625 20.65061 0.97493641 -3348.1491 0.62807272 -88.182443 -2006.1862 1183.6787 20.380567 0.96218743 -3304.3662 0.61985958 2503 0 -3.824029 3.0055096 7.9988264 4.6205214 0.023762036 -3.0198915 -0.0048850312 -88.184203 2.9662073 7.8942279 4.5601001 0.023451306 -2.9804012 -0.004821151 Loop time of 0.155262 on 1 procs for 27 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1824433233865 -88.1842033450417 -88.1842033450417 Force two-norm initial, final = 223.37298 0.0336883 Force max component initial, final = 199.35004 0.022051651 Final line search alpha, max atom move = 0.0022623559 4.9888682e-05 Iterations, force evaluations = 27 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057667 | 0.057667 | 0.057667 | 0.0 | 37.14 Bond | 0.0026812 | 0.0026812 | 0.0026812 | 0.0 | 1.73 Kspace | 0.034147 | 0.034147 | 0.034147 | 0.0 | 21.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063554 | 0.00063554 | 0.00063554 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6681e-05 | 2.6681e-05 | 2.6681e-05 | 0.0 | 0.02 Other | | 0.06011 | | | 38.71 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922066 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020153385 estimated relative force accuracy = 6.0691321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2503 0.068741896 -3.824029 -0.15094359 0.51640404 -0.51241844 0.023764737 0.18568795 -0.0048906797 -88.184203 -0.14896974 0.50965116 -0.50571768 0.023453972 0.18325976 -0.0048267255 2831 0.00080891019 -3.8241152 -3068.2895 -669.73977 -1253.1242 0.40097828 -2990.133 0.25351041 -88.186193 -3028.1663 -660.98176 -1236.7375 0.3957348 -2951.0318 0.25019532 Loop time of 0.99687 on 1 procs for 328 steps with 216 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 = -88.1842033217569 -88.1861917340608 -88.1861933026206 Force two-norm initial, final = 20.700694 0.23006869 Force max component initial, final = 1.5852258 0.018653912 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 328 329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60737 | 0.60737 | 0.60737 | 0.0 | 60.93 Bond | 0.025934 | 0.025934 | 0.025934 | 0.0 | 2.60 Kspace | 0.3549 | 0.3549 | 0.3549 | 0.0 | 35.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067216 | 0.0067216 | 0.0067216 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00195 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 421.16667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 11 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.32662524169612972 variable xhi_orig string $(xhi) variable xhi_orig string 8.32662524169612972 variable ylo_orig string $(ylo) variable ylo_orig string -7.4549462996998112629 variable yhi_orig string $(yhi) variable yhi_orig string 7.4549462996998112629 variable zlo_orig string $(zlo) variable zlo_orig string -5.9744437238203635943 variable zhi_orig string $(zhi) variable zhi_orig string 5.9744437238203635943 variable xy_orig string $(xy) variable xy_orig string -9.2844376921852464561e-06 variable xz_orig string $(xz) variable xz_orig string -0.52687343684532117472 variable yz_orig string $(yz) variable yz_orig string -4.4537202985396446534e-06 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 -8.2849921154876486895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 7.4176715682013121267 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 7.4176715682013121267 z final -5.944571505201261985 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 7.4176715682013121267 z final -5.944571505201261985 5.944571505201261985 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 7.4176715682013121267 z final -5.944571505201261985 5.944571505201261985 xy final -9.2380155037243202323e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 7.4176715682013121267 z final -5.944571505201261985 5.944571505201261985 xy final -9.2380155037243202323e-06 xz final -0.52423906966109456995 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2849921154876486895 8.2849921154876486895 y final -7.4176715682013121267 7.4176715682013121267 z final -5.944571505201261985 5.944571505201261985 xy final -9.2380155037243202323e-06 xz final -0.52423906966109456995 yz final -4.4314516970469462268e-06 remap Changing box ... triclinic box = (-8.2849921 -7.4549463 -5.9744437) to (8.2849921 7.4549463 5.9744437) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.2849921 -7.4176716 -5.9744437) to (8.2849921 7.4176716 5.9744437) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.2849921 -7.4176716 -5.9445715) to (8.2849921 7.4176716 5.9445715) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.2849921 -7.4176716 -5.9445715) to (8.2849921 7.4176716 5.9445715) with tilt (-9.2380155e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.2849921 -7.4176716 -5.9445715) to (8.2849921 7.4176716 5.9445715) with tilt (-9.2380155e-06 -0.52423907 -4.4537203e-06) triclinic box = (-8.2849921 -7.4176716 -5.9445715) to (8.2849921 7.4176716 5.9445715) with tilt (-9.2380155e-06 -0.52423907 -4.4314517e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29245145 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019882137 estimated relative force accuracy = 5.9874465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.11571525 -3.8233844 12149.572 14540.438 13960.567 0.3981546 -2983.2312 0.25183576 -88.169339 11990.696 14350.297 13778.008 0.39294804 -2944.2202 0.24854257 Loop time of 5.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92736 ave 92736 max 92736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92736 Ave neighs/atom = 429.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13373.000122260506032 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 -8.2870737717980720305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 7.4195353047762369059 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 7.4195353047762369059 z final -5.9460651161322166658 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 7.4195353047762369059 z final -5.9460651161322166658 5.9460651161322166658 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 7.4195353047762369059 z final -5.9460651161322166658 5.9460651161322166658 xy final -9.2403366131473659505e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 7.4195353047762369059 z final -5.9460651161322166658 5.9460651161322166658 xy final -9.2403366131473659505e-06 xz final -0.52437078802030590019 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2870737717980720305 8.2870737717980720305 y final -7.4195353047762369059 7.4195353047762369059 z final -5.9460651161322166658 5.9460651161322166658 xy final -9.2403366131473659505e-06 xz final -0.52437078802030590019 yz final -4.4325651271215813599e-06 remap Changing box ... triclinic box = (-8.2870738 -7.4176716 -5.9445715) to (8.2870738 7.4176716 5.9445715) with tilt (-9.2380155e-06 -0.52423907 -4.4314517e-06) triclinic box = (-8.2870738 -7.4195353 -5.9445715) to (8.2870738 7.4195353 5.9445715) with tilt (-9.2380155e-06 -0.52423907 -4.4314517e-06) triclinic box = (-8.2870738 -7.4195353 -5.9460651) to (8.2870738 7.4195353 5.9460651) with tilt (-9.2380155e-06 -0.52423907 -4.4314517e-06) triclinic box = (-8.2870738 -7.4195353 -5.9460651) to (8.2870738 7.4195353 5.9460651) with tilt (-9.2403366e-06 -0.52423907 -4.4314517e-06) triclinic box = (-8.2870738 -7.4195353 -5.9460651) to (8.2870738 7.4195353 5.9460651) with tilt (-9.2403366e-06 -0.52437079 -4.4314517e-06) triclinic box = (-8.2870738 -7.4195353 -5.9460651) to (8.2870738 7.4195353 5.9460651) with tilt (-9.2403366e-06 -0.52437079 -4.4325651e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29243921 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019895622 estimated relative force accuracy = 5.9915075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.10993522 -3.8234682 11381.219 13772.164 13192.459 0.39716051 -2983.6436 0.25118661 -88.171272 11232.389 13592.069 13019.944 0.39196695 -2944.6273 0.24790191 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12614.800983770948733 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 -8.2891554281084971478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 7.4213990413511625732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 7.4213990413511625732 z final -5.9475587270631722348 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 7.4213990413511625732 z final -5.9475587270631722348 5.9475587270631722348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 7.4213990413511625732 z final -5.9475587270631722348 5.9475587270631722348 xy final -9.2426577225704133629e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 7.4213990413511625732 z final -5.9475587270631722348 5.9475587270631722348 xy final -9.2426577225704133629e-06 xz final -0.52450250637951723043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2891554281084971478 8.2891554281084971478 y final -7.4213990413511625732 7.4213990413511625732 z final -5.9475587270631722348 5.9475587270631722348 xy final -9.2426577225704133629e-06 xz final -0.52450250637951723043 yz final -4.433678557196216493e-06 remap Changing box ... triclinic box = (-8.2891554 -7.4195353 -5.9460651) to (8.2891554 7.4195353 5.9460651) with tilt (-9.2403366e-06 -0.52437079 -4.4325651e-06) triclinic box = (-8.2891554 -7.421399 -5.9460651) to (8.2891554 7.421399 5.9460651) with tilt (-9.2403366e-06 -0.52437079 -4.4325651e-06) triclinic box = (-8.2891554 -7.421399 -5.9475587) to (8.2891554 7.421399 5.9475587) with tilt (-9.2403366e-06 -0.52437079 -4.4325651e-06) triclinic box = (-8.2891554 -7.421399 -5.9475587) to (8.2891554 7.421399 5.9475587) with tilt (-9.2426577e-06 -0.52437079 -4.4325651e-06) triclinic box = (-8.2891554 -7.421399 -5.9475587) to (8.2891554 7.421399 5.9475587) with tilt (-9.2426577e-06 -0.52450251 -4.4325651e-06) triclinic box = (-8.2891554 -7.421399 -5.9475587) to (8.2891554 7.421399 5.9475587) with tilt (-9.2426577e-06 -0.52450251 -4.4336786e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29242696 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019909115 estimated relative force accuracy = 5.9955709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.10415382 -3.8235464 10613.597 13004.9 12425.083 0.39863862 -2984.0453 0.25147632 -88.173075 10474.806 12834.839 12262.603 0.39342573 -2945.0238 0.24818783 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11857.415891769775044 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 -8.2912370844189204888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 7.4232627779260873524 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 7.4232627779260873524 z final -5.9490523379941269155 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 7.4232627779260873524 z final -5.9490523379941269155 5.9490523379941269155 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 7.4232627779260873524 z final -5.9490523379941269155 5.9490523379941269155 xy final -9.2449788319934590811e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 7.4232627779260873524 z final -5.9490523379941269155 5.9490523379941269155 xy final -9.2449788319934590811e-06 xz final -0.52463422473872856067 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2912370844189204888 8.2912370844189204888 y final -7.4232627779260873524 7.4232627779260873524 z final -5.9490523379941269155 5.9490523379941269155 xy final -9.2449788319934590811e-06 xz final -0.52463422473872856067 yz final -4.4347919872708516261e-06 remap Changing box ... triclinic box = (-8.2912371 -7.421399 -5.9475587) to (8.2912371 7.421399 5.9475587) with tilt (-9.2426577e-06 -0.52450251 -4.4336786e-06) triclinic box = (-8.2912371 -7.4232628 -5.9475587) to (8.2912371 7.4232628 5.9475587) with tilt (-9.2426577e-06 -0.52450251 -4.4336786e-06) triclinic box = (-8.2912371 -7.4232628 -5.9490523) to (8.2912371 7.4232628 5.9490523) with tilt (-9.2426577e-06 -0.52450251 -4.4336786e-06) triclinic box = (-8.2912371 -7.4232628 -5.9490523) to (8.2912371 7.4232628 5.9490523) with tilt (-9.2449788e-06 -0.52450251 -4.4336786e-06) triclinic box = (-8.2912371 -7.4232628 -5.9490523) to (8.2912371 7.4232628 5.9490523) with tilt (-9.2449788e-06 -0.52463422 -4.4336786e-06) triclinic box = (-8.2912371 -7.4232628 -5.9490523) to (8.2912371 7.4232628 5.9490523) with tilt (-9.2449788e-06 -0.52463422 -4.434792e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29241471 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019922617 estimated relative force accuracy = 5.9996368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.098372285 -3.8236204 9846.6757 12238.301 11658.366 0.39877256 -2984.3852 0.2522768 -88.174782 9717.9133 12078.264 11505.913 0.39355792 -2945.3591 0.24897785 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92592 ave 92592 max 92592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92592 Ave neighs/atom = 428.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11100.696973106081714 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 -8.2933187407293456062 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 7.4251265145010121316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 7.4251265145010121316 z final -5.9505459489250824845 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 7.4251265145010121316 z final -5.9505459489250824845 5.9505459489250824845 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 7.4251265145010121316 z final -5.9505459489250824845 5.9505459489250824845 xy final -9.2472999414165047994e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 7.4251265145010121316 z final -5.9505459489250824845 5.9505459489250824845 xy final -9.2472999414165047994e-06 xz final -0.5247659430979398909 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2933187407293456062 8.2933187407293456062 y final -7.4251265145010121316 7.4251265145010121316 z final -5.9505459489250824845 5.9505459489250824845 xy final -9.2472999414165047994e-06 xz final -0.5247659430979398909 yz final -4.4359054173454859121e-06 remap Changing box ... triclinic box = (-8.2933187 -7.4232628 -5.9490523) to (8.2933187 7.4232628 5.9490523) with tilt (-9.2449788e-06 -0.52463422 -4.434792e-06) triclinic box = (-8.2933187 -7.4251265 -5.9490523) to (8.2933187 7.4251265 5.9490523) with tilt (-9.2449788e-06 -0.52463422 -4.434792e-06) triclinic box = (-8.2933187 -7.4251265 -5.9505459) to (8.2933187 7.4251265 5.9505459) with tilt (-9.2449788e-06 -0.52463422 -4.434792e-06) triclinic box = (-8.2933187 -7.4251265 -5.9505459) to (8.2933187 7.4251265 5.9505459) with tilt (-9.2472999e-06 -0.52463422 -4.434792e-06) triclinic box = (-8.2933187 -7.4251265 -5.9505459) to (8.2933187 7.4251265 5.9505459) with tilt (-9.2472999e-06 -0.52476594 -4.434792e-06) triclinic box = (-8.2933187 -7.4251265 -5.9505459) to (8.2933187 7.4251265 5.9505459) with tilt (-9.2472999e-06 -0.52476594 -4.4359054e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29240246 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019936126 estimated relative force accuracy = 6.0037052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.092587211 -3.823688 9081.2387 11473.244 10892.825 0.3984291 -2984.2112 0.25289366 -88.176341 8962.4858 11323.212 10750.383 0.39321895 -2945.1875 0.24958664 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92448 ave 92448 max 92448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92448 Ave neighs/atom = 428 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10345.359988293739661 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 -8.2954003970397689471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 7.4269902510759369108 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 7.4269902510759369108 z final -5.9520395598560371653 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 7.4269902510759369108 z final -5.9520395598560371653 5.9520395598560371653 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 7.4269902510759369108 z final -5.9520395598560371653 5.9520395598560371653 xy final -9.2496210508395522117e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 7.4269902510759369108 z final -5.9520395598560371653 5.9520395598560371653 xy final -9.2496210508395522117e-06 xz final -0.52489766145715122114 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2954003970397689471 8.2954003970397689471 y final -7.4269902510759369108 7.4269902510759369108 z final -5.9520395598560371653 5.9520395598560371653 xy final -9.2496210508395522117e-06 xz final -0.52489766145715122114 yz final -4.4370188474201210452e-06 remap Changing box ... triclinic box = (-8.2954004 -7.4251265 -5.9505459) to (8.2954004 7.4251265 5.9505459) with tilt (-9.2472999e-06 -0.52476594 -4.4359054e-06) triclinic box = (-8.2954004 -7.4269903 -5.9505459) to (8.2954004 7.4269903 5.9505459) with tilt (-9.2472999e-06 -0.52476594 -4.4359054e-06) triclinic box = (-8.2954004 -7.4269903 -5.9520396) to (8.2954004 7.4269903 5.9520396) with tilt (-9.2472999e-06 -0.52476594 -4.4359054e-06) triclinic box = (-8.2954004 -7.4269903 -5.9520396) to (8.2954004 7.4269903 5.9520396) with tilt (-9.2496211e-06 -0.52476594 -4.4359054e-06) triclinic box = (-8.2954004 -7.4269903 -5.9520396) to (8.2954004 7.4269903 5.9520396) with tilt (-9.2496211e-06 -0.52489766 -4.4359054e-06) triclinic box = (-8.2954004 -7.4269903 -5.9520396) to (8.2954004 7.4269903 5.9520396) with tilt (-9.2496211e-06 -0.52489766 -4.4370188e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29239022 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019949644 estimated relative force accuracy = 6.0077759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.086804711 -3.8237521 8315.883 10708.256 10127.704 0.39965158 -2984.6026 0.25218002 -88.177818 8207.1384 10568.227 9995.2664 0.39442544 -2945.5737 0.24888233 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9590.2106774037602008 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 -8.2974820533501940645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 7.4288539876508625781 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 7.4288539876508625781 z final -5.9535331707869927342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 7.4288539876508625781 z final -5.9535331707869927342 5.9535331707869927342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 7.4288539876508625781 z final -5.9535331707869927342 5.9535331707869927342 xy final -9.25194216026259793e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 7.4288539876508625781 z final -5.9535331707869927342 5.9535331707869927342 xy final -9.25194216026259793e-06 xz final -0.52502937981636255138 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2974820533501940645 8.2974820533501940645 y final -7.4288539876508625781 7.4288539876508625781 z final -5.9535331707869927342 5.9535331707869927342 xy final -9.25194216026259793e-06 xz final -0.52502937981636255138 yz final -4.4381322774947561783e-06 remap Changing box ... triclinic box = (-8.2974821 -7.4269903 -5.9520396) to (8.2974821 7.4269903 5.9520396) with tilt (-9.2496211e-06 -0.52489766 -4.4370188e-06) triclinic box = (-8.2974821 -7.428854 -5.9520396) to (8.2974821 7.428854 5.9520396) with tilt (-9.2496211e-06 -0.52489766 -4.4370188e-06) triclinic box = (-8.2974821 -7.428854 -5.9535332) to (8.2974821 7.428854 5.9535332) with tilt (-9.2496211e-06 -0.52489766 -4.4370188e-06) triclinic box = (-8.2974821 -7.428854 -5.9535332) to (8.2974821 7.428854 5.9535332) with tilt (-9.2519422e-06 -0.52489766 -4.4370188e-06) triclinic box = (-8.2974821 -7.428854 -5.9535332) to (8.2974821 7.428854 5.9535332) with tilt (-9.2519422e-06 -0.52502938 -4.4370188e-06) triclinic box = (-8.2974821 -7.428854 -5.9535332) to (8.2974821 7.428854 5.9535332) with tilt (-9.2519422e-06 -0.52502938 -4.4381323e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237797 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019963169 estimated relative force accuracy = 6.0118492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.081021994 -3.8238116 7551.3201 9943.9423 9363.36 0.3988266 -2984.967 0.25360536 -88.179191 7452.5735 9813.9081 9240.9179 0.39361125 -2945.9334 0.25028903 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92304 ave 92304 max 92304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92304 Ave neighs/atom = 427.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8835.7998125235208136 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 -8.2995637096606174055 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 7.4307177242257873573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 7.4307177242257873573 z final -5.955026781717947415 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 7.4307177242257873573 z final -5.955026781717947415 5.955026781717947415 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 7.4307177242257873573 z final -5.955026781717947415 5.955026781717947415 xy final -9.2542632696856453423e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 7.4307177242257873573 z final -5.955026781717947415 5.955026781717947415 xy final -9.2542632696856453423e-06 xz final -0.52516109817557388162 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2995637096606174055 8.2995637096606174055 y final -7.4307177242257873573 7.4307177242257873573 z final -5.955026781717947415 5.955026781717947415 xy final -9.2542632696856453423e-06 xz final -0.52516109817557388162 yz final -4.4392457075693913114e-06 remap Changing box ... triclinic box = (-8.2995637 -7.428854 -5.9535332) to (8.2995637 7.428854 5.9535332) with tilt (-9.2519422e-06 -0.52502938 -4.4381323e-06) triclinic box = (-8.2995637 -7.4307177 -5.9535332) to (8.2995637 7.4307177 5.9535332) with tilt (-9.2519422e-06 -0.52502938 -4.4381323e-06) triclinic box = (-8.2995637 -7.4307177 -5.9550268) to (8.2995637 7.4307177 5.9550268) with tilt (-9.2519422e-06 -0.52502938 -4.4381323e-06) triclinic box = (-8.2995637 -7.4307177 -5.9550268) to (8.2995637 7.4307177 5.9550268) with tilt (-9.2542633e-06 -0.52502938 -4.4381323e-06) triclinic box = (-8.2995637 -7.4307177 -5.9550268) to (8.2995637 7.4307177 5.9550268) with tilt (-9.2542633e-06 -0.5251611 -4.4381323e-06) triclinic box = (-8.2995637 -7.4307177 -5.9550268) to (8.2995637 7.4307177 5.9550268) with tilt (-9.2542633e-06 -0.5251611 -4.4392457e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29236573 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019976703 estimated relative force accuracy = 6.0159249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.075238392 -3.8238665 6787.4583 9180.4493 8599.707 0.39888838 -2985.3128 0.25296647 -88.180456 6698.7005 9060.399 8487.2509 0.39367222 -2946.2746 0.24965849 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8082.1168070335006632 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 -8.3016453659710407464 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 7.4325814608007121365 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 7.4325814608007121365 z final -5.9565203926489020958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 7.4325814608007121365 z final -5.9565203926489020958 5.9565203926489020958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 7.4325814608007121365 z final -5.9565203926489020958 5.9565203926489020958 xy final -9.2565843791086910606e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 7.4325814608007121365 z final -5.9565203926489020958 5.9565203926489020958 xy final -9.2565843791086910606e-06 xz final -0.52529281653478521186 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3016453659710407464 8.3016453659710407464 y final -7.4325814608007121365 7.4325814608007121365 z final -5.9565203926489020958 5.9565203926489020958 xy final -9.2565843791086910606e-06 xz final -0.52529281653478521186 yz final -4.4403591376440255974e-06 remap Changing box ... triclinic box = (-8.3016454 -7.4307177 -5.9550268) to (8.3016454 7.4307177 5.9550268) with tilt (-9.2542633e-06 -0.5251611 -4.4392457e-06) triclinic box = (-8.3016454 -7.4325815 -5.9550268) to (8.3016454 7.4325815 5.9550268) with tilt (-9.2542633e-06 -0.5251611 -4.4392457e-06) triclinic box = (-8.3016454 -7.4325815 -5.9565204) to (8.3016454 7.4325815 5.9565204) with tilt (-9.2542633e-06 -0.5251611 -4.4392457e-06) triclinic box = (-8.3016454 -7.4325815 -5.9565204) to (8.3016454 7.4325815 5.9565204) with tilt (-9.2565844e-06 -0.5251611 -4.4392457e-06) triclinic box = (-8.3016454 -7.4325815 -5.9565204) to (8.3016454 7.4325815 5.9565204) with tilt (-9.2565844e-06 -0.52529282 -4.4392457e-06) triclinic box = (-8.3016454 -7.4325815 -5.9565204) to (8.3016454 7.4325815 5.9565204) with tilt (-9.2565844e-06 -0.52529282 -4.4403591e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235348 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019990245 estimated relative force accuracy = 6.020003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.069454579 -3.8239164 6024.391 8417.723 7836.8776 0.40047461 -2985.7038 0.25218339 -88.181608 5945.6116 8307.6466 7734.3968 0.39523771 -2946.6605 0.24888566 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92088 Ave neighs/atom = 426.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7329.2183714560196677 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 -8.3037270222814658638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 7.4344451973756369156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 7.4344451973756369156 z final -5.9580140035798576648 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 7.4344451973756369156 z final -5.9580140035798576648 5.9580140035798576648 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 7.4344451973756369156 z final -5.9580140035798576648 5.9580140035798576648 xy final -9.2589054885317367789e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 7.4344451973756369156 z final -5.9580140035798576648 5.9580140035798576648 xy final -9.2589054885317367789e-06 xz final -0.5254245348939965421 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3037270222814658638 8.3037270222814658638 y final -7.4344451973756369156 7.4344451973756369156 z final -5.9580140035798576648 5.9580140035798576648 xy final -9.2589054885317367789e-06 xz final -0.5254245348939965421 yz final -4.4414725677186607305e-06 remap Changing box ... triclinic box = (-8.303727 -7.4325815 -5.9565204) to (8.303727 7.4325815 5.9565204) with tilt (-9.2565844e-06 -0.52529282 -4.4403591e-06) triclinic box = (-8.303727 -7.4344452 -5.9565204) to (8.303727 7.4344452 5.9565204) with tilt (-9.2565844e-06 -0.52529282 -4.4403591e-06) triclinic box = (-8.303727 -7.4344452 -5.958014) to (8.303727 7.4344452 5.958014) with tilt (-9.2565844e-06 -0.52529282 -4.4403591e-06) triclinic box = (-8.303727 -7.4344452 -5.958014) to (8.303727 7.4344452 5.958014) with tilt (-9.2589055e-06 -0.52529282 -4.4403591e-06) triclinic box = (-8.303727 -7.4344452 -5.958014) to (8.303727 7.4344452 5.958014) with tilt (-9.2589055e-06 -0.52542453 -4.4403591e-06) triclinic box = (-8.303727 -7.4344452 -5.958014) to (8.303727 7.4344452 5.958014) with tilt (-9.2589055e-06 -0.52542453 -4.4414726e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234124 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020003796 estimated relative force accuracy = 6.0240836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.063670889 -3.8239614 5262.1332 7655.7138 7074.8225 0.40107879 -2986.0367 0.25223876 -88.182645 5193.3217 7555.6021 6982.3069 0.39583399 -2946.9891 0.2489403 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6577.0768805140742188 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 -8.3058086785918892048 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 7.4363089339505616948 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 7.4363089339505616948 z final -5.9595076145108132337 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 7.4363089339505616948 z final -5.9595076145108132337 5.9595076145108132337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 7.4363089339505616948 z final -5.9595076145108132337 5.9595076145108132337 xy final -9.2612265979547841912e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 7.4363089339505616948 z final -5.9595076145108132337 5.9595076145108132337 xy final -9.2612265979547841912e-06 xz final -0.52555625325320787233 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3058086785918892048 8.3058086785918892048 y final -7.4363089339505616948 7.4363089339505616948 z final -5.9595076145108132337 5.9595076145108132337 xy final -9.2612265979547841912e-06 xz final -0.52555625325320787233 yz final -4.4425859977932958636e-06 remap Changing box ... triclinic box = (-8.3058087 -7.4344452 -5.958014) to (8.3058087 7.4344452 5.958014) with tilt (-9.2589055e-06 -0.52542453 -4.4414726e-06) triclinic box = (-8.3058087 -7.4363089 -5.958014) to (8.3058087 7.4363089 5.958014) with tilt (-9.2589055e-06 -0.52542453 -4.4414726e-06) triclinic box = (-8.3058087 -7.4363089 -5.9595076) to (8.3058087 7.4363089 5.9595076) with tilt (-9.2589055e-06 -0.52542453 -4.4414726e-06) triclinic box = (-8.3058087 -7.4363089 -5.9595076) to (8.3058087 7.4363089 5.9595076) with tilt (-9.2612266e-06 -0.52542453 -4.4414726e-06) triclinic box = (-8.3058087 -7.4363089 -5.9595076) to (8.3058087 7.4363089 5.9595076) with tilt (-9.2612266e-06 -0.52555625 -4.4414726e-06) triclinic box = (-8.3058087 -7.4363089 -5.9595076) to (8.3058087 7.4363089 5.9595076) with tilt (-9.2612266e-06 -0.52555625 -4.442586e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292329 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020017354 estimated relative force accuracy = 6.0281667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.057885936 -3.823997 4501.3636 6895.4891 6314.0958 0.39934672 -2986.1125 0.25132214 -88.183466 4442.5004 6805.3186 6231.5281 0.39412457 -2947.0639 0.24803567 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5826.4490545247899718 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 -8.3078903349023143221 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 7.438172670525486474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 7.438172670525486474 z final -5.9610012254417679145 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 7.438172670525486474 z final -5.9610012254417679145 5.9610012254417679145 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 7.438172670525486474 z final -5.9610012254417679145 5.9610012254417679145 xy final -9.2635477073778299095e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 7.438172670525486474 z final -5.9610012254417679145 5.9610012254417679145 xy final -9.2635477073778299095e-06 xz final -0.52568797161241920257 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3078903349023143221 8.3078903349023143221 y final -7.438172670525486474 7.438172670525486474 z final -5.9610012254417679145 5.9610012254417679145 xy final -9.2635477073778299095e-06 xz final -0.52568797161241920257 yz final -4.4436994278679301497e-06 remap Changing box ... triclinic box = (-8.3078903 -7.4363089 -5.9595076) to (8.3078903 7.4363089 5.9595076) with tilt (-9.2612266e-06 -0.52555625 -4.442586e-06) triclinic box = (-8.3078903 -7.4381727 -5.9595076) to (8.3078903 7.4381727 5.9595076) with tilt (-9.2612266e-06 -0.52555625 -4.442586e-06) triclinic box = (-8.3078903 -7.4381727 -5.9610012) to (8.3078903 7.4381727 5.9610012) with tilt (-9.2612266e-06 -0.52555625 -4.442586e-06) triclinic box = (-8.3078903 -7.4381727 -5.9610012) to (8.3078903 7.4381727 5.9610012) with tilt (-9.2635477e-06 -0.52555625 -4.442586e-06) triclinic box = (-8.3078903 -7.4381727 -5.9610012) to (8.3078903 7.4381727 5.9610012) with tilt (-9.2635477e-06 -0.52568797 -4.442586e-06) triclinic box = (-8.3078903 -7.4381727 -5.9610012) to (8.3078903 7.4381727 5.9610012) with tilt (-9.2635477e-06 -0.52568797 -4.4436994e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231676 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002003092 estimated relative force accuracy = 6.0322522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.052100807 -3.8240326 3740.6281 6135.0533 5553.5665 0.39984298 -2986.4508 0.25235189 -88.184287 3691.7129 6054.8268 5480.9439 0.39461434 -2947.3978 0.24905196 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5075.8278833528001996 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 -8.3099719912127376631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 7.4400364071004112532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 7.4400364071004112532 z final -5.9624948363727225953 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 7.4400364071004112532 z final -5.9624948363727225953 5.9624948363727225953 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 7.4400364071004112532 z final -5.9624948363727225953 5.9624948363727225953 xy final -9.2658688168008756277e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 7.4400364071004112532 z final -5.9624948363727225953 5.9624948363727225953 xy final -9.2658688168008756277e-06 xz final -0.52581968997163053281 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3099719912127376631 8.3099719912127376631 y final -7.4400364071004112532 7.4400364071004112532 z final -5.9624948363727225953 5.9624948363727225953 xy final -9.2658688168008756277e-06 xz final -0.52581968997163053281 yz final -4.4448128579425652827e-06 remap Changing box ... triclinic box = (-8.309972 -7.4381727 -5.9610012) to (8.309972 7.4381727 5.9610012) with tilt (-9.2635477e-06 -0.52568797 -4.4436994e-06) triclinic box = (-8.309972 -7.4400364 -5.9610012) to (8.309972 7.4400364 5.9610012) with tilt (-9.2635477e-06 -0.52568797 -4.4436994e-06) triclinic box = (-8.309972 -7.4400364 -5.9624948) to (8.309972 7.4400364 5.9624948) with tilt (-9.2635477e-06 -0.52568797 -4.4436994e-06) triclinic box = (-8.309972 -7.4400364 -5.9624948) to (8.309972 7.4400364 5.9624948) with tilt (-9.2658688e-06 -0.52568797 -4.4436994e-06) triclinic box = (-8.309972 -7.4400364 -5.9624948) to (8.309972 7.4400364 5.9624948) with tilt (-9.2658688e-06 -0.52581969 -4.4436994e-06) triclinic box = (-8.309972 -7.4400364 -5.9624948) to (8.309972 7.4400364 5.9624948) with tilt (-9.2658688e-06 -0.52581969 -4.4448129e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29230451 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020044495 estimated relative force accuracy = 6.0363401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.046315756 -3.8240633 2980.5891 5375.3922 4793.775 0.39898513 -2986.8624 0.25342051 -88.184995 2941.6127 5305.0996 4731.0881 0.39376771 -2947.804 0.2501066 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4325.9334978063343442 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 -8.3120536475231610041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 7.4419001436753360323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 7.4419001436753360323 z final -5.9639884473036781642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 7.4419001436753360323 z final -5.9639884473036781642 5.9639884473036781642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 7.4419001436753360323 z final -5.9639884473036781642 5.9639884473036781642 xy final -9.268189926223921346e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 7.4419001436753360323 z final -5.9639884473036781642 5.9639884473036781642 xy final -9.268189926223921346e-06 xz final -0.52595140833084186305 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3120536475231610041 8.3120536475231610041 y final -7.4419001436753360323 7.4419001436753360323 z final -5.9639884473036781642 5.9639884473036781642 xy final -9.268189926223921346e-06 xz final -0.52595140833084186305 yz final -4.4459262880172004158e-06 remap Changing box ... triclinic box = (-8.3120536 -7.4400364 -5.9624948) to (8.3120536 7.4400364 5.9624948) with tilt (-9.2658688e-06 -0.52581969 -4.4448129e-06) triclinic box = (-8.3120536 -7.4419001 -5.9624948) to (8.3120536 7.4419001 5.9624948) with tilt (-9.2658688e-06 -0.52581969 -4.4448129e-06) triclinic box = (-8.3120536 -7.4419001 -5.9639884) to (8.3120536 7.4419001 5.9639884) with tilt (-9.2658688e-06 -0.52581969 -4.4448129e-06) triclinic box = (-8.3120536 -7.4419001 -5.9639884) to (8.3120536 7.4419001 5.9639884) with tilt (-9.2681899e-06 -0.52581969 -4.4448129e-06) triclinic box = (-8.3120536 -7.4419001 -5.9639884) to (8.3120536 7.4419001 5.9639884) with tilt (-9.2681899e-06 -0.52595141 -4.4448129e-06) triclinic box = (-8.3120536 -7.4419001 -5.9639884) to (8.3120536 7.4419001 5.9639884) with tilt (-9.2681899e-06 -0.52595141 -4.4459263e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229227 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020058078 estimated relative force accuracy = 6.0404306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.040529946 -3.8240858 2222.0213 4617.5597 4035.3422 0.4005172 -2987.0866 0.25395884 -88.185515 2192.9645 4557.1771 3982.5731 0.39527974 -2948.0253 0.25063788 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3577.5715788505631281 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 -8.3141353038335861214 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 7.4437638802502616997 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 7.4437638802502616997 z final -5.9654820582346337332 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 7.4437638802502616997 z final -5.9654820582346337332 5.9654820582346337332 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 7.4437638802502616997 z final -5.9654820582346337332 5.9654820582346337332 xy final -9.2705110356469687584e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 7.4437638802502616997 z final -5.9654820582346337332 5.9654820582346337332 xy final -9.2705110356469687584e-06 xz final -0.52608312669005319329 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3141353038335861214 8.3141353038335861214 y final -7.4437638802502616997 7.4437638802502616997 z final -5.9654820582346337332 5.9654820582346337332 xy final -9.2705110356469687584e-06 xz final -0.52608312669005319329 yz final -4.4470397180918355489e-06 remap Changing box ... triclinic box = (-8.3141353 -7.4419001 -5.9639884) to (8.3141353 7.4419001 5.9639884) with tilt (-9.2681899e-06 -0.52595141 -4.4459263e-06) triclinic box = (-8.3141353 -7.4437639 -5.9639884) to (8.3141353 7.4437639 5.9639884) with tilt (-9.2681899e-06 -0.52595141 -4.4459263e-06) triclinic box = (-8.3141353 -7.4437639 -5.9654821) to (8.3141353 7.4437639 5.9654821) with tilt (-9.2681899e-06 -0.52595141 -4.4459263e-06) triclinic box = (-8.3141353 -7.4437639 -5.9654821) to (8.3141353 7.4437639 5.9654821) with tilt (-9.270511e-06 -0.52595141 -4.4459263e-06) triclinic box = (-8.3141353 -7.4437639 -5.9654821) to (8.3141353 7.4437639 5.9654821) with tilt (-9.270511e-06 -0.52608313 -4.4459263e-06) triclinic box = (-8.3141353 -7.4437639 -5.9654821) to (8.3141353 7.4437639 5.9654821) with tilt (-9.270511e-06 -0.52608313 -4.4470397e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228003 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020071669 estimated relative force accuracy = 6.0445234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.034743386 -3.8241072 1463.4711 3859.4134 3277.0298 0.4009346 -2987.4815 0.25258571 -88.186008 1444.3337 3808.9449 3234.1769 0.39569169 -2948.415 0.24928271 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2829.1518494723559343 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 -8.3162169601440094624 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 7.4456276168251864789 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 7.4456276168251864789 z final -5.966975669165588414 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 7.4456276168251864789 z final -5.966975669165588414 5.966975669165588414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 7.4456276168251864789 z final -5.966975669165588414 5.966975669165588414 xy final -9.2728321450700144766e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 7.4456276168251864789 z final -5.966975669165588414 5.966975669165588414 xy final -9.2728321450700144766e-06 xz final -0.52621484504926452352 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3162169601440094624 8.3162169601440094624 y final -7.4456276168251864789 7.4456276168251864789 z final -5.966975669165588414 5.966975669165588414 xy final -9.2728321450700144766e-06 xz final -0.52621484504926452352 yz final -4.448153148166469835e-06 remap Changing box ... triclinic box = (-8.316217 -7.4437639 -5.9654821) to (8.316217 7.4437639 5.9654821) with tilt (-9.270511e-06 -0.52608313 -4.4470397e-06) triclinic box = (-8.316217 -7.4456276 -5.9654821) to (8.316217 7.4456276 5.9654821) with tilt (-9.270511e-06 -0.52608313 -4.4470397e-06) triclinic box = (-8.316217 -7.4456276 -5.9669757) to (8.316217 7.4456276 5.9669757) with tilt (-9.270511e-06 -0.52608313 -4.4470397e-06) triclinic box = (-8.316217 -7.4456276 -5.9669757) to (8.316217 7.4456276 5.9669757) with tilt (-9.2728321e-06 -0.52608313 -4.4470397e-06) triclinic box = (-8.316217 -7.4456276 -5.9669757) to (8.316217 7.4456276 5.9669757) with tilt (-9.2728321e-06 -0.52621485 -4.4470397e-06) triclinic box = (-8.316217 -7.4456276 -5.9669757) to (8.316217 7.4456276 5.9669757) with tilt (-9.2728321e-06 -0.52621485 -4.4481531e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226779 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020085268 estimated relative force accuracy = 6.0486187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.028957617 -3.8241166 707.14472 3103.6703 2520.8115 0.40135177 -2987.6573 0.25295337 -88.186224 697.89758 3063.0845 2487.8475 0.3961034 -2948.5885 0.24964556 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2082.9431871643791965 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 -8.3182986164544328034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 7.4474913534001112581 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 7.4474913534001112581 z final -5.9684692800965430948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 7.4474913534001112581 z final -5.9684692800965430948 5.9684692800965430948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 7.4474913534001112581 z final -5.9684692800965430948 5.9684692800965430948 xy final -9.275153254493061889e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 7.4474913534001112581 z final -5.9684692800965430948 5.9684692800965430948 xy final -9.275153254493061889e-06 xz final -0.52634656340847585376 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3182986164544328034 8.3182986164544328034 y final -7.4474913534001112581 7.4474913534001112581 z final -5.9684692800965430948 5.9684692800965430948 xy final -9.275153254493061889e-06 xz final -0.52634656340847585376 yz final -4.4492665782411049681e-06 remap Changing box ... triclinic box = (-8.3182986 -7.4456276 -5.9669757) to (8.3182986 7.4456276 5.9669757) with tilt (-9.2728321e-06 -0.52621485 -4.4481531e-06) triclinic box = (-8.3182986 -7.4474914 -5.9669757) to (8.3182986 7.4474914 5.9669757) with tilt (-9.2728321e-06 -0.52621485 -4.4481531e-06) triclinic box = (-8.3182986 -7.4474914 -5.9684693) to (8.3182986 7.4474914 5.9684693) with tilt (-9.2728321e-06 -0.52621485 -4.4481531e-06) triclinic box = (-8.3182986 -7.4474914 -5.9684693) to (8.3182986 7.4474914 5.9684693) with tilt (-9.2751533e-06 -0.52621485 -4.4481531e-06) triclinic box = (-8.3182986 -7.4474914 -5.9684693) to (8.3182986 7.4474914 5.9684693) with tilt (-9.2751533e-06 -0.52634656 -4.4481531e-06) triclinic box = (-8.3182986 -7.4474914 -5.9684693) to (8.3182986 7.4474914 5.9684693) with tilt (-9.2751533e-06 -0.52634656 -4.4492666e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29225555 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020098875 estimated relative force accuracy = 6.0527165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.023170961 -3.8241276 -49.802532 2347.0654 1764.104 0.40009636 -2988.0545 0.25289365 -88.186478 -49.151278 2316.3734 1741.0353 0.39486441 -2948.9805 0.24958663 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1336.0858093909685067 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 -8.3203802727648579207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 7.4493550899750360372 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 7.4493550899750360372 z final -5.9699628910274977756 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 7.4493550899750360372 z final -5.9699628910274977756 5.9699628910274977756 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 7.4493550899750360372 z final -5.9699628910274977756 5.9699628910274977756 xy final -9.2774743639161076072e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 7.4493550899750360372 z final -5.9699628910274977756 5.9699628910274977756 xy final -9.2774743639161076072e-06 xz final -0.526478281767687184 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3203802727648579207 8.3203802727648579207 y final -7.4493550899750360372 7.4493550899750360372 z final -5.9699628910274977756 5.9699628910274977756 xy final -9.2774743639161076072e-06 xz final -0.526478281767687184 yz final -4.4503800083157401011e-06 remap Changing box ... triclinic box = (-8.3203803 -7.4474914 -5.9684693) to (8.3203803 7.4474914 5.9684693) with tilt (-9.2751533e-06 -0.52634656 -4.4492666e-06) triclinic box = (-8.3203803 -7.4493551 -5.9684693) to (8.3203803 7.4493551 5.9684693) with tilt (-9.2751533e-06 -0.52634656 -4.4492666e-06) triclinic box = (-8.3203803 -7.4493551 -5.9699629) to (8.3203803 7.4493551 5.9699629) with tilt (-9.2751533e-06 -0.52634656 -4.4492666e-06) triclinic box = (-8.3203803 -7.4493551 -5.9699629) to (8.3203803 7.4493551 5.9699629) with tilt (-9.2774744e-06 -0.52634656 -4.4492666e-06) triclinic box = (-8.3203803 -7.4493551 -5.9699629) to (8.3203803 7.4493551 5.9699629) with tilt (-9.2774744e-06 -0.52647828 -4.4492666e-06) triclinic box = (-8.3203803 -7.4493551 -5.9699629) to (8.3203803 7.4493551 5.9699629) with tilt (-9.2774744e-06 -0.52647828 -4.45038e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224331 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002011249 estimated relative force accuracy = 6.0568167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.017382517 -3.8241325 -805.87705 1591.4971 1008.3354 0.40057306 -2988.5653 0.25323677 -88.186592 -795.33881 1570.6856 995.14965 0.39533487 -2949.4846 0.24992526 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 590.16546686312938164 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 -8.3224619290752812617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final -9.2797954733391550196e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final -9.2797954733391550196e-06 xz final -0.52661000012689851424 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final -9.2797954733391550196e-06 xz final -0.52661000012689851424 yz final -4.4514934383903752342e-06 remap Changing box ... triclinic box = (-8.3224619 -7.4493551 -5.9699629) to (8.3224619 7.4493551 5.9699629) with tilt (-9.2774744e-06 -0.52647828 -4.45038e-06) triclinic box = (-8.3224619 -7.4512188 -5.9699629) to (8.3224619 7.4512188 5.9699629) with tilt (-9.2774744e-06 -0.52647828 -4.45038e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2774744e-06 -0.52647828 -4.45038e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.52647828 -4.45038e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.52661 -4.45038e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.52661 -4.4514934e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223108 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020126114 estimated relative force accuracy = 6.0609194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.011595304 -3.8241304 -1560.5926 837.18553 254.26889 0.40002921 -2989.6266 0.25355555 -88.186544 -1540.1851 826.23788 250.94388 0.39479814 -2950.532 0.25023988 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 154.33444950783606942 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 -8.324543585385706379 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 7.4530825631248864838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 7.4530825631248864838 z final -5.9729501128894089135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 7.4530825631248864838 z final -5.9729501128894089135 5.9729501128894089135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 7.4530825631248864838 z final -5.9729501128894089135 5.9729501128894089135 xy final -9.2821165827622007378e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 7.4530825631248864838 z final -5.9729501128894089135 5.9729501128894089135 xy final -9.2821165827622007378e-06 xz final -0.52674171848610984448 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.324543585385706379 8.324543585385706379 y final -7.4530825631248864838 7.4530825631248864838 z final -5.9729501128894089135 5.9729501128894089135 xy final -9.2821165827622007378e-06 xz final -0.52674171848610984448 yz final -4.4526068684650095203e-06 remap Changing box ... triclinic box = (-8.3245436 -7.4512188 -5.9714565) to (8.3245436 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.52661 -4.4514934e-06) triclinic box = (-8.3245436 -7.4530826 -5.9714565) to (8.3245436 7.4530826 5.9714565) with tilt (-9.2797955e-06 -0.52661 -4.4514934e-06) triclinic box = (-8.3245436 -7.4530826 -5.9729501) to (8.3245436 7.4530826 5.9729501) with tilt (-9.2797955e-06 -0.52661 -4.4514934e-06) triclinic box = (-8.3245436 -7.4530826 -5.9729501) to (8.3245436 7.4530826 5.9729501) with tilt (-9.2821166e-06 -0.52661 -4.4514934e-06) triclinic box = (-8.3245436 -7.4530826 -5.9729501) to (8.3245436 7.4530826 5.9729501) with tilt (-9.2821166e-06 -0.52674172 -4.4514934e-06) triclinic box = (-8.3245436 -7.4530826 -5.9729501) to (8.3245436 7.4530826 5.9729501) with tilt (-9.2821166e-06 -0.52674172 -4.4526069e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28849598 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027689064 estimated relative force accuracy = 8.3384795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.0058334509 -3.8241276 -2315.6862 82.847085 -500.46191 0.39917701 -2990.1682 0.25384828 -88.186479 -2285.4046 81.763715 -493.9175 0.39395708 -2951.0665 0.25052877 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 7.4549462996998112629 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 7.4549462996998112629 z final -5.9744437238203635943 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 7.4549462996998112629 z final -5.9744437238203635943 5.9744437238203635943 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 7.4549462996998112629 z final -5.9744437238203635943 5.9744437238203635943 xy final -9.2844376921852464561e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 7.4549462996998112629 z final -5.9744437238203635943 5.9744437238203635943 xy final -9.2844376921852464561e-06 xz final -0.52687343684532117472 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.32662524169612972 8.32662524169612972 y final -7.4549462996998112629 7.4549462996998112629 z final -5.9744437238203635943 5.9744437238203635943 xy final -9.2844376921852464561e-06 xz final -0.52687343684532117472 yz final -4.4537202985396446534e-06 remap Changing box ... triclinic box = (-8.3266252 -7.4530826 -5.9729501) to (8.3266252 7.4530826 5.9729501) with tilt (-9.2821166e-06 -0.52674172 -4.4526069e-06) triclinic box = (-8.3266252 -7.4549463 -5.9729501) to (8.3266252 7.4549463 5.9729501) with tilt (-9.2821166e-06 -0.52674172 -4.4526069e-06) triclinic box = (-8.3266252 -7.4549463 -5.9744437) to (8.3266252 7.4549463 5.9744437) with tilt (-9.2821166e-06 -0.52674172 -4.4526069e-06) triclinic box = (-8.3266252 -7.4549463 -5.9744437) to (8.3266252 7.4549463 5.9744437) with tilt (-9.2844377e-06 -0.52674172 -4.4526069e-06) triclinic box = (-8.3266252 -7.4549463 -5.9744437) to (8.3266252 7.4549463 5.9744437) with tilt (-9.2844377e-06 -0.52687344 -4.4526069e-06) triclinic box = (-8.3266252 -7.4549463 -5.9744437) to (8.3266252 7.4549463 5.9744437) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922066 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020153385 estimated relative force accuracy = 6.0691321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.00080891019 -3.8241152 -3068.2895 -669.73977 -1253.1242 0.40097828 -2990.133 0.25351041 -88.186193 -3028.1663 -660.98176 -1236.7375 0.3957348 -2951.0318 0.25019532 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 7.4568100362747369303 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 7.4568100362747369303 z final -5.9759373347513191632 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 7.4568100362747369303 z final -5.9759373347513191632 5.9759373347513191632 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 7.4568100362747369303 z final -5.9759373347513191632 5.9759373347513191632 xy final -9.2867588016082938684e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 7.4568100362747369303 z final -5.9759373347513191632 5.9759373347513191632 xy final -9.2867588016082938684e-06 xz final -0.52700515520453250495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3287068980065548374 8.3287068980065548374 y final -7.4568100362747369303 7.4568100362747369303 z final -5.9759373347513191632 5.9759373347513191632 xy final -9.2867588016082938684e-06 xz final -0.52700515520453250495 yz final -4.4548337286142797864e-06 remap Changing box ... triclinic box = (-8.3287069 -7.4549463 -5.9744437) to (8.3287069 7.4549463 5.9744437) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.3287069 -7.45681 -5.9744437) to (8.3287069 7.45681 5.9744437) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.3287069 -7.45681 -5.9759373) to (8.3287069 7.45681 5.9759373) with tilt (-9.2844377e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.3287069 -7.45681 -5.9759373) to (8.3287069 7.45681 5.9759373) with tilt (-9.2867588e-06 -0.52687344 -4.4537203e-06) triclinic box = (-8.3287069 -7.45681 -5.9759373) to (8.3287069 7.45681 5.9759373) with tilt (-9.2867588e-06 -0.52700516 -4.4537203e-06) triclinic box = (-8.3287069 -7.45681 -5.9759373) to (8.3287069 7.45681 5.9759373) with tilt (-9.2867588e-06 -0.52700516 -4.4548337e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219437 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020167033 estimated relative force accuracy = 6.0732421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.0057709295 -3.8241022 -3821.4685 -1422.5288 -2006.0555 0.40166906 -2990.5448 0.25438415 -88.185893 -3771.4962 -1403.9268 -1979.8228 0.39641654 -2951.4383 0.25105763 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 7.4586737728496608213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 7.4586737728496608213 z final -5.977430945682273844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 7.4586737728496608213 z final -5.977430945682273844 5.977430945682273844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 7.4586737728496608213 z final -5.977430945682273844 5.977430945682273844 xy final -9.2890799110313378926e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 7.4586737728496608213 z final -5.977430945682273844 5.977430945682273844 xy final -9.2890799110313378926e-06 xz final -0.52713687356374383519 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3307885543169781783 8.3307885543169781783 y final -7.4586737728496608213 7.4586737728496608213 z final -5.977430945682273844 5.977430945682273844 xy final -9.2890799110313378926e-06 xz final -0.52713687356374383519 yz final -4.4559471586889140725e-06 remap Changing box ... triclinic box = (-8.3307886 -7.45681 -5.9759373) to (8.3307886 7.45681 5.9759373) with tilt (-9.2867588e-06 -0.52700516 -4.4548337e-06) triclinic box = (-8.3307886 -7.4586738 -5.9759373) to (8.3307886 7.4586738 5.9759373) with tilt (-9.2867588e-06 -0.52700516 -4.4548337e-06) triclinic box = (-8.3307886 -7.4586738 -5.9774309) to (8.3307886 7.4586738 5.9774309) with tilt (-9.2867588e-06 -0.52700516 -4.4548337e-06) triclinic box = (-8.3307886 -7.4586738 -5.9774309) to (8.3307886 7.4586738 5.9774309) with tilt (-9.2890799e-06 -0.52700516 -4.4548337e-06) triclinic box = (-8.3307886 -7.4586738 -5.9774309) to (8.3307886 7.4586738 5.9774309) with tilt (-9.2890799e-06 -0.52713687 -4.4548337e-06) triclinic box = (-8.3307886 -7.4586738 -5.9774309) to (8.3307886 7.4586738 5.9774309) with tilt (-9.2890799e-06 -0.52713687 -4.4559472e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218213 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020180689 estimated relative force accuracy = 6.0773546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.011560048 -3.8240842 -4573.7756 -2174.6081 -2758.1128 0.40044201 -2990.9527 0.25168223 -88.185478 -4513.9655 -2146.1713 -2722.0457 0.39520554 -2951.8408 0.24839105 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 7.4605375094245864886 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 7.4605375094245864886 z final -5.978924556613229413 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 7.4605375094245864886 z final -5.978924556613229413 5.978924556613229413 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 7.4605375094245864886 z final -5.978924556613229413 5.978924556613229413 xy final -9.291401020454385305e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 7.4605375094245864886 z final -5.978924556613229413 5.978924556613229413 xy final -9.291401020454385305e-06 xz final -0.52726859192295516543 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3328702106274015193 8.3328702106274015193 y final -7.4605375094245864886 7.4605375094245864886 z final -5.978924556613229413 5.978924556613229413 xy final -9.291401020454385305e-06 xz final -0.52726859192295516543 yz final -4.4570605887635492056e-06 remap Changing box ... triclinic box = (-8.3328702 -7.4586738 -5.9774309) to (8.3328702 7.4586738 5.9774309) with tilt (-9.2890799e-06 -0.52713687 -4.4559472e-06) triclinic box = (-8.3328702 -7.4605375 -5.9774309) to (8.3328702 7.4605375 5.9774309) with tilt (-9.2890799e-06 -0.52713687 -4.4559472e-06) triclinic box = (-8.3328702 -7.4605375 -5.9789246) to (8.3328702 7.4605375 5.9789246) with tilt (-9.2890799e-06 -0.52713687 -4.4559472e-06) triclinic box = (-8.3328702 -7.4605375 -5.9789246) to (8.3328702 7.4605375 5.9789246) with tilt (-9.291401e-06 -0.52713687 -4.4559472e-06) triclinic box = (-8.3328702 -7.4605375 -5.9789246) to (8.3328702 7.4605375 5.9789246) with tilt (-9.291401e-06 -0.52726859 -4.4559472e-06) triclinic box = (-8.3328702 -7.4605375 -5.9789246) to (8.3328702 7.4605375 5.9789246) with tilt (-9.291401e-06 -0.52726859 -4.4570606e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921699 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020194353 estimated relative force accuracy = 6.0814696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.017349853 -3.8240608 -5325.3978 -2925.7876 -3509.4476 0.40171559 -2991.4282 0.25343247 -88.184937 -5255.759 -2887.5279 -3463.5555 0.39646246 -2952.3101 0.2501184 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 7.4624012459995103796 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 7.4624012459995103796 z final -5.9804181675441832056 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 7.4624012459995103796 z final -5.9804181675441832056 5.9804181675441832056 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 7.4624012459995103796 z final -5.9804181675441832056 5.9804181675441832056 xy final -9.2937221298774310232e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 7.4624012459995103796 z final -5.9804181675441832056 5.9804181675441832056 xy final -9.2937221298774310232e-06 xz final -0.52740031028216638465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3349518669378248603 8.3349518669378248603 y final -7.4624012459995103796 7.4624012459995103796 z final -5.9804181675441832056 5.9804181675441832056 xy final -9.2937221298774310232e-06 xz final -0.52740031028216638465 yz final -4.4581740188381834916e-06 remap Changing box ... triclinic box = (-8.3349519 -7.4605375 -5.9789246) to (8.3349519 7.4605375 5.9789246) with tilt (-9.291401e-06 -0.52726859 -4.4570606e-06) triclinic box = (-8.3349519 -7.4624012 -5.9789246) to (8.3349519 7.4624012 5.9789246) with tilt (-9.291401e-06 -0.52726859 -4.4570606e-06) triclinic box = (-8.3349519 -7.4624012 -5.9804182) to (8.3349519 7.4624012 5.9804182) with tilt (-9.291401e-06 -0.52726859 -4.4570606e-06) triclinic box = (-8.3349519 -7.4624012 -5.9804182) to (8.3349519 7.4624012 5.9804182) with tilt (-9.2937221e-06 -0.52726859 -4.4570606e-06) triclinic box = (-8.3349519 -7.4624012 -5.9804182) to (8.3349519 7.4624012 5.9804182) with tilt (-9.2937221e-06 -0.52740031 -4.4570606e-06) triclinic box = (-8.3349519 -7.4624012 -5.9804182) to (8.3349519 7.4624012 5.9804182) with tilt (-9.2937221e-06 -0.52740031 -4.458174e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215766 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020208026 estimated relative force accuracy = 6.085587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.023140171 -3.8240329 -6076.3126 -3676.2993 -4260.0984 0.40180224 -2991.8678 0.25387514 -88.184295 -5996.8543 -3628.2253 -4204.3903 0.39654798 -2952.7439 0.25055529 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 7.464264982574436047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 7.464264982574436047 z final -5.9819117784751387745 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 7.464264982574436047 z final -5.9819117784751387745 5.9819117784751387745 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 7.464264982574436047 z final -5.9819117784751387745 5.9819117784751387745 xy final -9.2960432393004784356e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 7.464264982574436047 z final -5.9819117784751387745 5.9819117784751387745 xy final -9.2960432393004784356e-06 xz final -0.52753202864137782591 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3370335232482499777 8.3370335232482499777 y final -7.464264982574436047 7.464264982574436047 z final -5.9819117784751387745 5.9819117784751387745 xy final -9.2960432393004784356e-06 xz final -0.52753202864137782591 yz final -4.4592874489128194718e-06 remap Changing box ... triclinic box = (-8.3370335 -7.4624012 -5.9804182) to (8.3370335 7.4624012 5.9804182) with tilt (-9.2937221e-06 -0.52740031 -4.458174e-06) triclinic box = (-8.3370335 -7.464265 -5.9804182) to (8.3370335 7.464265 5.9804182) with tilt (-9.2937221e-06 -0.52740031 -4.458174e-06) triclinic box = (-8.3370335 -7.464265 -5.9819118) to (8.3370335 7.464265 5.9819118) with tilt (-9.2937221e-06 -0.52740031 -4.458174e-06) triclinic box = (-8.3370335 -7.464265 -5.9819118) to (8.3370335 7.464265 5.9819118) with tilt (-9.2960432e-06 -0.52740031 -4.458174e-06) triclinic box = (-8.3370335 -7.464265 -5.9819118) to (8.3370335 7.464265 5.9819118) with tilt (-9.2960432e-06 -0.52753203 -4.458174e-06) triclinic box = (-8.3370335 -7.464265 -5.9819118) to (8.3370335 7.464265 5.9819118) with tilt (-9.2960432e-06 -0.52753203 -4.4592874e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28841743 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027807891 estimated relative force accuracy = 8.3742637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.028961494 -3.8240006 -6826.9425 -4425.9014 -5010.315 0.40222288 -2992.4828 0.2551914 -88.18355 -6737.6684 -4368.025 -4944.7964 0.39696312 -2953.3509 0.25185433 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 7.4661287191493617144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 7.4661287191493617144 z final -5.9834053894060943435 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 7.4661287191493617144 z final -5.9834053894060943435 5.9834053894060943435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 7.4661287191493617144 z final -5.9834053894060943435 5.9834053894060943435 xy final -9.2983643487235241538e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 7.4661287191493617144 z final -5.9834053894060943435 5.9834053894060943435 xy final -9.2983643487235241538e-06 xz final -0.52766374700058915614 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.339115179558675095 8.339115179558675095 y final -7.4661287191493617144 7.4661287191493617144 z final -5.9834053894060943435 5.9834053894060943435 xy final -9.2983643487235241538e-06 xz final -0.52766374700058915614 yz final -4.4604008789874546048e-06 remap Changing box ... triclinic box = (-8.3391152 -7.464265 -5.9819118) to (8.3391152 7.464265 5.9819118) with tilt (-9.2960432e-06 -0.52753203 -4.4592874e-06) triclinic box = (-8.3391152 -7.4661287 -5.9819118) to (8.3391152 7.4661287 5.9819118) with tilt (-9.2960432e-06 -0.52753203 -4.4592874e-06) triclinic box = (-8.3391152 -7.4661287 -5.9834054) to (8.3391152 7.4661287 5.9834054) with tilt (-9.2960432e-06 -0.52753203 -4.4592874e-06) triclinic box = (-8.3391152 -7.4661287 -5.9834054) to (8.3391152 7.4661287 5.9834054) with tilt (-9.2983643e-06 -0.52753203 -4.4592874e-06) triclinic box = (-8.3391152 -7.4661287 -5.9834054) to (8.3391152 7.4661287 5.9834054) with tilt (-9.2983643e-06 -0.52766375 -4.4592874e-06) triclinic box = (-8.3391152 -7.4661287 -5.9834054) to (8.3391152 7.4661287 5.9834054) with tilt (-9.2983643e-06 -0.52766375 -4.4604009e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213319 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020235395 estimated relative force accuracy = 6.0938291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.034719871 -3.823955 -7573.2971 -5173.1751 -5757.6924 0.4007714 -2990.8659 0.25278545 -88.182498 -7474.2631 -5105.5269 -5682.4006 0.39553062 -2951.7551 0.24947985 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 7.4679924557242856054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 7.4679924557242856054 z final -5.9848990003370490243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 7.4679924557242856054 z final -5.9848990003370490243 5.9848990003370490243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 7.4679924557242856054 z final -5.9848990003370490243 5.9848990003370490243 xy final -9.3006854581465698721e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 7.4679924557242856054 z final -5.9848990003370490243 5.9848990003370490243 xy final -9.3006854581465698721e-06 xz final -0.52779546535980048638 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3411968358690966596 8.3411968358690966596 y final -7.4679924557242856054 7.4679924557242856054 z final -5.9848990003370490243 5.9848990003370490243 xy final -9.3006854581465698721e-06 xz final -0.52779546535980048638 yz final -4.4615143090620888909e-06 remap Changing box ... triclinic box = (-8.3411968 -7.4661287 -5.9834054) to (8.3411968 7.4661287 5.9834054) with tilt (-9.2983643e-06 -0.52766375 -4.4604009e-06) triclinic box = (-8.3411968 -7.4679925 -5.9834054) to (8.3411968 7.4679925 5.9834054) with tilt (-9.2983643e-06 -0.52766375 -4.4604009e-06) triclinic box = (-8.3411968 -7.4679925 -5.984899) to (8.3411968 7.4679925 5.984899) with tilt (-9.2983643e-06 -0.52766375 -4.4604009e-06) triclinic box = (-8.3411968 -7.4679925 -5.984899) to (8.3411968 7.4679925 5.984899) with tilt (-9.3006855e-06 -0.52766375 -4.4604009e-06) triclinic box = (-8.3411968 -7.4679925 -5.984899) to (8.3411968 7.4679925 5.984899) with tilt (-9.3006855e-06 -0.52779547 -4.4604009e-06) triclinic box = (-8.3411968 -7.4679925 -5.984899) to (8.3411968 7.4679925 5.984899) with tilt (-9.3006855e-06 -0.52779547 -4.4615143e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212096 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020249092 estimated relative force accuracy = 6.0979539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.04051114 -3.8238935 -8318.384 -5917.25 -6503.6699 0.40189687 -2989.4118 0.25441705 -88.18108 -8209.6067 -5839.8717 -6418.6231 0.39664137 -2950.32 0.25109011 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 7.4698561922992112727 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 7.4698561922992112727 z final -5.9863926112680045932 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 7.4698561922992112727 z final -5.9863926112680045932 5.9863926112680045932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 7.4698561922992112727 z final -5.9863926112680045932 5.9863926112680045932 xy final -9.3030065675696172844e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 7.4698561922992112727 z final -5.9863926112680045932 5.9863926112680045932 xy final -9.3030065675696172844e-06 xz final -0.52792718371901181662 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.343278492179521777 8.343278492179521777 y final -7.4698561922992112727 7.4698561922992112727 z final -5.9863926112680045932 5.9863926112680045932 xy final -9.3030065675696172844e-06 xz final -0.52792718371901181662 yz final -4.462627739136724024e-06 remap Changing box ... triclinic box = (-8.3432785 -7.4679925 -5.984899) to (8.3432785 7.4679925 5.984899) with tilt (-9.3006855e-06 -0.52779547 -4.4615143e-06) triclinic box = (-8.3432785 -7.4698562 -5.984899) to (8.3432785 7.4698562 5.984899) with tilt (-9.3006855e-06 -0.52779547 -4.4615143e-06) triclinic box = (-8.3432785 -7.4698562 -5.9863926) to (8.3432785 7.4698562 5.9863926) with tilt (-9.3006855e-06 -0.52779547 -4.4615143e-06) triclinic box = (-8.3432785 -7.4698562 -5.9863926) to (8.3432785 7.4698562 5.9863926) with tilt (-9.3030066e-06 -0.52779547 -4.4615143e-06) triclinic box = (-8.3432785 -7.4698562 -5.9863926) to (8.3432785 7.4698562 5.9863926) with tilt (-9.3030066e-06 -0.52792718 -4.4615143e-06) triclinic box = (-8.3432785 -7.4698562 -5.9863926) to (8.3432785 7.4698562 5.9863926) with tilt (-9.3030066e-06 -0.52792718 -4.4626277e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210873 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020262797 estimated relative force accuracy = 6.1020811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.046303651 -3.8238455 -9066.2146 -6664.6187 -7251.239 0.40301619 -2989.8444 0.25551261 -88.179973 -8947.6581 -6577.4673 -7156.4165 0.39774606 -2950.747 0.25217134 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 7.4717199288741360519 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 7.4717199288741360519 z final -5.9878862221989601622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 7.4717199288741360519 z final -5.9878862221989601622 5.9878862221989601622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 7.4717199288741360519 z final -5.9878862221989601622 5.9878862221989601622 xy final -9.3053276769926646968e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 7.4717199288741360519 z final -5.9878862221989601622 5.9878862221989601622 xy final -9.3053276769926646968e-06 xz final -0.52805890207822314686 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3453601484899468943 8.3453601484899468943 y final -7.4717199288741360519 7.4717199288741360519 z final -5.9878862221989601622 5.9878862221989601622 xy final -9.3053276769926646968e-06 xz final -0.52805890207822314686 yz final -4.4637411692113591571e-06 remap Changing box ... triclinic box = (-8.3453601 -7.4698562 -5.9863926) to (8.3453601 7.4698562 5.9863926) with tilt (-9.3030066e-06 -0.52792718 -4.4626277e-06) triclinic box = (-8.3453601 -7.4717199 -5.9863926) to (8.3453601 7.4717199 5.9863926) with tilt (-9.3030066e-06 -0.52792718 -4.4626277e-06) triclinic box = (-8.3453601 -7.4717199 -5.9878862) to (8.3453601 7.4717199 5.9878862) with tilt (-9.3030066e-06 -0.52792718 -4.4626277e-06) triclinic box = (-8.3453601 -7.4717199 -5.9878862) to (8.3453601 7.4717199 5.9878862) with tilt (-9.3053277e-06 -0.52792718 -4.4626277e-06) triclinic box = (-8.3453601 -7.4717199 -5.9878862) to (8.3453601 7.4717199 5.9878862) with tilt (-9.3053277e-06 -0.5280589 -4.4626277e-06) triclinic box = (-8.3453601 -7.4717199 -5.9878862) to (8.3453601 7.4717199 5.9878862) with tilt (-9.3053277e-06 -0.5280589 -4.4637412e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920965 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002027651 estimated relative force accuracy = 6.1062108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.052092421 -3.8237916 -9812.4193 -7411.3597 -7997.043 0.40185952 -2990.4965 0.25395537 -88.178729 -9684.1049 -7314.4433 -7892.4678 0.39660451 -2951.3906 0.25063446 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 7.4735836654490608311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 7.4735836654490608311 z final -5.9893798331299139548 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 7.4735836654490608311 z final -5.9893798331299139548 5.9893798331299139548 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 7.4735836654490608311 z final -5.9893798331299139548 5.9893798331299139548 xy final -9.307648786415708721e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 7.4735836654490608311 z final -5.9893798331299139548 5.9893798331299139548 xy final -9.307648786415708721e-06 xz final -0.5281906204374344771 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3474418048003702353 8.3474418048003702353 y final -7.4735836654490608311 7.4735836654490608311 z final -5.9893798331299139548 5.9893798331299139548 xy final -9.307648786415708721e-06 xz final -0.5281906204374344771 yz final -4.4648545992859934431e-06 remap Changing box ... triclinic box = (-8.3474418 -7.4717199 -5.9878862) to (8.3474418 7.4717199 5.9878862) with tilt (-9.3053277e-06 -0.5280589 -4.4637412e-06) triclinic box = (-8.3474418 -7.4735837 -5.9878862) to (8.3474418 7.4735837 5.9878862) with tilt (-9.3053277e-06 -0.5280589 -4.4637412e-06) triclinic box = (-8.3474418 -7.4735837 -5.9893798) to (8.3474418 7.4735837 5.9893798) with tilt (-9.3053277e-06 -0.5280589 -4.4637412e-06) triclinic box = (-8.3474418 -7.4735837 -5.9893798) to (8.3474418 7.4735837 5.9893798) with tilt (-9.3076488e-06 -0.5280589 -4.4637412e-06) triclinic box = (-8.3474418 -7.4735837 -5.9893798) to (8.3474418 7.4735837 5.9893798) with tilt (-9.3076488e-06 -0.52819062 -4.4637412e-06) triclinic box = (-8.3474418 -7.4735837 -5.9893798) to (8.3474418 7.4735837 5.9893798) with tilt (-9.3076488e-06 -0.52819062 -4.4648546e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208427 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020290231 estimated relative force accuracy = 6.1103429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.05788478 -3.8237333 -10558.675 -8157.28 -8742.859 0.40122318 -2991.2203 0.25334052 -88.177385 -10420.602 -8050.6094 -8628.5309 0.39597649 -2952.1049 0.25002765 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 7.4754474020239856102 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 7.4754474020239856102 z final -5.9908734440608695238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 7.4754474020239856102 z final -5.9908734440608695238 5.9908734440608695238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 7.4754474020239856102 z final -5.9908734440608695238 5.9908734440608695238 xy final -9.3099698958387561333e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 7.4754474020239856102 z final -5.9908734440608695238 5.9908734440608695238 xy final -9.3099698958387561333e-06 xz final -0.52832233879664580734 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3495234611107935763 8.3495234611107935763 y final -7.4754474020239856102 7.4754474020239856102 z final -5.9908734440608695238 5.9908734440608695238 xy final -9.3099698958387561333e-06 xz final -0.52832233879664580734 yz final -4.4659680293606285762e-06 remap Changing box ... triclinic box = (-8.3495235 -7.4735837 -5.9893798) to (8.3495235 7.4735837 5.9893798) with tilt (-9.3076488e-06 -0.52819062 -4.4648546e-06) triclinic box = (-8.3495235 -7.4754474 -5.9893798) to (8.3495235 7.4754474 5.9893798) with tilt (-9.3076488e-06 -0.52819062 -4.4648546e-06) triclinic box = (-8.3495235 -7.4754474 -5.9908734) to (8.3495235 7.4754474 5.9908734) with tilt (-9.3076488e-06 -0.52819062 -4.4648546e-06) triclinic box = (-8.3495235 -7.4754474 -5.9908734) to (8.3495235 7.4754474 5.9908734) with tilt (-9.3099699e-06 -0.52819062 -4.4648546e-06) triclinic box = (-8.3495235 -7.4754474 -5.9908734) to (8.3495235 7.4754474 5.9908734) with tilt (-9.3099699e-06 -0.52832234 -4.4648546e-06) triclinic box = (-8.3495235 -7.4754474 -5.9908734) to (8.3495235 7.4754474 5.9908734) with tilt (-9.3099699e-06 -0.52832234 -4.465968e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207204 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020303961 estimated relative force accuracy = 6.1144775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.063682608 -3.8236691 -11303.413 -8902.3538 -9487.3617 0.40225082 -2991.6157 0.25404813 -88.175904 -11155.601 -8785.9401 -9363.298 0.39699069 -2952.4952 0.25072601 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 7.4773111385989095012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 7.4773111385989095012 z final -5.9923670549918242045 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 7.4773111385989095012 z final -5.9923670549918242045 5.9923670549918242045 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 7.4773111385989095012 z final -5.9923670549918242045 5.9923670549918242045 xy final -9.3122910052618018516e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 7.4773111385989095012 z final -5.9923670549918242045 5.9923670549918242045 xy final -9.3122910052618018516e-06 xz final -0.52845405715585702655 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3516051174212169173 8.3516051174212169173 y final -7.4773111385989095012 7.4773111385989095012 z final -5.9923670549918242045 5.9923670549918242045 xy final -9.3122910052618018516e-06 xz final -0.52845405715585702655 yz final -4.4670814594352628623e-06 remap Changing box ... triclinic box = (-8.3516051 -7.4754474 -5.9908734) to (8.3516051 7.4754474 5.9908734) with tilt (-9.3099699e-06 -0.52832234 -4.465968e-06) triclinic box = (-8.3516051 -7.4773111 -5.9908734) to (8.3516051 7.4773111 5.9908734) with tilt (-9.3099699e-06 -0.52832234 -4.465968e-06) triclinic box = (-8.3516051 -7.4773111 -5.9923671) to (8.3516051 7.4773111 5.9923671) with tilt (-9.3099699e-06 -0.52832234 -4.465968e-06) triclinic box = (-8.3516051 -7.4773111 -5.9923671) to (8.3516051 7.4773111 5.9923671) with tilt (-9.312291e-06 -0.52832234 -4.465968e-06) triclinic box = (-8.3516051 -7.4773111 -5.9923671) to (8.3516051 7.4773111 5.9923671) with tilt (-9.312291e-06 -0.52845406 -4.465968e-06) triclinic box = (-8.3516051 -7.4773111 -5.9923671) to (8.3516051 7.4773111 5.9923671) with tilt (-9.312291e-06 -0.52845406 -4.4670815e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205981 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020317698 estimated relative force accuracy = 6.1186145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.069473353 -3.8236009 -12047.249 -9646.855 -10231.357 0.40165032 -2991.3522 0.25438197 -88.174331 -11889.71 -9520.7057 -10097.564 0.39639805 -2952.2351 0.25105549 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 7.4791748751738351686 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 7.4791748751738351686 z final -5.9938606659227797735 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 7.4791748751738351686 z final -5.9938606659227797735 5.9938606659227797735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 7.4791748751738351686 z final -5.9938606659227797735 5.9938606659227797735 xy final -9.3146121146848475698e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 7.4791748751738351686 z final -5.9938606659227797735 5.9938606659227797735 xy final -9.3146121146848475698e-06 xz final -0.52858577551506846781 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3536867737316420346 8.3536867737316420346 y final -7.4791748751738351686 7.4791748751738351686 z final -5.9938606659227797735 5.9938606659227797735 xy final -9.3146121146848475698e-06 xz final -0.52858577551506846781 yz final -4.4681948895098979953e-06 remap Changing box ... triclinic box = (-8.3536868 -7.4773111 -5.9923671) to (8.3536868 7.4773111 5.9923671) with tilt (-9.312291e-06 -0.52845406 -4.4670815e-06) triclinic box = (-8.3536868 -7.4791749 -5.9923671) to (8.3536868 7.4791749 5.9923671) with tilt (-9.312291e-06 -0.52845406 -4.4670815e-06) triclinic box = (-8.3536868 -7.4791749 -5.9938607) to (8.3536868 7.4791749 5.9938607) with tilt (-9.312291e-06 -0.52845406 -4.4670815e-06) triclinic box = (-8.3536868 -7.4791749 -5.9938607) to (8.3536868 7.4791749 5.9938607) with tilt (-9.3146121e-06 -0.52845406 -4.4670815e-06) triclinic box = (-8.3536868 -7.4791749 -5.9938607) to (8.3536868 7.4791749 5.9938607) with tilt (-9.3146121e-06 -0.52858578 -4.4670815e-06) triclinic box = (-8.3536868 -7.4791749 -5.9938607) to (8.3536868 7.4791749 5.9938607) with tilt (-9.3146121e-06 -0.52858578 -4.4681949e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204758 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020331444 estimated relative force accuracy = 6.122754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.07526754 -3.8235297 -12791.461 -10390.589 -10975.237 0.40270495 -2991.9048 0.25415018 -88.17269 -12624.191 -10254.714 -10831.716 0.39743889 -2952.7804 0.25082672 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 7.481038611748760836 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 7.481038611748760836 z final -5.9953542768537353425 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 7.481038611748760836 z final -5.9953542768537353425 5.9953542768537353425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 7.481038611748760836 z final -5.9953542768537353425 5.9953542768537353425 xy final -9.3169332241078949822e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 7.481038611748760836 z final -5.9953542768537353425 5.9953542768537353425 xy final -9.3169332241078949822e-06 xz final -0.52871749387427979805 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3557684300420671519 8.3557684300420671519 y final -7.481038611748760836 7.481038611748760836 z final -5.9953542768537353425 5.9953542768537353425 xy final -9.3169332241078949822e-06 xz final -0.52871749387427979805 yz final -4.4693083195845339755e-06 remap Changing box ... triclinic box = (-8.3557684 -7.4791749 -5.9938607) to (8.3557684 7.4791749 5.9938607) with tilt (-9.3146121e-06 -0.52858578 -4.4681949e-06) triclinic box = (-8.3557684 -7.4810386 -5.9938607) to (8.3557684 7.4810386 5.9938607) with tilt (-9.3146121e-06 -0.52858578 -4.4681949e-06) triclinic box = (-8.3557684 -7.4810386 -5.9953543) to (8.3557684 7.4810386 5.9953543) with tilt (-9.3146121e-06 -0.52858578 -4.4681949e-06) triclinic box = (-8.3557684 -7.4810386 -5.9953543) to (8.3557684 7.4810386 5.9953543) with tilt (-9.3169332e-06 -0.52858578 -4.4681949e-06) triclinic box = (-8.3557684 -7.4810386 -5.9953543) to (8.3557684 7.4810386 5.9953543) with tilt (-9.3169332e-06 -0.52871749 -4.4681949e-06) triclinic box = (-8.3557684 -7.4810386 -5.9953543) to (8.3557684 7.4810386 5.9953543) with tilt (-9.3169332e-06 -0.52871749 -4.4693083e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203535 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020345198 estimated relative force accuracy = 6.126896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.081065832 -3.8234348 -13530.256 -11132.761 -11712.337 0.40190781 -2994.6894 0.25526548 -88.170502 -13353.325 -10987.181 -11559.177 0.39665217 -2955.5286 0.25192744 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 7.4829023483236847269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 7.4829023483236847269 z final -5.9968478877846891351 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 7.4829023483236847269 z final -5.9968478877846891351 5.9968478877846891351 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 7.4829023483236847269 z final -5.9968478877846891351 5.9968478877846891351 xy final -9.3192543335309407004e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 7.4829023483236847269 z final -5.9968478877846891351 5.9968478877846891351 xy final -9.3192543335309407004e-06 xz final -0.52884921223349112829 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3578500863524887166 8.3578500863524887166 y final -7.4829023483236847269 7.4829023483236847269 z final -5.9968478877846891351 5.9968478877846891351 xy final -9.3192543335309407004e-06 xz final -0.52884921223349112829 yz final -4.4704217496591682615e-06 remap Changing box ... triclinic box = (-8.3578501 -7.4810386 -5.9953543) to (8.3578501 7.4810386 5.9953543) with tilt (-9.3169332e-06 -0.52871749 -4.4693083e-06) triclinic box = (-8.3578501 -7.4829023 -5.9953543) to (8.3578501 7.4829023 5.9953543) with tilt (-9.3169332e-06 -0.52871749 -4.4693083e-06) triclinic box = (-8.3578501 -7.4829023 -5.9968479) to (8.3578501 7.4829023 5.9968479) with tilt (-9.3169332e-06 -0.52871749 -4.4693083e-06) triclinic box = (-8.3578501 -7.4829023 -5.9968479) to (8.3578501 7.4829023 5.9968479) with tilt (-9.3192543e-06 -0.52871749 -4.4693083e-06) triclinic box = (-8.3578501 -7.4829023 -5.9968479) to (8.3578501 7.4829023 5.9968479) with tilt (-9.3192543e-06 -0.52884921 -4.4693083e-06) triclinic box = (-8.3578501 -7.4829023 -5.9968479) to (8.3578501 7.4829023 5.9968479) with tilt (-9.3192543e-06 -0.52884921 -4.4704217e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202313 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002035896 estimated relative force accuracy = 6.1310404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.086860581 -3.8233537 -14273.006 -11875.015 -12454.752 0.40258051 -2995.2429 0.25394433 -88.168631 -14086.361 -11719.729 -12291.884 0.39731607 -2956.0749 0.25062357 Loop time of 4.7e-07 on 1 procs for 0 steps with 216 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 7.4847660848986103943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 7.4847660848986103943 z final -5.998341498715644704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 7.4847660848986103943 z final -5.998341498715644704 5.998341498715644704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 7.4847660848986103943 z final -5.998341498715644704 5.998341498715644704 xy final -9.3215754429539881128e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 7.4847660848986103943 z final -5.998341498715644704 5.998341498715644704 xy final -9.3215754429539881128e-06 xz final -0.52898093059270245853 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3599317426629138339 8.3599317426629138339 y final -7.4847660848986103943 7.4847660848986103943 z final -5.998341498715644704 5.998341498715644704 xy final -9.3215754429539881128e-06 xz final -0.52898093059270245853 yz final -4.4715351797338033946e-06 remap Changing box ... triclinic box = (-8.3599317 -7.4829023 -5.9968479) to (8.3599317 7.4829023 5.9968479) with tilt (-9.3192543e-06 -0.52884921 -4.4704217e-06) triclinic box = (-8.3599317 -7.4847661 -5.9968479) to (8.3599317 7.4847661 5.9968479) with tilt (-9.3192543e-06 -0.52884921 -4.4704217e-06) triclinic box = (-8.3599317 -7.4847661 -5.9983415) to (8.3599317 7.4847661 5.9983415) with tilt (-9.3192543e-06 -0.52884921 -4.4704217e-06) triclinic box = (-8.3599317 -7.4847661 -5.9983415) to (8.3599317 7.4847661 5.9983415) with tilt (-9.3215754e-06 -0.52884921 -4.4704217e-06) triclinic box = (-8.3599317 -7.4847661 -5.9983415) to (8.3599317 7.4847661 5.9983415) with tilt (-9.3215754e-06 -0.52898093 -4.4704217e-06) triclinic box = (-8.3599317 -7.4847661 -5.9983415) to (8.3599317 7.4847661 5.9983415) with tilt (-9.3215754e-06 -0.52898093 -4.4715352e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920109 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002037273 estimated relative force accuracy = 6.1351873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.092656518 -3.8232673 -15014.926 -12616.557 -13196.263 0.40228303 -2995.9199 0.25436366 -88.166639 -14818.58 -12451.574 -13023.699 0.39702248 -2956.743 0.25103741 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 7.4866298214735360617 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 7.4866298214735360617 z final -5.999835109646600273 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 7.4866298214735360617 z final -5.999835109646600273 5.999835109646600273 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 7.4866298214735360617 z final -5.999835109646600273 5.999835109646600273 xy final -9.323896552377033831e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 7.4866298214735360617 z final -5.999835109646600273 5.999835109646600273 xy final -9.323896552377033831e-06 xz final -0.52911264895191378876 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3620133989733389512 8.3620133989733389512 y final -7.4866298214735360617 7.4866298214735360617 z final -5.999835109646600273 5.999835109646600273 xy final -9.323896552377033831e-06 xz final -0.52911264895191378876 yz final -4.4726486098084385277e-06 remap Changing box ... triclinic box = (-8.3620134 -7.4847661 -5.9983415) to (8.3620134 7.4847661 5.9983415) with tilt (-9.3215754e-06 -0.52898093 -4.4715352e-06) triclinic box = (-8.3620134 -7.4866298 -5.9983415) to (8.3620134 7.4866298 5.9983415) with tilt (-9.3215754e-06 -0.52898093 -4.4715352e-06) triclinic box = (-8.3620134 -7.4866298 -5.9998351) to (8.3620134 7.4866298 5.9998351) with tilt (-9.3215754e-06 -0.52898093 -4.4715352e-06) triclinic box = (-8.3620134 -7.4866298 -5.9998351) to (8.3620134 7.4866298 5.9998351) with tilt (-9.3238966e-06 -0.52898093 -4.4715352e-06) triclinic box = (-8.3620134 -7.4866298 -5.9998351) to (8.3620134 7.4866298 5.9998351) with tilt (-9.3238966e-06 -0.52911265 -4.4715352e-06) triclinic box = (-8.3620134 -7.4866298 -5.9998351) to (8.3620134 7.4866298 5.9998351) with tilt (-9.3238966e-06 -0.52911265 -4.4726486e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199867 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020386509 estimated relative force accuracy = 6.1393366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.098452264 -3.8231766 -15756.21 -13357.334 -13937.243 0.40203841 -2996.4212 0.25383177 -88.164548 -15550.17 -13182.663 -13754.989 0.39678106 -2957.2378 0.25051248 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 7.4884935580484599527 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 7.4884935580484599527 z final -6.0013287205775549538 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 7.4884935580484599527 z final -6.0013287205775549538 6.0013287205775549538 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 7.4884935580484599527 z final -6.0013287205775549538 6.0013287205775549538 xy final -9.3262176618000795493e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 7.4884935580484599527 z final -6.0013287205775549538 6.0013287205775549538 xy final -9.3262176618000795493e-06 xz final -0.529244367311125119 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3640950552837622922 8.3640950552837622922 y final -7.4884935580484599527 7.4884935580484599527 z final -6.0013287205775549538 6.0013287205775549538 xy final -9.3262176618000795493e-06 xz final -0.529244367311125119 yz final -4.4737620398830728137e-06 remap Changing box ... triclinic box = (-8.3640951 -7.4866298 -5.9998351) to (8.3640951 7.4866298 5.9998351) with tilt (-9.3238966e-06 -0.52911265 -4.4726486e-06) triclinic box = (-8.3640951 -7.4884936 -5.9998351) to (8.3640951 7.4884936 5.9998351) with tilt (-9.3238966e-06 -0.52911265 -4.4726486e-06) triclinic box = (-8.3640951 -7.4884936 -6.0013287) to (8.3640951 7.4884936 6.0013287) with tilt (-9.3238966e-06 -0.52911265 -4.4726486e-06) triclinic box = (-8.3640951 -7.4884936 -6.0013287) to (8.3640951 7.4884936 6.0013287) with tilt (-9.3262177e-06 -0.52911265 -4.4726486e-06) triclinic box = (-8.3640951 -7.4884936 -6.0013287) to (8.3640951 7.4884936 6.0013287) with tilt (-9.3262177e-06 -0.52924437 -4.4726486e-06) triclinic box = (-8.3640951 -7.4884936 -6.0013287) to (8.3640951 7.4884936 6.0013287) with tilt (-9.3262177e-06 -0.52924437 -4.473762e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198645 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020400295 estimated relative force accuracy = 6.1434884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.10424827 -3.8230808 -16496.746 -14097.287 -14677.415 0.40389788 -2997.0215 0.25424574 -88.162337 -16281.023 -13912.941 -14485.483 0.39861622 -2957.8303 0.25092104 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 7.49035729462338562 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 7.49035729462338562 z final -6.0028223315085105227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 7.49035729462338562 z final -6.0028223315085105227 6.0028223315085105227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 7.49035729462338562 z final -6.0028223315085105227 6.0028223315085105227 xy final -9.3285387712231269616e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 7.49035729462338562 z final -6.0028223315085105227 6.0028223315085105227 xy final -9.3285387712231269616e-06 xz final -0.52937608567033644924 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3661767115941874096 8.3661767115941874096 y final -7.49035729462338562 7.49035729462338562 z final -6.0028223315085105227 6.0028223315085105227 xy final -9.3285387712231269616e-06 xz final -0.52937608567033644924 yz final -4.4748754699577079468e-06 remap Changing box ... triclinic box = (-8.3661767 -7.4884936 -6.0013287) to (8.3661767 7.4884936 6.0013287) with tilt (-9.3262177e-06 -0.52924437 -4.473762e-06) triclinic box = (-8.3661767 -7.4903573 -6.0013287) to (8.3661767 7.4903573 6.0013287) with tilt (-9.3262177e-06 -0.52924437 -4.473762e-06) triclinic box = (-8.3661767 -7.4903573 -6.0028223) to (8.3661767 7.4903573 6.0028223) with tilt (-9.3262177e-06 -0.52924437 -4.473762e-06) triclinic box = (-8.3661767 -7.4903573 -6.0028223) to (8.3661767 7.4903573 6.0028223) with tilt (-9.3285388e-06 -0.52924437 -4.473762e-06) triclinic box = (-8.3661767 -7.4903573 -6.0028223) to (8.3661767 7.4903573 6.0028223) with tilt (-9.3285388e-06 -0.52937609 -4.473762e-06) triclinic box = (-8.3661767 -7.4903573 -6.0028223) to (8.3661767 7.4903573 6.0028223) with tilt (-9.3285388e-06 -0.52937609 -4.4748755e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197422 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002041409 estimated relative force accuracy = 6.1476426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.11004898 -3.8229786 -17235.489 -14836.656 -15416.145 0.40286882 -2997.0442 0.25464936 -88.159981 -17010.105 -14642.641 -15214.552 0.39760061 -2957.8527 0.25131938 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 7.492221031198309511 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 7.492221031198309511 z final -6.0043159424394652035 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 7.492221031198309511 z final -6.0043159424394652035 6.0043159424394652035 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 7.492221031198309511 z final -6.0043159424394652035 6.0043159424394652035 xy final -9.3308598806461709858e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 7.492221031198309511 z final -6.0043159424394652035 6.0043159424394652035 xy final -9.3308598806461709858e-06 xz final -0.52950780402954777948 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3682583679046089742 8.3682583679046089742 y final -7.492221031198309511 7.492221031198309511 z final -6.0043159424394652035 6.0043159424394652035 xy final -9.3308598806461709858e-06 xz final -0.52950780402954777948 yz final -4.4759889000323422329e-06 remap Changing box ... triclinic box = (-8.3682584 -7.4903573 -6.0028223) to (8.3682584 7.4903573 6.0028223) with tilt (-9.3285388e-06 -0.52937609 -4.4748755e-06) triclinic box = (-8.3682584 -7.492221 -6.0028223) to (8.3682584 7.492221 6.0028223) with tilt (-9.3285388e-06 -0.52937609 -4.4748755e-06) triclinic box = (-8.3682584 -7.492221 -6.0043159) to (8.3682584 7.492221 6.0043159) with tilt (-9.3285388e-06 -0.52937609 -4.4748755e-06) triclinic box = (-8.3682584 -7.492221 -6.0043159) to (8.3682584 7.492221 6.0043159) with tilt (-9.3308599e-06 -0.52937609 -4.4748755e-06) triclinic box = (-8.3682584 -7.492221 -6.0043159) to (8.3682584 7.492221 6.0043159) with tilt (-9.3308599e-06 -0.5295078 -4.4748755e-06) triclinic box = (-8.3682584 -7.492221 -6.0043159) to (8.3682584 7.492221 6.0043159) with tilt (-9.3308599e-06 -0.5295078 -4.4759889e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291962 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020427893 estimated relative force accuracy = 6.1517993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0.11584575 -3.82287 -17973.356 -15574.722 -16154.121 0.40336412 -2996.8708 0.25449369 -88.157478 -17738.323 -15371.055 -15942.878 0.39808943 -2957.6815 0.25116574 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 154.33444950783606942 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 $(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 -8.3224619290752812617 8.3224619290752812617 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 -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 $(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 -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 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 -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 $(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 -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 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 -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final -9.2797954733391550196e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final -9.2797954733391550196e-06 xz final -0.52661000012689851424 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3224619290752812617 8.3224619290752812617 y final -7.4512188265499617046 7.4512188265499617046 z final -5.9714565019584533445 5.9714565019584533445 xy final -9.2797954733391550196e-06 xz final -0.52661000012689851424 yz final -4.4514934383903752342e-06 remap Changing box ... triclinic box = (-8.3224619 -7.492221 -6.0043159) to (8.3224619 7.492221 6.0043159) with tilt (-9.3308599e-06 -0.5295078 -4.4759889e-06) triclinic box = (-8.3224619 -7.4512188 -6.0043159) to (8.3224619 7.4512188 6.0043159) with tilt (-9.3308599e-06 -0.5295078 -4.4759889e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.3308599e-06 -0.5295078 -4.4759889e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.5295078 -4.4759889e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.52661 -4.4759889e-06) triclinic box = (-8.3224619 -7.4512188 -5.9714565) to (8.3224619 7.4512188 5.9714565) with tilt (-9.2797955e-06 -0.52661 -4.4514934e-06) # 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) = 0.29223108 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020126114 estimated relative force accuracy = 6.0609194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2831 0 -3.8241304 -1560.5926 837.18553 254.26889 0.40002921 -2989.6266 0.25355555 -88.186544 -1540.1851 826.23788 250.94388 0.39479813 -2950.532 0.25023987 2853 0 -3.8241784 -254.00276 216.57428 31.824953 0.11063695 -491.91587 0.04633738 -88.18765 -250.68124 213.7422 31.408786 0.10919018 -485.48322 0.045731438 Loop time of 0.215879 on 1 procs for 22 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1865435836634 -88.1876497973181 -88.1876497973181 Force two-norm initial, final = 193.17333 32.339001 Force max component initial, final = 177.49545 29.057928 Final line search alpha, max atom move = 1.6803719e-09 4.8828125e-08 Iterations, force evaluations = 22 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080014 | 0.080014 | 0.080014 | 0.0 | 37.06 Bond | 0.0037321 | 0.0037321 | 0.0037321 | 0.0 | 1.73 Kspace | 0.046705 | 0.046705 | 0.046705 | 0.0 | 21.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087747 | 0.00087747 | 0.00087747 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9585e-05 | 3.9585e-05 | 3.9585e-05 | 0.0 | 0.02 Other | | 0.08451 | | | 39.15 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224975 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020094687 estimated relative force accuracy = 6.0514552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2853 0.050382251 -3.8241784 -256.70411 210.07747 27.406099 0.11063421 -489.0942 0.046333036 -88.18765 -253.34726 207.33035 27.047717 0.10918748 -482.69844 0.045727151 3000 0.0016335646 -3.8242124 -2123.3913 -558.9525 -965.22779 0.22609789 -1934.7152 0.13119817 -88.188434 -2095.6243 -551.64322 -952.60577 0.22314126 -1909.4155 0.12948252 3153 0.00080138318 -3.8242258 -2284.5602 -695.08936 -892.84257 0.22597335 -2322.1216 0.12989556 -88.188744 -2254.6856 -685.99986 -881.16711 0.22301836 -2291.7558 0.12819695 Loop time of 0.911626 on 1 procs for 300 steps with 216 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 = -88.1876497776578 -88.1887426474031 -88.1887436552164 Force two-norm initial, final = 15.210984 0.2291704 Force max component initial, final = 1.1618423 0.018480335 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 300 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 61.12 Bond | 0.023738 | 0.023738 | 0.023738 | 0.0 | 2.60 Kspace | 0.3227 | 0.3227 | 0.3227 | 0.0 | 35.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061781 | 0.0061781 | 0.0061781 | 0.0 | 0.68 Output | 2.4516e-05 | 2.4516e-05 | 2.4516e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001808 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 12 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3166237528636948184 variable xhi_orig string $(xhi) variable xhi_orig string 8.3166237528636948184 variable ylo_orig string $(ylo) variable ylo_orig string -7.4545850850690857925 variable yhi_orig string $(yhi) variable yhi_orig string 7.4545850850690857925 variable zlo_orig string $(zlo) variable zlo_orig string -5.9720697332824626002 variable zhi_orig string $(zhi) variable zhi_orig string 5.9720697332824626002 variable xy_orig string $(xy) variable xy_orig string -5.29230617068134342e-06 variable xz_orig string $(xz) variable xz_orig string -0.55784524005445834671 variable yz_orig string $(yz) variable yz_orig string -2.2233987341225479104e-06 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 -8.275040634099376291 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 7.4173121596437399106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 7.4173121596437399106 z final -5.942209384616050194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 7.4173121596437399106 z final -5.942209384616050194 5.942209384616050194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 7.4173121596437399106 z final -5.942209384616050194 5.942209384616050194 xy final -5.2658446398279368892e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 7.4173121596437399106 z final -5.942209384616050194 5.942209384616050194 xy final -5.2658446398279368892e-06 xz final -0.55505601385418601446 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.275040634099376291 8.275040634099376291 y final -7.4173121596437399106 7.4173121596437399106 z final -5.942209384616050194 5.942209384616050194 xy final -5.2658446398279368892e-06 xz final -0.55505601385418601446 yz final -2.2122817404519350841e-06 remap Changing box ... triclinic box = (-8.2750406 -7.4545851 -5.9720697) to (8.2750406 7.4545851 5.9720697) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.2750406 -7.4173122 -5.9720697) to (8.2750406 7.4173122 5.9720697) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.2750406 -7.4173122 -5.9422094) to (8.2750406 7.4173122 5.9422094) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.2750406 -7.4173122 -5.9422094) to (8.2750406 7.4173122 5.9422094) with tilt (-5.2658446e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.2750406 -7.4173122 -5.9422094) to (8.2750406 7.4173122 5.9422094) with tilt (-5.2658446e-06 -0.55505601 -2.2233987e-06) triclinic box = (-8.2750406 -7.4173122 -5.9422094) to (8.2750406 7.4173122 5.9422094) with tilt (-5.2658446e-06 -0.55505601 -2.2122817e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29249442 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019824372 estimated relative force accuracy = 5.9700507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.1156158 -3.8234503 12952.334 14545.232 14344.357 0.22302311 -2322.5417 0.12966891 -88.17086 12782.96 14355.028 14156.779 0.2201067 -2292.1705 0.12797326 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92808 ave 92808 max 92808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92808 Ave neighs/atom = 429.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13764.922421143064639 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 -8.2771197900375916845 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 7.4191758059150076932 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 7.4191758059150076932 z final -5.9437024020493707255 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 7.4191758059150076932 z final -5.9437024020493707255 5.9437024020493707255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 7.4191758059150076932 z final -5.9437024020493707255 5.9437024020493707255 xy final -5.2671677163706069193e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 7.4191758059150076932 z final -5.9437024020493707255 5.9437024020493707255 xy final -5.2671677163706069193e-06 xz final -0.55519547516419964772 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2771197900375916845 8.2771197900375916845 y final -7.4191758059150076932 7.4191758059150076932 z final -5.9437024020493707255 5.9437024020493707255 xy final -5.2671677163706069193e-06 xz final -0.55519547516419964772 yz final -2.212837590135465556e-06 remap Changing box ... triclinic box = (-8.2771198 -7.4173122 -5.9422094) to (8.2771198 7.4173122 5.9422094) with tilt (-5.2658446e-06 -0.55505601 -2.2122817e-06) triclinic box = (-8.2771198 -7.4191758 -5.9422094) to (8.2771198 7.4191758 5.9422094) with tilt (-5.2658446e-06 -0.55505601 -2.2122817e-06) triclinic box = (-8.2771198 -7.4191758 -5.9437024) to (8.2771198 7.4191758 5.9437024) with tilt (-5.2658446e-06 -0.55505601 -2.2122817e-06) triclinic box = (-8.2771198 -7.4191758 -5.9437024) to (8.2771198 7.4191758 5.9437024) with tilt (-5.2671677e-06 -0.55505601 -2.2122817e-06) triclinic box = (-8.2771198 -7.4191758 -5.9437024) to (8.2771198 7.4191758 5.9437024) with tilt (-5.2671677e-06 -0.55519548 -2.2122817e-06) triclinic box = (-8.2771198 -7.4191758 -5.9437024) to (8.2771198 7.4191758 5.9437024) with tilt (-5.2671677e-06 -0.55519548 -2.2128376e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29248218 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001983781 estimated relative force accuracy = 5.9740977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.10984101 -3.8235321 12183.93 13777.748 13575.491 0.22606456 -2321.7774 0.1304927 -88.172747 12024.604 13597.58 13397.968 0.22310837 -2291.4161 0.12878628 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92808 ave 92808 max 92808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92808 Ave neighs/atom = 429.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13006.717381622836911 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 -8.2791989459758088543 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 7.4210394521862754758 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 7.4210394521862754758 z final -5.9451954194826921452 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 7.4210394521862754758 z final -5.9451954194826921452 5.9451954194826921452 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 7.4210394521862754758 z final -5.9451954194826921452 5.9451954194826921452 xy final -5.2684907929132777964e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 7.4210394521862754758 z final -5.9451954194826921452 5.9451954194826921452 xy final -5.2684907929132777964e-06 xz final -0.55533493647421328099 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2791989459758088543 8.2791989459758088543 y final -7.4210394521862754758 7.4210394521862754758 z final -5.9451954194826921452 5.9451954194826921452 xy final -5.2684907929132777964e-06 xz final -0.55533493647421328099 yz final -2.2133934398189964514e-06 remap Changing box ... triclinic box = (-8.2791989 -7.4191758 -5.9437024) to (8.2791989 7.4191758 5.9437024) with tilt (-5.2671677e-06 -0.55519548 -2.2128376e-06) triclinic box = (-8.2791989 -7.4210395 -5.9437024) to (8.2791989 7.4210395 5.9437024) with tilt (-5.2671677e-06 -0.55519548 -2.2128376e-06) triclinic box = (-8.2791989 -7.4210395 -5.9451954) to (8.2791989 7.4210395 5.9451954) with tilt (-5.2671677e-06 -0.55519548 -2.2128376e-06) triclinic box = (-8.2791989 -7.4210395 -5.9451954) to (8.2791989 7.4210395 5.9451954) with tilt (-5.2684908e-06 -0.55519548 -2.2128376e-06) triclinic box = (-8.2791989 -7.4210395 -5.9451954) to (8.2791989 7.4210395 5.9451954) with tilt (-5.2684908e-06 -0.55533494 -2.2128376e-06) triclinic box = (-8.2791989 -7.4210395 -5.9451954) to (8.2791989 7.4210395 5.9451954) with tilt (-5.2684908e-06 -0.55533494 -2.2133934e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29246994 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019851257 estimated relative force accuracy = 5.9781471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.10405875 -3.8236091 11417.108 13009.098 12808.587 0.22424409 -2321.6492 0.1282931 -88.17452 11267.809 12838.982 12641.092 0.22131171 -2291.2896 0.12661544 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12249.29440744472231 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 -8.2812781019140242478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 7.4229030984575423702 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 7.4229030984575423702 z final -5.9466884369160126766 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 7.4229030984575423702 z final -5.9466884369160126766 5.9466884369160126766 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 7.4229030984575423702 z final -5.9466884369160126766 5.9466884369160126766 xy final -5.2698138694559478265e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 7.4229030984575423702 z final -5.9466884369160126766 5.9466884369160126766 xy final -5.2698138694559478265e-06 xz final -0.55547439778422691425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2812781019140242478 8.2812781019140242478 y final -7.4229030984575423702 7.4229030984575423702 z final -5.9466884369160126766 5.9466884369160126766 xy final -5.2698138694559478265e-06 xz final -0.55547439778422691425 yz final -2.2139492895025273468e-06 remap Changing box ... triclinic box = (-8.2812781 -7.4210395 -5.9451954) to (8.2812781 7.4210395 5.9451954) with tilt (-5.2684908e-06 -0.55533494 -2.2133934e-06) triclinic box = (-8.2812781 -7.4229031 -5.9451954) to (8.2812781 7.4229031 5.9451954) with tilt (-5.2684908e-06 -0.55533494 -2.2133934e-06) triclinic box = (-8.2812781 -7.4229031 -5.9466884) to (8.2812781 7.4229031 5.9466884) with tilt (-5.2684908e-06 -0.55533494 -2.2133934e-06) triclinic box = (-8.2812781 -7.4229031 -5.9466884) to (8.2812781 7.4229031 5.9466884) with tilt (-5.2698139e-06 -0.55533494 -2.2133934e-06) triclinic box = (-8.2812781 -7.4229031 -5.9466884) to (8.2812781 7.4229031 5.9466884) with tilt (-5.2698139e-06 -0.5554744 -2.2133934e-06) triclinic box = (-8.2812781 -7.4229031 -5.9466884) to (8.2812781 7.4229031 5.9466884) with tilt (-5.2698139e-06 -0.5554744 -2.2139493e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2924577 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019864712 estimated relative force accuracy = 5.982199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.098281349 -3.8236855 10649.184 12240.943 12040.665 0.22507696 -2321.6538 0.12977802 -88.176283 10509.927 12080.872 11883.212 0.22213369 -2291.2942 0.12808095 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11491.336991098816725 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 -8.2833572578522396412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 7.4247667447288092646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 7.4247667447288092646 z final -5.94818145434933232 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 7.4247667447288092646 z final -5.94818145434933232 5.94818145434933232 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 7.4247667447288092646 z final -5.94818145434933232 5.94818145434933232 xy final -5.2711369459986178566e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 7.4247667447288092646 z final -5.94818145434933232 5.94818145434933232 xy final -5.2711369459986178566e-06 xz final -0.55561385909424054752 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2833572578522396412 8.2833572578522396412 y final -7.4247667447288092646 7.4247667447288092646 z final -5.94818145434933232 5.94818145434933232 xy final -5.2711369459986178566e-06 xz final -0.55561385909424054752 yz final -2.2145051391860578188e-06 remap Changing box ... triclinic box = (-8.2833573 -7.4229031 -5.9466884) to (8.2833573 7.4229031 5.9466884) with tilt (-5.2698139e-06 -0.5554744 -2.2139493e-06) triclinic box = (-8.2833573 -7.4247667 -5.9466884) to (8.2833573 7.4247667 5.9466884) with tilt (-5.2698139e-06 -0.5554744 -2.2139493e-06) triclinic box = (-8.2833573 -7.4247667 -5.9481815) to (8.2833573 7.4247667 5.9481815) with tilt (-5.2698139e-06 -0.5554744 -2.2139493e-06) triclinic box = (-8.2833573 -7.4247667 -5.9481815) to (8.2833573 7.4247667 5.9481815) with tilt (-5.2711369e-06 -0.5554744 -2.2139493e-06) triclinic box = (-8.2833573 -7.4247667 -5.9481815) to (8.2833573 7.4247667 5.9481815) with tilt (-5.2711369e-06 -0.55561386 -2.2139493e-06) triclinic box = (-8.2833573 -7.4247667 -5.9481815) to (8.2833573 7.4247667 5.9481815) with tilt (-5.2711369e-06 -0.55561386 -2.2145051e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29244547 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019878175 estimated relative force accuracy = 5.9862533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.092503259 -3.823757 9882.0365 11473.535 11273.488 0.22429587 -2321.6079 0.12734823 -88.177932 9752.8118 11323.499 11126.067 0.22136281 -2291.2489 0.12568293 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10734.12595177528965 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 -8.2854364137904550347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 7.426630391000076159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 7.426630391000076159 z final -5.9496744717826528515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 7.426630391000076159 z final -5.9496744717826528515 5.9496744717826528515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 7.426630391000076159 z final -5.9496744717826528515 5.9496744717826528515 xy final -5.2724600225412878866e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 7.426630391000076159 z final -5.9496744717826528515 5.9496744717826528515 xy final -5.2724600225412878866e-06 xz final -0.55575332040425406976 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2854364137904550347 8.2854364137904550347 y final -7.426630391000076159 7.426630391000076159 z final -5.9496744717826528515 5.9496744717826528515 xy final -5.2724600225412878866e-06 xz final -0.55575332040425406976 yz final -2.2150609888695882907e-06 remap Changing box ... triclinic box = (-8.2854364 -7.4247667 -5.9481815) to (8.2854364 7.4247667 5.9481815) with tilt (-5.2711369e-06 -0.55561386 -2.2145051e-06) triclinic box = (-8.2854364 -7.4266304 -5.9481815) to (8.2854364 7.4266304 5.9481815) with tilt (-5.2711369e-06 -0.55561386 -2.2145051e-06) triclinic box = (-8.2854364 -7.4266304 -5.9496745) to (8.2854364 7.4266304 5.9496745) with tilt (-5.2711369e-06 -0.55561386 -2.2145051e-06) triclinic box = (-8.2854364 -7.4266304 -5.9496745) to (8.2854364 7.4266304 5.9496745) with tilt (-5.27246e-06 -0.55561386 -2.2145051e-06) triclinic box = (-8.2854364 -7.4266304 -5.9496745) to (8.2854364 7.4266304 5.9496745) with tilt (-5.27246e-06 -0.55575332 -2.2145051e-06) triclinic box = (-8.2854364 -7.4266304 -5.9496745) to (8.2854364 7.4266304 5.9496745) with tilt (-5.27246e-06 -0.55575332 -2.215061e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29243323 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019891646 estimated relative force accuracy = 5.9903101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.086724344 -3.8238238 9115.6307 10706.94 10507.102 0.22620517 -2321.6454 0.12975422 -88.179472 8996.428 10566.929 10369.703 0.22324714 -2291.2858 0.12805745 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9977.6866745560473646 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 -8.2875155697286722045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 7.4284940372713439416 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 7.4284940372713439416 z final -5.9511674892159742711 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 7.4284940372713439416 z final -5.9511674892159742711 5.9511674892159742711 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 7.4284940372713439416 z final -5.9511674892159742711 5.9511674892159742711 xy final -5.2737830990839587638e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 7.4284940372713439416 z final -5.9511674892159742711 5.9511674892159742711 xy final -5.2737830990839587638e-06 xz final -0.55589278171426781405 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2875155697286722045 8.2875155697286722045 y final -7.4284940372713439416 7.4284940372713439416 z final -5.9511674892159742711 5.9511674892159742711 xy final -5.2737830990839587638e-06 xz final -0.55589278171426781405 yz final -2.2156168385531191861e-06 remap Changing box ... triclinic box = (-8.2875156 -7.4266304 -5.9496745) to (8.2875156 7.4266304 5.9496745) with tilt (-5.27246e-06 -0.55575332 -2.215061e-06) triclinic box = (-8.2875156 -7.428494 -5.9496745) to (8.2875156 7.428494 5.9496745) with tilt (-5.27246e-06 -0.55575332 -2.215061e-06) triclinic box = (-8.2875156 -7.428494 -5.9511675) to (8.2875156 7.428494 5.9511675) with tilt (-5.27246e-06 -0.55575332 -2.215061e-06) triclinic box = (-8.2875156 -7.428494 -5.9511675) to (8.2875156 7.428494 5.9511675) with tilt (-5.2737831e-06 -0.55575332 -2.215061e-06) triclinic box = (-8.2875156 -7.428494 -5.9511675) to (8.2875156 7.428494 5.9511675) with tilt (-5.2737831e-06 -0.55589278 -2.215061e-06) triclinic box = (-8.2875156 -7.428494 -5.9511675) to (8.2875156 7.428494 5.9511675) with tilt (-5.2737831e-06 -0.55589278 -2.2156168e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29242099 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019905125 estimated relative force accuracy = 5.9943693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.080945014 -3.8238853 8350.1376 9941.2149 9741.5644 0.22519936 -2321.5812 0.12897719 -88.18089 8240.9451 9811.2162 9614.1765 0.22225449 -2291.2225 0.12729059 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92520 ave 92520 max 92520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92520 Ave neighs/atom = 428.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9222.1126044658449246 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 -8.289594725666887598 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 7.4303576835426117242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 7.4303576835426117242 z final -5.9526605066492948026 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 7.4303576835426117242 z final -5.9526605066492948026 5.9526605066492948026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 7.4303576835426117242 z final -5.9526605066492948026 5.9526605066492948026 xy final -5.2751061756266287938e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 7.4303576835426117242 z final -5.9526605066492948026 5.9526605066492948026 xy final -5.2751061756266287938e-06 xz final -0.5560322430242813363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.289594725666887598 8.289594725666887598 y final -7.4303576835426117242 7.4303576835426117242 z final -5.9526605066492948026 5.9526605066492948026 xy final -5.2751061756266287938e-06 xz final -0.5560322430242813363 yz final -2.216172688236649658e-06 remap Changing box ... triclinic box = (-8.2895947 -7.428494 -5.9511675) to (8.2895947 7.428494 5.9511675) with tilt (-5.2737831e-06 -0.55589278 -2.2156168e-06) triclinic box = (-8.2895947 -7.4303577 -5.9511675) to (8.2895947 7.4303577 5.9511675) with tilt (-5.2737831e-06 -0.55589278 -2.2156168e-06) triclinic box = (-8.2895947 -7.4303577 -5.9526605) to (8.2895947 7.4303577 5.9526605) with tilt (-5.2737831e-06 -0.55589278 -2.2156168e-06) triclinic box = (-8.2895947 -7.4303577 -5.9526605) to (8.2895947 7.4303577 5.9526605) with tilt (-5.2751062e-06 -0.55589278 -2.2156168e-06) triclinic box = (-8.2895947 -7.4303577 -5.9526605) to (8.2895947 7.4303577 5.9526605) with tilt (-5.2751062e-06 -0.55603224 -2.2156168e-06) triclinic box = (-8.2895947 -7.4303577 -5.9526605) to (8.2895947 7.4303577 5.9526605) with tilt (-5.2751062e-06 -0.55603224 -2.2161727e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29240876 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019918612 estimated relative force accuracy = 5.9984309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.075165818 -3.8239422 7585.3018 9176.1606 8976.7195 0.22449688 -2321.5645 0.12793114 -88.182203 7486.1108 9056.1664 8859.3333 0.22156119 -2291.206 0.12625822 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92232 ave 92232 max 92232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92232 Ave neighs/atom = 427 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8467.2035003878681891 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 -8.2916738816051029914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 7.4322213298138786186 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 7.4322213298138786186 z final -5.9541535240826153341 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 7.4322213298138786186 z final -5.9541535240826153341 5.9541535240826153341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 7.4322213298138786186 z final -5.9541535240826153341 5.9541535240826153341 xy final -5.2764292521692996709e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 7.4322213298138786186 z final -5.9541535240826153341 5.9541535240826153341 xy final -5.2764292521692996709e-06 xz final -0.55617170433429496956 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2916738816051029914 8.2916738816051029914 y final -7.4322213298138786186 7.4322213298138786186 z final -5.9541535240826153341 5.9541535240826153341 xy final -5.2764292521692996709e-06 xz final -0.55617170433429496956 yz final -2.2167285379201801299e-06 remap Changing box ... triclinic box = (-8.2916739 -7.4303577 -5.9526605) to (8.2916739 7.4303577 5.9526605) with tilt (-5.2751062e-06 -0.55603224 -2.2161727e-06) triclinic box = (-8.2916739 -7.4322213 -5.9526605) to (8.2916739 7.4322213 5.9526605) with tilt (-5.2751062e-06 -0.55603224 -2.2161727e-06) triclinic box = (-8.2916739 -7.4322213 -5.9541535) to (8.2916739 7.4322213 5.9541535) with tilt (-5.2751062e-06 -0.55603224 -2.2161727e-06) triclinic box = (-8.2916739 -7.4322213 -5.9541535) to (8.2916739 7.4322213 5.9541535) with tilt (-5.2764293e-06 -0.55603224 -2.2161727e-06) triclinic box = (-8.2916739 -7.4322213 -5.9541535) to (8.2916739 7.4322213 5.9541535) with tilt (-5.2764293e-06 -0.5561717 -2.2161727e-06) triclinic box = (-8.2916739 -7.4322213 -5.9541535) to (8.2916739 7.4322213 5.9541535) with tilt (-5.2764293e-06 -0.5561717 -2.2167285e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29239652 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019932108 estimated relative force accuracy = 6.002495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.069385824 -3.8239941 6821.2535 8411.9316 8212.6946 0.22579762 -2321.6113 0.12890299 -88.183399 6732.0538 8301.931 8105.2994 0.22284493 -2291.2522 0.12721736 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7713.0947380989027806 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 -8.2937530375433201613 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 7.434084976085145513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 7.434084976085145513 z final -5.9556465415159358656 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 7.434084976085145513 z final -5.9556465415159358656 5.9556465415159358656 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 7.434084976085145513 z final -5.9556465415159358656 5.9556465415159358656 xy final -5.277752328711969701e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 7.434084976085145513 z final -5.9556465415159358656 5.9556465415159358656 xy final -5.277752328711969701e-06 xz final -0.55631116564430860283 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2937530375433201613 8.2937530375433201613 y final -7.434084976085145513 7.434084976085145513 z final -5.9556465415159358656 5.9556465415159358656 xy final -5.277752328711969701e-06 xz final -0.55631116564430860283 yz final -2.2172843876037110253e-06 remap Changing box ... triclinic box = (-8.293753 -7.4322213 -5.9541535) to (8.293753 7.4322213 5.9541535) with tilt (-5.2764293e-06 -0.5561717 -2.2167285e-06) triclinic box = (-8.293753 -7.434085 -5.9541535) to (8.293753 7.434085 5.9541535) with tilt (-5.2764293e-06 -0.5561717 -2.2167285e-06) triclinic box = (-8.293753 -7.434085 -5.9556465) to (8.293753 7.434085 5.9556465) with tilt (-5.2764293e-06 -0.5561717 -2.2167285e-06) triclinic box = (-8.293753 -7.434085 -5.9556465) to (8.293753 7.434085 5.9556465) with tilt (-5.2777523e-06 -0.5561717 -2.2167285e-06) triclinic box = (-8.293753 -7.434085 -5.9556465) to (8.293753 7.434085 5.9556465) with tilt (-5.2777523e-06 -0.55631117 -2.2167285e-06) triclinic box = (-8.293753 -7.434085 -5.9556465) to (8.293753 7.434085 5.9556465) with tilt (-5.2777523e-06 -0.55631117 -2.2172844e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238429 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019945611 estimated relative force accuracy = 6.0065616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.063605862 -3.8240414 6057.9553 7648.5006 7449.4258 0.22352897 -2321.6594 0.13046838 -88.184491 5978.737 7548.4832 7352.0117 0.22060594 -2291.2997 0.12876228 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91728 ave 91728 max 91728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91728 Ave neighs/atom = 424.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6959.7439735999232653 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 -8.2958321934815355547 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 7.4359486223564132956 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 7.4359486223564132956 z final -5.9571395589492563971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 7.4359486223564132956 z final -5.9571395589492563971 5.9571395589492563971 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 7.4359486223564132956 z final -5.9571395589492563971 5.9571395589492563971 xy final -5.2790754052546405781e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 7.4359486223564132956 z final -5.9571395589492563971 5.9571395589492563971 xy final -5.2790754052546405781e-06 xz final -0.5564506269543222361 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2958321934815355547 8.2958321934815355547 y final -7.4359486223564132956 7.4359486223564132956 z final -5.9571395589492563971 5.9571395589492563971 xy final -5.2790754052546405781e-06 xz final -0.5564506269543222361 yz final -2.2178402372872414973e-06 remap Changing box ... triclinic box = (-8.2958322 -7.434085 -5.9556465) to (8.2958322 7.434085 5.9556465) with tilt (-5.2777523e-06 -0.55631117 -2.2172844e-06) triclinic box = (-8.2958322 -7.4359486 -5.9556465) to (8.2958322 7.4359486 5.9556465) with tilt (-5.2777523e-06 -0.55631117 -2.2172844e-06) triclinic box = (-8.2958322 -7.4359486 -5.9571396) to (8.2958322 7.4359486 5.9571396) with tilt (-5.2777523e-06 -0.55631117 -2.2172844e-06) triclinic box = (-8.2958322 -7.4359486 -5.9571396) to (8.2958322 7.4359486 5.9571396) with tilt (-5.2790754e-06 -0.55631117 -2.2172844e-06) triclinic box = (-8.2958322 -7.4359486 -5.9571396) to (8.2958322 7.4359486 5.9571396) with tilt (-5.2790754e-06 -0.55645063 -2.2172844e-06) triclinic box = (-8.2958322 -7.4359486 -5.9571396) to (8.2958322 7.4359486 5.9571396) with tilt (-5.2790754e-06 -0.55645063 -2.2178402e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237205 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019959123 estimated relative force accuracy = 6.0106306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.05782435 -3.8240804 5296.0363 6886.6107 6687.9956 0.2257957 -2322.4752 0.128944 -88.185389 5226.7815 6796.5564 6600.5384 0.22284303 -2292.1048 0.12725783 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6207.9587589898419537 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 -8.2979113494197509482 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 7.43781226862768019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 7.43781226862768019 z final -5.9586325763825769286 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 7.43781226862768019 z final -5.9586325763825769286 5.9586325763825769286 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 7.43781226862768019 z final -5.9586325763825769286 5.9586325763825769286 xy final -5.2803984817973106082e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 7.43781226862768019 z final -5.9586325763825769286 5.9586325763825769286 xy final -5.2803984817973106082e-06 xz final -0.55659008826433586936 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2979113494197509482 8.2979113494197509482 y final -7.43781226862768019 7.43781226862768019 z final -5.9586325763825769286 5.9586325763825769286 xy final -5.2803984817973106082e-06 xz final -0.55659008826433586936 yz final -2.2183960869707723927e-06 remap Changing box ... triclinic box = (-8.2979113 -7.4359486 -5.9571396) to (8.2979113 7.4359486 5.9571396) with tilt (-5.2790754e-06 -0.55645063 -2.2178402e-06) triclinic box = (-8.2979113 -7.4378123 -5.9571396) to (8.2979113 7.4378123 5.9571396) with tilt (-5.2790754e-06 -0.55645063 -2.2178402e-06) triclinic box = (-8.2979113 -7.4378123 -5.9586326) to (8.2979113 7.4378123 5.9586326) with tilt (-5.2790754e-06 -0.55645063 -2.2178402e-06) triclinic box = (-8.2979113 -7.4378123 -5.9586326) to (8.2979113 7.4378123 5.9586326) with tilt (-5.2803985e-06 -0.55645063 -2.2178402e-06) triclinic box = (-8.2979113 -7.4378123 -5.9586326) to (8.2979113 7.4378123 5.9586326) with tilt (-5.2803985e-06 -0.55659009 -2.2178402e-06) triclinic box = (-8.2979113 -7.4378123 -5.9586326) to (8.2979113 7.4378123 5.9586326) with tilt (-5.2803985e-06 -0.55659009 -2.2183961e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29235982 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019972643 estimated relative force accuracy = 6.014702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.052043243 -3.8241181 4534.2753 6124.6486 5926.2533 0.22638297 -2322.5134 0.13076358 -88.186258 4474.9818 6044.5582 5848.7573 0.22342262 -2292.1425 0.12905362 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5456.0990974522119359 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 -8.299990505357968118 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 7.4396759148989479726 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 7.4396759148989479726 z final -5.9601255938158974601 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 7.4396759148989479726 z final -5.9601255938158974601 5.9601255938158974601 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 7.4396759148989479726 z final -5.9601255938158974601 5.9601255938158974601 xy final -5.2817215583399806383e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 7.4396759148989479726 z final -5.9601255938158974601 5.9601255938158974601 xy final -5.2817215583399806383e-06 xz final -0.55672954957434939161 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.299990505357968118 8.299990505357968118 y final -7.4396759148989479726 7.4396759148989479726 z final -5.9601255938158974601 5.9601255938158974601 xy final -5.2817215583399806383e-06 xz final -0.55672954957434939161 yz final -2.2189519366543028646e-06 remap Changing box ... triclinic box = (-8.2999905 -7.4378123 -5.9586326) to (8.2999905 7.4378123 5.9586326) with tilt (-5.2803985e-06 -0.55659009 -2.2183961e-06) triclinic box = (-8.2999905 -7.4396759 -5.9586326) to (8.2999905 7.4396759 5.9586326) with tilt (-5.2803985e-06 -0.55659009 -2.2183961e-06) triclinic box = (-8.2999905 -7.4396759 -5.9601256) to (8.2999905 7.4396759 5.9601256) with tilt (-5.2803985e-06 -0.55659009 -2.2183961e-06) triclinic box = (-8.2999905 -7.4396759 -5.9601256) to (8.2999905 7.4396759 5.9601256) with tilt (-5.2817216e-06 -0.55659009 -2.2183961e-06) triclinic box = (-8.2999905 -7.4396759 -5.9601256) to (8.2999905 7.4396759 5.9601256) with tilt (-5.2817216e-06 -0.55672955 -2.2183961e-06) triclinic box = (-8.2999905 -7.4396759 -5.9601256) to (8.2999905 7.4396759 5.9601256) with tilt (-5.2817216e-06 -0.55672955 -2.2189519e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234759 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019986171 estimated relative force accuracy = 6.0187759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.046262902 -3.8241491 3773.6014 5364.7355 5165.5085 0.22609506 -2322.4025 0.13045115 -88.186973 3724.255 5294.5823 5097.9606 0.22313848 -2292.0331 0.12874528 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4705.5992807285074377 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 -8.3020696612961835115 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 7.441539561170214867 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 7.441539561170214867 z final -5.9616186112492179916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 7.441539561170214867 z final -5.9616186112492179916 5.9616186112492179916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 7.441539561170214867 z final -5.9616186112492179916 5.9616186112492179916 xy final -5.2830446348826506684e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 7.441539561170214867 z final -5.9616186112492179916 5.9616186112492179916 xy final -5.2830446348826506684e-06 xz final -0.55686901088436302487 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3020696612961835115 8.3020696612961835115 y final -7.441539561170214867 7.441539561170214867 z final -5.9616186112492179916 5.9616186112492179916 xy final -5.2830446348826506684e-06 xz final -0.55686901088436302487 yz final -2.2195077863378333365e-06 remap Changing box ... triclinic box = (-8.3020697 -7.4396759 -5.9601256) to (8.3020697 7.4396759 5.9601256) with tilt (-5.2817216e-06 -0.55672955 -2.2189519e-06) triclinic box = (-8.3020697 -7.4415396 -5.9601256) to (8.3020697 7.4415396 5.9601256) with tilt (-5.2817216e-06 -0.55672955 -2.2189519e-06) triclinic box = (-8.3020697 -7.4415396 -5.9616186) to (8.3020697 7.4415396 5.9616186) with tilt (-5.2817216e-06 -0.55672955 -2.2189519e-06) triclinic box = (-8.3020697 -7.4415396 -5.9616186) to (8.3020697 7.4415396 5.9616186) with tilt (-5.2830446e-06 -0.55672955 -2.2189519e-06) triclinic box = (-8.3020697 -7.4415396 -5.9616186) to (8.3020697 7.4415396 5.9616186) with tilt (-5.2830446e-06 -0.55686901 -2.2189519e-06) triclinic box = (-8.3020697 -7.4415396 -5.9616186) to (8.3020697 7.4415396 5.9616186) with tilt (-5.2830446e-06 -0.55686901 -2.2195078e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233536 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019999707 estimated relative force accuracy = 6.0228523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.040477324 -3.8241749 3014.0484 4605.136 4405.7117 0.22475719 -2321.9977 0.1299724 -88.187569 2974.6345 4544.9158 4348.0993 0.2218181 -2291.6336 0.12827279 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3955.8832253372806917 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 -8.3041488172343989049 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 7.4434032074414826496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 7.4434032074414826496 z final -5.9631116286825394113 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 7.4434032074414826496 z final -5.9631116286825394113 5.9631116286825394113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 7.4434032074414826496 z final -5.9631116286825394113 5.9631116286825394113 xy final -5.2843677114253215455e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 7.4434032074414826496 z final -5.9631116286825394113 5.9631116286825394113 xy final -5.2843677114253215455e-06 xz final -0.55700847219437665814 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3041488172343989049 8.3041488172343989049 y final -7.4434032074414826496 7.4434032074414826496 z final -5.9631116286825394113 5.9631116286825394113 xy final -5.2843677114253215455e-06 xz final -0.55700847219437665814 yz final -2.2200636360213642319e-06 remap Changing box ... triclinic box = (-8.3041488 -7.4415396 -5.9616186) to (8.3041488 7.4415396 5.9616186) with tilt (-5.2830446e-06 -0.55686901 -2.2195078e-06) triclinic box = (-8.3041488 -7.4434032 -5.9616186) to (8.3041488 7.4434032 5.9616186) with tilt (-5.2830446e-06 -0.55686901 -2.2195078e-06) triclinic box = (-8.3041488 -7.4434032 -5.9631116) to (8.3041488 7.4434032 5.9631116) with tilt (-5.2830446e-06 -0.55686901 -2.2195078e-06) triclinic box = (-8.3041488 -7.4434032 -5.9631116) to (8.3041488 7.4434032 5.9631116) with tilt (-5.2843677e-06 -0.55686901 -2.2195078e-06) triclinic box = (-8.3041488 -7.4434032 -5.9631116) to (8.3041488 7.4434032 5.9631116) with tilt (-5.2843677e-06 -0.55700847 -2.2195078e-06) triclinic box = (-8.3041488 -7.4434032 -5.9631116) to (8.3041488 7.4434032 5.9631116) with tilt (-5.2843677e-06 -0.55700847 -2.2200636e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29232312 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020013251 estimated relative force accuracy = 6.0269311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.034695028 -3.824198 2254.5712 3845.5197 3646.2802 0.22704577 -2322.0742 0.13007235 -88.188103 2225.0887 3795.2329 3598.5987 0.22407676 -2291.7091 0.12837143 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91512 ave 91512 max 91512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91512 Ave neighs/atom = 423.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3206.3067868713105781 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 -8.3062279731726160747 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 7.4452668537127495441 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 7.4452668537127495441 z final -5.9646046461158599428 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 7.4452668537127495441 z final -5.9646046461158599428 5.9646046461158599428 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 7.4452668537127495441 z final -5.9646046461158599428 5.9646046461158599428 xy final -5.2856907879679915755e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 7.4452668537127495441 z final -5.9646046461158599428 5.9646046461158599428 xy final -5.2856907879679915755e-06 xz final -0.5571479335043902914 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3062279731726160747 8.3062279731726160747 y final -7.4452668537127495441 7.4452668537127495441 z final -5.9646046461158599428 5.9646046461158599428 xy final -5.2856907879679915755e-06 xz final -0.5571479335043902914 yz final -2.2206194857048947039e-06 remap Changing box ... triclinic box = (-8.306228 -7.4434032 -5.9631116) to (8.306228 7.4434032 5.9631116) with tilt (-5.2843677e-06 -0.55700847 -2.2200636e-06) triclinic box = (-8.306228 -7.4452669 -5.9631116) to (8.306228 7.4452669 5.9631116) with tilt (-5.2843677e-06 -0.55700847 -2.2200636e-06) triclinic box = (-8.306228 -7.4452669 -5.9646046) to (8.306228 7.4452669 5.9646046) with tilt (-5.2843677e-06 -0.55700847 -2.2200636e-06) triclinic box = (-8.306228 -7.4452669 -5.9646046) to (8.306228 7.4452669 5.9646046) with tilt (-5.2856908e-06 -0.55700847 -2.2200636e-06) triclinic box = (-8.306228 -7.4452669 -5.9646046) to (8.306228 7.4452669 5.9646046) with tilt (-5.2856908e-06 -0.55714793 -2.2200636e-06) triclinic box = (-8.306228 -7.4452669 -5.9646046) to (8.306228 7.4452669 5.9646046) with tilt (-5.2856908e-06 -0.55714793 -2.2206195e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231089 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020026803 estimated relative force accuracy = 6.0310123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.028912356 -3.8242118 1496.6285 3087.4549 2888.1634 0.22598727 -2321.7888 0.12990034 -88.188421 1477.0575 3047.0811 2850.3956 0.22303209 -2291.4274 0.12820167 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91440 ave 91440 max 91440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91440 Ave neighs/atom = 423.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2458.1780612964644206 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 -8.3083071291108314682 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 7.4471304999840164385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 7.4471304999840164385 z final -5.9660976635491804743 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 7.4471304999840164385 z final -5.9660976635491804743 5.9660976635491804743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 7.4471304999840164385 z final -5.9660976635491804743 5.9660976635491804743 xy final -5.2870138645106624526e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 7.4471304999840164385 z final -5.9660976635491804743 5.9660976635491804743 xy final -5.2870138645106624526e-06 xz final -0.55728739481440392467 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3083071291108314682 8.3083071291108314682 y final -7.4471304999840164385 7.4471304999840164385 z final -5.9660976635491804743 5.9660976635491804743 xy final -5.2870138645106624526e-06 xz final -0.55728739481440392467 yz final -2.2211753353884251758e-06 remap Changing box ... triclinic box = (-8.3083071 -7.4452669 -5.9646046) to (8.3083071 7.4452669 5.9646046) with tilt (-5.2856908e-06 -0.55714793 -2.2206195e-06) triclinic box = (-8.3083071 -7.4471305 -5.9646046) to (8.3083071 7.4471305 5.9646046) with tilt (-5.2856908e-06 -0.55714793 -2.2206195e-06) triclinic box = (-8.3083071 -7.4471305 -5.9660977) to (8.3083071 7.4471305 5.9660977) with tilt (-5.2856908e-06 -0.55714793 -2.2206195e-06) triclinic box = (-8.3083071 -7.4471305 -5.9660977) to (8.3083071 7.4471305 5.9660977) with tilt (-5.2870139e-06 -0.55714793 -2.2206195e-06) triclinic box = (-8.3083071 -7.4471305 -5.9660977) to (8.3083071 7.4471305 5.9660977) with tilt (-5.2870139e-06 -0.55728739 -2.2206195e-06) triclinic box = (-8.3083071 -7.4471305 -5.9660977) to (8.3083071 7.4471305 5.9660977) with tilt (-5.2870139e-06 -0.55728739 -2.2211753e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28858461 grid = 20 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027539078 estimated relative force accuracy = 8.2933115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19683 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.02315476 -3.8242261 738.30889 2329.3051 2130.0116 0.22615578 -2322.0131 0.13094132 -88.18875 728.65422 2298.8454 2102.158 0.2231984 -2291.6487 0.12922904 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1709.8858888831016429 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 -8.3103862850490468617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 7.4489941462552833329 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 7.4489941462552833329 z final -5.9675906809825010058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 7.4489941462552833329 z final -5.9675906809825010058 5.9675906809825010058 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 7.4489941462552833329 z final -5.9675906809825010058 5.9675906809825010058 xy final -5.2883369410533324827e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 7.4489941462552833329 z final -5.9675906809825010058 5.9675906809825010058 xy final -5.2883369410533324827e-06 xz final -0.55742685612441744691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3103862850490468617 8.3103862850490468617 y final -7.4489941462552833329 7.4489941462552833329 z final -5.9675906809825010058 5.9675906809825010058 xy final -5.2883369410533324827e-06 xz final -0.55742685612441744691 yz final -2.2217311850719560712e-06 remap Changing box ... triclinic box = (-8.3103863 -7.4471305 -5.9660977) to (8.3103863 7.4471305 5.9660977) with tilt (-5.2870139e-06 -0.55728739 -2.2211753e-06) triclinic box = (-8.3103863 -7.4489941 -5.9660977) to (8.3103863 7.4489941 5.9660977) with tilt (-5.2870139e-06 -0.55728739 -2.2211753e-06) triclinic box = (-8.3103863 -7.4489941 -5.9675907) to (8.3103863 7.4489941 5.9675907) with tilt (-5.2870139e-06 -0.55728739 -2.2211753e-06) triclinic box = (-8.3103863 -7.4489941 -5.9675907) to (8.3103863 7.4489941 5.9675907) with tilt (-5.2883369e-06 -0.55728739 -2.2211753e-06) triclinic box = (-8.3103863 -7.4489941 -5.9675907) to (8.3103863 7.4489941 5.9675907) with tilt (-5.2883369e-06 -0.55742686 -2.2211753e-06) triclinic box = (-8.3103863 -7.4489941 -5.9675907) to (8.3103863 7.4489941 5.9675907) with tilt (-5.2883369e-06 -0.55742686 -2.2217312e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228643 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020053932 estimated relative force accuracy = 6.0391821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.017345211 -3.8242342 -18.601697 1572.0452 1373.0349 0.22485537 -2321.9663 0.12999568 -88.188935 -18.358447 1551.488 1355.0801 0.221915 -2291.6026 0.12829576 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 962.73653543444368097 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 -8.3124654409872640315 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final -5.2896600175960033598e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final -5.2896600175960033598e-06 xz final -0.5575663174344311912 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final -5.2896600175960033598e-06 xz final -0.5575663174344311912 yz final -2.2222870347554869666e-06 remap Changing box ... triclinic box = (-8.3124654 -7.4489941 -5.9675907) to (8.3124654 7.4489941 5.9675907) with tilt (-5.2883369e-06 -0.55742686 -2.2217312e-06) triclinic box = (-8.3124654 -7.4508578 -5.9675907) to (8.3124654 7.4508578 5.9675907) with tilt (-5.2883369e-06 -0.55742686 -2.2217312e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.2883369e-06 -0.55742686 -2.2217312e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.55742686 -2.2217312e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.55756632 -2.2217312e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.55756632 -2.222287e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2922742 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020067509 estimated relative force accuracy = 6.0432707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.011561304 -3.8242337 -774.08557 815.71589 617.55005 0.22615848 -2321.9718 0.1293458 -88.188924 -763.96306 805.04899 609.47451 0.22320106 -2291.608 0.12765438 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 216.85348252038480155 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 -8.314544596925479425 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 7.4527214387978188981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 7.4527214387978188981 z final -5.9705767158491420687 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 7.4527214387978188981 z final -5.9705767158491420687 5.9705767158491420687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 7.4527214387978188981 z final -5.9705767158491420687 5.9705767158491420687 xy final -5.2909830941386733899e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 7.4527214387978188981 z final -5.9705767158491420687 5.9705767158491420687 xy final -5.2909830941386733899e-06 xz final -0.55770577874444471345 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.314544596925479425 8.314544596925479425 y final -7.4527214387978188981 7.4527214387978188981 z final -5.9705767158491420687 5.9705767158491420687 xy final -5.2909830941386733899e-06 xz final -0.55770577874444471345 yz final -2.2228428844390174385e-06 remap Changing box ... triclinic box = (-8.3145446 -7.4508578 -5.9690837) to (8.3145446 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.55756632 -2.222287e-06) triclinic box = (-8.3145446 -7.4527214 -5.9690837) to (8.3145446 7.4527214 5.9690837) with tilt (-5.28966e-06 -0.55756632 -2.222287e-06) triclinic box = (-8.3145446 -7.4527214 -5.9705767) to (8.3145446 7.4527214 5.9705767) with tilt (-5.28966e-06 -0.55756632 -2.222287e-06) triclinic box = (-8.3145446 -7.4527214 -5.9705767) to (8.3145446 7.4527214 5.9705767) with tilt (-5.2909831e-06 -0.55756632 -2.222287e-06) triclinic box = (-8.3145446 -7.4527214 -5.9705767) to (8.3145446 7.4527214 5.9705767) with tilt (-5.2909831e-06 -0.55770578 -2.222287e-06) triclinic box = (-8.3145446 -7.4527214 -5.9705767) to (8.3145446 7.4527214 5.9705767) with tilt (-5.2909831e-06 -0.55770578 -2.2228429e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226197 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020081094 estimated relative force accuracy = 6.0473617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.0057772672 -3.824232 -1529.6003 59.890359 -137.94517 0.2258061 -2322.0035 0.13021833 -88.188886 -1509.5982 59.107189 -136.14129 0.2228533 -2291.6393 0.1285155 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 7.4545850850690857925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 7.4545850850690857925 z final -5.9720697332824626002 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 7.4545850850690857925 z final -5.9720697332824626002 5.9720697332824626002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 7.4545850850690857925 z final -5.9720697332824626002 5.9720697332824626002 xy final -5.29230617068134342e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 7.4545850850690857925 z final -5.9720697332824626002 5.9720697332824626002 xy final -5.29230617068134342e-06 xz final -0.55784524005445834671 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3166237528636948184 8.3166237528636948184 y final -7.4545850850690857925 7.4545850850690857925 z final -5.9720697332824626002 5.9720697332824626002 xy final -5.29230617068134342e-06 xz final -0.55784524005445834671 yz final -2.2233987341225479104e-06 remap Changing box ... triclinic box = (-8.3166238 -7.4527214 -5.9705767) to (8.3166238 7.4527214 5.9705767) with tilt (-5.2909831e-06 -0.55770578 -2.2228429e-06) triclinic box = (-8.3166238 -7.4545851 -5.9705767) to (8.3166238 7.4545851 5.9705767) with tilt (-5.2909831e-06 -0.55770578 -2.2228429e-06) triclinic box = (-8.3166238 -7.4545851 -5.9720697) to (8.3166238 7.4545851 5.9720697) with tilt (-5.2909831e-06 -0.55770578 -2.2228429e-06) triclinic box = (-8.3166238 -7.4545851 -5.9720697) to (8.3166238 7.4545851 5.9720697) with tilt (-5.2923062e-06 -0.55770578 -2.2228429e-06) triclinic box = (-8.3166238 -7.4545851 -5.9720697) to (8.3166238 7.4545851 5.9720697) with tilt (-5.2923062e-06 -0.55784524 -2.2228429e-06) triclinic box = (-8.3166238 -7.4545851 -5.9720697) to (8.3166238 7.4545851 5.9720697) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224975 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020094687 estimated relative force accuracy = 6.0514552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.00080138318 -3.8242258 -2284.5602 -695.08936 -892.84257 0.22597336 -2322.1216 0.12989557 -88.188744 -2254.6856 -685.99986 -881.16711 0.22301837 -2291.7558 0.12819696 Loop time of 4.11e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 7.4564487313403535751 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 7.4564487313403535751 z final -5.9735627507157840199 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 7.4564487313403535751 z final -5.9735627507157840199 5.9735627507157840199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 7.4564487313403535751 z final -5.9735627507157840199 5.9735627507157840199 xy final -5.2936292472240142971e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 7.4564487313403535751 z final -5.9735627507157840199 5.9735627507157840199 xy final -5.2936292472240142971e-06 xz final -0.55798470136447197998 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3187029088019119882 8.3187029088019119882 y final -7.4564487313403535751 7.4564487313403535751 z final -5.9735627507157840199 5.9735627507157840199 xy final -5.2936292472240142971e-06 xz final -0.55798470136447197998 yz final -2.2239545838060788059e-06 remap Changing box ... triclinic box = (-8.3187029 -7.4545851 -5.9720697) to (8.3187029 7.4545851 5.9720697) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.3187029 -7.4564487 -5.9720697) to (8.3187029 7.4564487 5.9720697) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.3187029 -7.4564487 -5.9735628) to (8.3187029 7.4564487 5.9735628) with tilt (-5.2923062e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.3187029 -7.4564487 -5.9735628) to (8.3187029 7.4564487 5.9735628) with tilt (-5.2936292e-06 -0.55784524 -2.2233987e-06) triclinic box = (-8.3187029 -7.4564487 -5.9735628) to (8.3187029 7.4564487 5.9735628) with tilt (-5.2936292e-06 -0.5579847 -2.2233987e-06) triclinic box = (-8.3187029 -7.4564487 -5.9735628) to (8.3187029 7.4564487 5.9735628) with tilt (-5.2936292e-06 -0.5579847 -2.2239546e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223752 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020108288 estimated relative force accuracy = 6.0555512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.0057929772 -3.8242133 -3038.2113 -1448.4772 -1646.5328 0.22744659 -2322.054 0.13104334 -88.188455 -2998.4815 -1429.5359 -1625.0016 0.22447233 -2291.6891 0.12932972 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 7.4583123776116195813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 7.4583123776116195813 z final -5.9750557681491036632 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 7.4583123776116195813 z final -5.9750557681491036632 5.9750557681491036632 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 7.4583123776116195813 z final -5.9750557681491036632 5.9750557681491036632 xy final -5.2949523237666834801e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 7.4583123776116195813 z final -5.9750557681491036632 5.9750557681491036632 xy final -5.2949523237666834801e-06 xz final -0.55812416267448550222 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3207820647401256053 8.3207820647401256053 y final -7.4583123776116195813 7.4583123776116195813 z final -5.9750557681491036632 5.9750557681491036632 xy final -5.2949523237666834801e-06 xz final -0.55812416267448550222 yz final -2.2245104334896088543e-06 remap Changing box ... triclinic box = (-8.3207821 -7.4564487 -5.9735628) to (8.3207821 7.4564487 5.9735628) with tilt (-5.2936292e-06 -0.5579847 -2.2239546e-06) triclinic box = (-8.3207821 -7.4583124 -5.9735628) to (8.3207821 7.4583124 5.9735628) with tilt (-5.2936292e-06 -0.5579847 -2.2239546e-06) triclinic box = (-8.3207821 -7.4583124 -5.9750558) to (8.3207821 7.4583124 5.9750558) with tilt (-5.2936292e-06 -0.5579847 -2.2239546e-06) triclinic box = (-8.3207821 -7.4583124 -5.9750558) to (8.3207821 7.4583124 5.9750558) with tilt (-5.2949523e-06 -0.5579847 -2.2239546e-06) triclinic box = (-8.3207821 -7.4583124 -5.9750558) to (8.3207821 7.4583124 5.9750558) with tilt (-5.2949523e-06 -0.55812416 -2.2239546e-06) triclinic box = (-8.3207821 -7.4583124 -5.9750558) to (8.3207821 7.4583124 5.9750558) with tilt (-5.2949523e-06 -0.55812416 -2.2245104e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222529 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020121897 estimated relative force accuracy = 6.0596495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.011578578 -3.8241975 -3791.6332 -2202.0022 -2399.8929 0.22577853 -2322.164 0.13017173 -88.18809 -3742.0511 -2173.2072 -2368.5102 0.22282608 -2291.7977 0.12846951 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 7.4601760238828882521 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 7.4601760238828882521 z final -5.9765487855824241947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 7.4601760238828882521 z final -5.9765487855824241947 5.9765487855824241947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 7.4601760238828882521 z final -5.9765487855824241947 5.9765487855824241947 xy final -5.2962754003093543572e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 7.4601760238828882521 z final -5.9765487855824241947 5.9765487855824241947 xy final -5.2962754003093543572e-06 xz final -0.55826362398449924651 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3228612206783427752 8.3228612206783427752 y final -7.4601760238828882521 7.4601760238828882521 z final -5.9765487855824241947 5.9765487855824241947 xy final -5.2962754003093543572e-06 xz final -0.55826362398449924651 yz final -2.2250662831731397497e-06 remap Changing box ... triclinic box = (-8.3228612 -7.4583124 -5.9750558) to (8.3228612 7.4583124 5.9750558) with tilt (-5.2949523e-06 -0.55812416 -2.2245104e-06) triclinic box = (-8.3228612 -7.460176 -5.9750558) to (8.3228612 7.460176 5.9750558) with tilt (-5.2949523e-06 -0.55812416 -2.2245104e-06) triclinic box = (-8.3228612 -7.460176 -5.9765488) to (8.3228612 7.460176 5.9765488) with tilt (-5.2949523e-06 -0.55812416 -2.2245104e-06) triclinic box = (-8.3228612 -7.460176 -5.9765488) to (8.3228612 7.460176 5.9765488) with tilt (-5.2962754e-06 -0.55812416 -2.2245104e-06) triclinic box = (-8.3228612 -7.460176 -5.9765488) to (8.3228612 7.460176 5.9765488) with tilt (-5.2962754e-06 -0.55826362 -2.2245104e-06) triclinic box = (-8.3228612 -7.460176 -5.9765488) to (8.3228612 7.460176 5.9765488) with tilt (-5.2962754e-06 -0.55826362 -2.2250663e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221307 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020135514 estimated relative force accuracy = 6.0637504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.017364861 -3.8241773 -4544.3699 -2954.7604 -3152.5408 0.22636704 -2322.3088 0.13086643 -88.187624 -4484.9444 -2916.1217 -3111.3159 0.2234069 -2291.9406 0.12915512 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 7.4620396701541542583 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 7.4620396701541542583 z final -5.9780418030157447262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 7.4620396701541542583 z final -5.9780418030157447262 5.9780418030157447262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 7.4620396701541542583 z final -5.9780418030157447262 5.9780418030157447262 xy final -5.2975984768520243873e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 7.4620396701541542583 z final -5.9780418030157447262 5.9780418030157447262 xy final -5.2975984768520243873e-06 xz final -0.55840308529451276875 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3249403766165581686 8.3249403766165581686 y final -7.4620396701541542583 7.4620396701541542583 z final -5.9780418030157447262 5.9780418030157447262 xy final -5.2975984768520243873e-06 xz final -0.55840308529451276875 yz final -2.2256221328566702216e-06 remap Changing box ... triclinic box = (-8.3249404 -7.460176 -5.9765488) to (8.3249404 7.460176 5.9765488) with tilt (-5.2962754e-06 -0.55826362 -2.2250663e-06) triclinic box = (-8.3249404 -7.4620397 -5.9765488) to (8.3249404 7.4620397 5.9765488) with tilt (-5.2962754e-06 -0.55826362 -2.2250663e-06) triclinic box = (-8.3249404 -7.4620397 -5.9780418) to (8.3249404 7.4620397 5.9780418) with tilt (-5.2962754e-06 -0.55826362 -2.2250663e-06) triclinic box = (-8.3249404 -7.4620397 -5.9780418) to (8.3249404 7.4620397 5.9780418) with tilt (-5.2975985e-06 -0.55826362 -2.2250663e-06) triclinic box = (-8.3249404 -7.4620397 -5.9780418) to (8.3249404 7.4620397 5.9780418) with tilt (-5.2975985e-06 -0.55840309 -2.2250663e-06) triclinic box = (-8.3249404 -7.4620397 -5.9780418) to (8.3249404 7.4620397 5.9780418) with tilt (-5.2975985e-06 -0.55840309 -2.2256221e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220084 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002014914 estimated relative force accuracy = 6.0678536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.023151234 -3.8241519 -5296.2669 -3706.8009 -3904.3609 0.22532359 -2322.4374 0.13054137 -88.187039 -5227.0091 -3658.3281 -3853.3046 0.2223771 -2292.0675 0.12883432 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 421 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 7.4639033164254220409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 7.4639033164254220409 z final -5.9795348204490652577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 7.4639033164254220409 z final -5.9795348204490652577 5.9795348204490652577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 7.4639033164254220409 z final -5.9795348204490652577 5.9795348204490652577 xy final -5.2989215533946952644e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 7.4639033164254220409 z final -5.9795348204490652577 5.9795348204490652577 xy final -5.2989215533946952644e-06 xz final -0.55854254660452640202 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3270195325547735621 8.3270195325547735621 y final -7.4639033164254220409 7.4639033164254220409 z final -5.9795348204490652577 5.9795348204490652577 xy final -5.2989215533946952644e-06 xz final -0.55854254660452640202 yz final -2.226177982540201117e-06 remap Changing box ... triclinic box = (-8.3270195 -7.4620397 -5.9780418) to (8.3270195 7.4620397 5.9780418) with tilt (-5.2975985e-06 -0.55840309 -2.2256221e-06) triclinic box = (-8.3270195 -7.4639033 -5.9780418) to (8.3270195 7.4639033 5.9780418) with tilt (-5.2975985e-06 -0.55840309 -2.2256221e-06) triclinic box = (-8.3270195 -7.4639033 -5.9795348) to (8.3270195 7.4639033 5.9795348) with tilt (-5.2975985e-06 -0.55840309 -2.2256221e-06) triclinic box = (-8.3270195 -7.4639033 -5.9795348) to (8.3270195 7.4639033 5.9795348) with tilt (-5.2989216e-06 -0.55840309 -2.2256221e-06) triclinic box = (-8.3270195 -7.4639033 -5.9795348) to (8.3270195 7.4639033 5.9795348) with tilt (-5.2989216e-06 -0.55854255 -2.2256221e-06) triclinic box = (-8.3270195 -7.4639033 -5.9795348) to (8.3270195 7.4639033 5.9795348) with tilt (-5.2989216e-06 -0.55854255 -2.226178e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218862 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020162774 estimated relative force accuracy = 6.0719594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.028938236 -3.8241218 -6047.4671 -4458.0229 -4655.4828 0.22630367 -2322.5799 0.13143112 -88.186344 -5968.386 -4399.7266 -4594.6043 0.22334436 -2292.2082 0.12971243 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 7.4657669626966898235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 7.4657669626966898235 z final -5.9810278378823866774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 7.4657669626966898235 z final -5.9810278378823866774 5.9810278378823866774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 7.4657669626966898235 z final -5.9810278378823866774 5.9810278378823866774 xy final -5.3002446299373661415e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 7.4657669626966898235 z final -5.9810278378823866774 5.9810278378823866774 xy final -5.3002446299373661415e-06 xz final -0.55868200791454003529 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3290986884929907319 8.3290986884929907319 y final -7.4657669626966898235 7.4657669626966898235 z final -5.9810278378823866774 5.9810278378823866774 xy final -5.3002446299373661415e-06 xz final -0.55868200791454003529 yz final -2.2267338322237320125e-06 remap Changing box ... triclinic box = (-8.3290987 -7.4639033 -5.9795348) to (8.3290987 7.4639033 5.9795348) with tilt (-5.2989216e-06 -0.55854255 -2.226178e-06) triclinic box = (-8.3290987 -7.465767 -5.9795348) to (8.3290987 7.465767 5.9795348) with tilt (-5.2989216e-06 -0.55854255 -2.226178e-06) triclinic box = (-8.3290987 -7.465767 -5.9810278) to (8.3290987 7.465767 5.9810278) with tilt (-5.2989216e-06 -0.55854255 -2.226178e-06) triclinic box = (-8.3290987 -7.465767 -5.9810278) to (8.3290987 7.465767 5.9810278) with tilt (-5.3002446e-06 -0.55854255 -2.226178e-06) triclinic box = (-8.3290987 -7.465767 -5.9810278) to (8.3290987 7.465767 5.9810278) with tilt (-5.3002446e-06 -0.55868201 -2.226178e-06) triclinic box = (-8.3290987 -7.465767 -5.9810278) to (8.3290987 7.465767 5.9810278) with tilt (-5.3002446e-06 -0.55868201 -2.2267338e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217639 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020176415 estimated relative force accuracy = 6.0760675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.034725611 -3.8240869 -6797.9381 -5208.5426 -5405.8571 0.22732976 -2322.7397 0.13083622 -88.18554 -6709.0433 -5140.4318 -5335.1662 0.22435703 -2292.3659 0.12912531 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 7.4676306089679558298 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 7.4676306089679558298 z final -5.9825208553157063207 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 7.4676306089679558298 z final -5.9825208553157063207 5.9825208553157063207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 7.4676306089679558298 z final -5.9825208553157063207 5.9825208553157063207 xy final -5.3015677064800353246e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 7.4676306089679558298 z final -5.9825208553157063207 5.9825208553157063207 xy final -5.3015677064800353246e-06 xz final -0.55882146922455355753 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3311778444312061254 8.3311778444312061254 y final -7.4676306089679558298 7.4676306089679558298 z final -5.9825208553157063207 5.9825208553157063207 xy final -5.3015677064800353246e-06 xz final -0.55882146922455355753 yz final -2.2272896819072620609e-06 remap Changing box ... triclinic box = (-8.3311778 -7.465767 -5.9810278) to (8.3311778 7.465767 5.9810278) with tilt (-5.3002446e-06 -0.55868201 -2.2267338e-06) triclinic box = (-8.3311778 -7.4676306 -5.9810278) to (8.3311778 7.4676306 5.9810278) with tilt (-5.3002446e-06 -0.55868201 -2.2267338e-06) triclinic box = (-8.3311778 -7.4676306 -5.9825209) to (8.3311778 7.4676306 5.9825209) with tilt (-5.3002446e-06 -0.55868201 -2.2267338e-06) triclinic box = (-8.3311778 -7.4676306 -5.9825209) to (8.3311778 7.4676306 5.9825209) with tilt (-5.3015677e-06 -0.55868201 -2.2267338e-06) triclinic box = (-8.3311778 -7.4676306 -5.9825209) to (8.3311778 7.4676306 5.9825209) with tilt (-5.3015677e-06 -0.55882147 -2.2267338e-06) triclinic box = (-8.3311778 -7.4676306 -5.9825209) to (8.3311778 7.4676306 5.9825209) with tilt (-5.3015677e-06 -0.55882147 -2.2272897e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216417 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020190065 estimated relative force accuracy = 6.0801782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.040513059 -3.8240422 -7545.721 -5958.1286 -6153.3909 0.22582091 -2323.1643 0.13035229 -88.184509 -7447.0476 -5880.2157 -6072.9246 0.22286791 -2292.7849 0.12864771 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 7.4694942552392236124 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 7.4694942552392236124 z final -5.9840138727490277404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 7.4694942552392236124 z final -5.9840138727490277404 5.9840138727490277404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 7.4694942552392236124 z final -5.9840138727490277404 5.9840138727490277404 xy final -5.3028907830227062017e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 7.4694942552392236124 z final -5.9840138727490277404 5.9840138727490277404 xy final -5.3028907830227062017e-06 xz final -0.55896093053456730182 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3332570003694215188 8.3332570003694215188 y final -7.4694942552392236124 7.4694942552392236124 z final -5.9840138727490277404 5.9840138727490277404 xy final -5.3028907830227062017e-06 xz final -0.55896093053456730182 yz final -2.2278455315907929563e-06 remap Changing box ... triclinic box = (-8.333257 -7.4676306 -5.9825209) to (8.333257 7.4676306 5.9825209) with tilt (-5.3015677e-06 -0.55882147 -2.2272897e-06) triclinic box = (-8.333257 -7.4694943 -5.9825209) to (8.333257 7.4694943 5.9825209) with tilt (-5.3015677e-06 -0.55882147 -2.2272897e-06) triclinic box = (-8.333257 -7.4694943 -5.9840139) to (8.333257 7.4694943 5.9840139) with tilt (-5.3015677e-06 -0.55882147 -2.2272897e-06) triclinic box = (-8.333257 -7.4694943 -5.9840139) to (8.333257 7.4694943 5.9840139) with tilt (-5.3028908e-06 -0.55882147 -2.2272897e-06) triclinic box = (-8.333257 -7.4694943 -5.9840139) to (8.333257 7.4694943 5.9840139) with tilt (-5.3028908e-06 -0.55896093 -2.2272897e-06) triclinic box = (-8.333257 -7.4694943 -5.9840139) to (8.333257 7.4694943 5.9840139) with tilt (-5.3028908e-06 -0.55896093 -2.2278455e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215194 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020203723 estimated relative force accuracy = 6.0842912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.046301427 -3.8239934 -8293.4957 -6705.1858 -6901.5939 0.22697596 -2322.4536 0.13032279 -88.183383 -8185.0439 -6617.5039 -6811.3436 0.22400785 -2292.0835 0.12861859 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 7.4713579015104922831 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 7.4713579015104922831 z final -5.9855068901823482719 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 7.4713579015104922831 z final -5.9855068901823482719 5.9855068901823482719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 7.4713579015104922831 z final -5.9855068901823482719 5.9855068901823482719 xy final -5.3042138595653770788e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 7.4713579015104922831 z final -5.9855068901823482719 5.9855068901823482719 xy final -5.3042138595653770788e-06 xz final -0.55910039184458093509 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3353361563076386886 8.3353361563076386886 y final -7.4713579015104922831 7.4713579015104922831 z final -5.9855068901823482719 5.9855068901823482719 xy final -5.3042138595653770788e-06 xz final -0.55910039184458093509 yz final -2.2284013812743238517e-06 remap Changing box ... triclinic box = (-8.3353362 -7.4694943 -5.9840139) to (8.3353362 7.4694943 5.9840139) with tilt (-5.3028908e-06 -0.55896093 -2.2278455e-06) triclinic box = (-8.3353362 -7.4713579 -5.9840139) to (8.3353362 7.4713579 5.9840139) with tilt (-5.3028908e-06 -0.55896093 -2.2278455e-06) triclinic box = (-8.3353362 -7.4713579 -5.9855069) to (8.3353362 7.4713579 5.9855069) with tilt (-5.3028908e-06 -0.55896093 -2.2278455e-06) triclinic box = (-8.3353362 -7.4713579 -5.9855069) to (8.3353362 7.4713579 5.9855069) with tilt (-5.3042139e-06 -0.55896093 -2.2278455e-06) triclinic box = (-8.3353362 -7.4713579 -5.9855069) to (8.3353362 7.4713579 5.9855069) with tilt (-5.3042139e-06 -0.55910039 -2.2278455e-06) triclinic box = (-8.3353362 -7.4713579 -5.9855069) to (8.3353362 7.4713579 5.9855069) with tilt (-5.3042139e-06 -0.55910039 -2.2284014e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213972 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020217389 estimated relative force accuracy = 6.0884068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.052089146 -3.8239313 -9040.3291 -7449.4811 -7648.8822 0.2266123 -2321.703 0.12949571 -88.181952 -8922.1111 -7352.0663 -7548.8598 0.22364896 -2291.3427 0.12780233 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 7.4732215477817582894 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 7.4732215477817582894 z final -5.9869999076156688034 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 7.4732215477817582894 z final -5.9869999076156688034 5.9869999076156688034 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 7.4732215477817582894 z final -5.9869999076156688034 5.9869999076156688034 xy final -5.3055369361080462618e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 7.4732215477817582894 z final -5.9869999076156688034 5.9869999076156688034 xy final -5.3055369361080462618e-06 xz final -0.55923985315459445733 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3374153122458540821 8.3374153122458540821 y final -7.4732215477817582894 7.4732215477817582894 z final -5.9869999076156688034 5.9869999076156688034 xy final -5.3055369361080462618e-06 xz final -0.55923985315459445733 yz final -2.2289572309578543236e-06 remap Changing box ... triclinic box = (-8.3374153 -7.4713579 -5.9855069) to (8.3374153 7.4713579 5.9855069) with tilt (-5.3042139e-06 -0.55910039 -2.2284014e-06) triclinic box = (-8.3374153 -7.4732215 -5.9855069) to (8.3374153 7.4732215 5.9855069) with tilt (-5.3042139e-06 -0.55910039 -2.2284014e-06) triclinic box = (-8.3374153 -7.4732215 -5.9869999) to (8.3374153 7.4732215 5.9869999) with tilt (-5.3042139e-06 -0.55910039 -2.2284014e-06) triclinic box = (-8.3374153 -7.4732215 -5.9869999) to (8.3374153 7.4732215 5.9869999) with tilt (-5.3055369e-06 -0.55910039 -2.2284014e-06) triclinic box = (-8.3374153 -7.4732215 -5.9869999) to (8.3374153 7.4732215 5.9869999) with tilt (-5.3055369e-06 -0.55923985 -2.2284014e-06) triclinic box = (-8.3374153 -7.4732215 -5.9869999) to (8.3374153 7.4732215 5.9869999) with tilt (-5.3055369e-06 -0.55923985 -2.2289572e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921275 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020231064 estimated relative force accuracy = 6.0925247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.057878294 -3.8238765 -9787.7373 -8196.8891 -8396.1853 0.22792466 -2321.8769 0.13200488 -88.180688 -9659.7457 -8089.7006 -8286.3906 0.22494415 -2291.5144 0.13027869 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 7.475085194053026072 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 7.475085194053026072 z final -5.9884929250489893349 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 7.475085194053026072 z final -5.9884929250489893349 5.9884929250489893349 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 7.475085194053026072 z final -5.9884929250489893349 5.9884929250489893349 xy final -5.306860012650717139e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 7.475085194053026072 z final -5.9884929250489893349 5.9884929250489893349 xy final -5.306860012650717139e-06 xz final -0.5593793144646080906 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3394944681840694756 8.3394944681840694756 y final -7.475085194053026072 7.475085194053026072 z final -5.9884929250489893349 5.9884929250489893349 xy final -5.306860012650717139e-06 xz final -0.5593793144646080906 yz final -2.2295130806413847955e-06 remap Changing box ... triclinic box = (-8.3394945 -7.4732215 -5.9869999) to (8.3394945 7.4732215 5.9869999) with tilt (-5.3055369e-06 -0.55923985 -2.2289572e-06) triclinic box = (-8.3394945 -7.4750852 -5.9869999) to (8.3394945 7.4750852 5.9869999) with tilt (-5.3055369e-06 -0.55923985 -2.2289572e-06) triclinic box = (-8.3394945 -7.4750852 -5.9884929) to (8.3394945 7.4750852 5.9884929) with tilt (-5.3055369e-06 -0.55923985 -2.2289572e-06) triclinic box = (-8.3394945 -7.4750852 -5.9884929) to (8.3394945 7.4750852 5.9884929) with tilt (-5.30686e-06 -0.55923985 -2.2289572e-06) triclinic box = (-8.3394945 -7.4750852 -5.9884929) to (8.3394945 7.4750852 5.9884929) with tilt (-5.30686e-06 -0.55937931 -2.2289572e-06) triclinic box = (-8.3394945 -7.4750852 -5.9884929) to (8.3394945 7.4750852 5.9884929) with tilt (-5.30686e-06 -0.55937931 -2.2295131e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211528 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020244746 estimated relative force accuracy = 6.0966452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.063663296 -3.8238154 -10533.549 -8943.7102 -9141.8321 0.22693366 -2322.163 0.13015923 -88.179278 -10395.804 -8826.7557 -9022.2868 0.2239661 -2291.7967 0.12845717 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 7.4769488403242920782 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 7.4769488403242920782 z final -5.9899859424823089782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 7.4769488403242920782 z final -5.9899859424823089782 5.9899859424823089782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 7.4769488403242920782 z final -5.9899859424823089782 5.9899859424823089782 xy final -5.308183089193387169e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 7.4769488403242920782 z final -5.9899859424823089782 5.9899859424823089782 xy final -5.308183089193387169e-06 xz final -0.55951877577462161284 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.341573624122284869 8.341573624122284869 y final -7.4769488403242920782 7.4769488403242920782 z final -5.9899859424823089782 5.9899859424823089782 xy final -5.308183089193387169e-06 xz final -0.55951877577462161284 yz final -2.2300689303249152675e-06 remap Changing box ... triclinic box = (-8.3415736 -7.4750852 -5.9884929) to (8.3415736 7.4750852 5.9884929) with tilt (-5.30686e-06 -0.55937931 -2.2295131e-06) triclinic box = (-8.3415736 -7.4769488 -5.9884929) to (8.3415736 7.4769488 5.9884929) with tilt (-5.30686e-06 -0.55937931 -2.2295131e-06) triclinic box = (-8.3415736 -7.4769488 -5.9899859) to (8.3415736 7.4769488 5.9899859) with tilt (-5.30686e-06 -0.55937931 -2.2295131e-06) triclinic box = (-8.3415736 -7.4769488 -5.9899859) to (8.3415736 7.4769488 5.9899859) with tilt (-5.3081831e-06 -0.55937931 -2.2295131e-06) triclinic box = (-8.3415736 -7.4769488 -5.9899859) to (8.3415736 7.4769488 5.9899859) with tilt (-5.3081831e-06 -0.55951878 -2.2295131e-06) triclinic box = (-8.3415736 -7.4769488 -5.9899859) to (8.3415736 7.4769488 5.9899859) with tilt (-5.3081831e-06 -0.55951878 -2.2300689e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210306 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020258437 estimated relative force accuracy = 6.1007681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.069452583 -3.8237499 -11279.219 -9689.5906 -9887.3555 0.22671285 -2322.4064 0.12991765 -88.177768 -11131.724 -9562.8824 -9758.0611 0.22374819 -2292.0369 0.12821875 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 7.4788124865955598608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 7.4788124865955598608 z final -5.9914789599156303979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 7.4788124865955598608 z final -5.9914789599156303979 5.9914789599156303979 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 7.4788124865955598608 z final -5.9914789599156303979 5.9914789599156303979 xy final -5.3095061657360580461e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 7.4788124865955598608 z final -5.9914789599156303979 5.9914789599156303979 xy final -5.3095061657360580461e-06 xz final -0.55965823708463535713 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3436527800605020389 8.3436527800605020389 y final -7.4788124865955598608 7.4788124865955598608 z final -5.9914789599156303979 5.9914789599156303979 xy final -5.3095061657360580461e-06 xz final -0.55965823708463535713 yz final -2.2306247800084461629e-06 remap Changing box ... triclinic box = (-8.3436528 -7.4769488 -5.9899859) to (8.3436528 7.4769488 5.9899859) with tilt (-5.3081831e-06 -0.55951878 -2.2300689e-06) triclinic box = (-8.3436528 -7.4788125 -5.9899859) to (8.3436528 7.4788125 5.9899859) with tilt (-5.3081831e-06 -0.55951878 -2.2300689e-06) triclinic box = (-8.3436528 -7.4788125 -5.991479) to (8.3436528 7.4788125 5.991479) with tilt (-5.3081831e-06 -0.55951878 -2.2300689e-06) triclinic box = (-8.3436528 -7.4788125 -5.991479) to (8.3436528 7.4788125 5.991479) with tilt (-5.3095062e-06 -0.55951878 -2.2300689e-06) triclinic box = (-8.3436528 -7.4788125 -5.991479) to (8.3436528 7.4788125 5.991479) with tilt (-5.3095062e-06 -0.55965824 -2.2300689e-06) triclinic box = (-8.3436528 -7.4788125 -5.991479) to (8.3436528 7.4788125 5.991479) with tilt (-5.3095062e-06 -0.55965824 -2.2306248e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209084 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020272135 estimated relative force accuracy = 6.1048934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.075246754 -3.8236786 -12023.656 -10434.52 -10631.587 0.22703076 -2322.7512 0.13007825 -88.176124 -11866.426 -10298.07 -10492.56 0.22406194 -2292.3772 0.12837725 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 7.4806761328668276434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 7.4806761328668276434 z final -5.9929719773489518175 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 7.4806761328668276434 z final -5.9929719773489518175 5.9929719773489518175 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 7.4806761328668276434 z final -5.9929719773489518175 5.9929719773489518175 xy final -5.3108292422787280762e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 7.4806761328668276434 z final -5.9929719773489518175 5.9929719773489518175 xy final -5.3108292422787280762e-06 xz final -0.55979769839464899039 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3457319359987174323 8.3457319359987174323 y final -7.4806761328668276434 7.4806761328668276434 z final -5.9929719773489518175 5.9929719773489518175 xy final -5.3108292422787280762e-06 xz final -0.55979769839464899039 yz final -2.2311806296919770583e-06 remap Changing box ... triclinic box = (-8.3457319 -7.4788125 -5.991479) to (8.3457319 7.4788125 5.991479) with tilt (-5.3095062e-06 -0.55965824 -2.2306248e-06) triclinic box = (-8.3457319 -7.4806761 -5.991479) to (8.3457319 7.4806761 5.991479) with tilt (-5.3095062e-06 -0.55965824 -2.2306248e-06) triclinic box = (-8.3457319 -7.4806761 -5.992972) to (8.3457319 7.4806761 5.992972) with tilt (-5.3095062e-06 -0.55965824 -2.2306248e-06) triclinic box = (-8.3457319 -7.4806761 -5.992972) to (8.3457319 7.4806761 5.992972) with tilt (-5.3108292e-06 -0.55965824 -2.2306248e-06) triclinic box = (-8.3457319 -7.4806761 -5.992972) to (8.3457319 7.4806761 5.992972) with tilt (-5.3108292e-06 -0.5597977 -2.2306248e-06) triclinic box = (-8.3457319 -7.4806761 -5.992972) to (8.3457319 7.4806761 5.992972) with tilt (-5.3108292e-06 -0.5597977 -2.2311806e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207862 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020285842 estimated relative force accuracy = 6.1090212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.081036949 -3.8235996 -12766.675 -11178.928 -11375.029 0.22803335 -2322.0585 0.12935152 -88.174302 -12599.729 -11032.744 -11226.281 0.22505142 -2291.6935 0.12766003 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 7.4825397791380945378 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 7.4825397791380945378 z final -5.9944649947822714608 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 7.4825397791380945378 z final -5.9944649947822714608 5.9944649947822714608 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 7.4825397791380945378 z final -5.9944649947822714608 5.9944649947822714608 xy final -5.3121523188213981063e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 7.4825397791380945378 z final -5.9944649947822714608 5.9944649947822714608 xy final -5.3121523188213981063e-06 xz final -0.55993715970466251264 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3478110919369328258 8.3478110919369328258 y final -7.4825397791380945378 7.4825397791380945378 z final -5.9944649947822714608 5.9944649947822714608 xy final -5.3121523188213981063e-06 xz final -0.55993715970466251264 yz final -2.2317364793755071067e-06 remap Changing box ... triclinic box = (-8.3478111 -7.4806761 -5.992972) to (8.3478111 7.4806761 5.992972) with tilt (-5.3108292e-06 -0.5597977 -2.2311806e-06) triclinic box = (-8.3478111 -7.4825398 -5.992972) to (8.3478111 7.4825398 5.992972) with tilt (-5.3108292e-06 -0.5597977 -2.2311806e-06) triclinic box = (-8.3478111 -7.4825398 -5.994465) to (8.3478111 7.4825398 5.994465) with tilt (-5.3108292e-06 -0.5597977 -2.2311806e-06) triclinic box = (-8.3478111 -7.4825398 -5.994465) to (8.3478111 7.4825398 5.994465) with tilt (-5.3121523e-06 -0.5597977 -2.2311806e-06) triclinic box = (-8.3478111 -7.4825398 -5.994465) to (8.3478111 7.4825398 5.994465) with tilt (-5.3121523e-06 -0.55993716 -2.2311806e-06) triclinic box = (-8.3478111 -7.4825398 -5.994465) to (8.3478111 7.4825398 5.994465) with tilt (-5.3121523e-06 -0.55993716 -2.2317365e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920664 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020299557 estimated relative force accuracy = 6.1131514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.086831949 -3.823503 -13505.571 -11922.613 -12113.811 0.22681772 -2322.2506 0.13002115 -88.172075 -13328.962 -11766.704 -11955.402 0.22385169 -2291.8832 0.1283209 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90576 ave 90576 max 90576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90576 Ave neighs/atom = 419.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 7.4844034254093623204 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 7.4844034254093623204 z final -5.9959580122155928805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 7.4844034254093623204 z final -5.9959580122155928805 5.9959580122155928805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 7.4844034254093623204 z final -5.9959580122155928805 5.9959580122155928805 xy final -5.3134753953640689834e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 7.4844034254093623204 z final -5.9959580122155928805 5.9959580122155928805 xy final -5.3134753953640689834e-06 xz final -0.5600766210146761459 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3498902478751499956 8.3498902478751499956 y final -7.4844034254093623204 7.4844034254093623204 z final -5.9959580122155928805 5.9959580122155928805 xy final -5.3134753953640689834e-06 xz final -0.5600766210146761459 yz final -2.2322923290590380021e-06 remap Changing box ... triclinic box = (-8.3498902 -7.4825398 -5.994465) to (8.3498902 7.4825398 5.994465) with tilt (-5.3121523e-06 -0.55993716 -2.2317365e-06) triclinic box = (-8.3498902 -7.4844034 -5.994465) to (8.3498902 7.4844034 5.994465) with tilt (-5.3121523e-06 -0.55993716 -2.2317365e-06) triclinic box = (-8.3498902 -7.4844034 -5.995958) to (8.3498902 7.4844034 5.995958) with tilt (-5.3121523e-06 -0.55993716 -2.2317365e-06) triclinic box = (-8.3498902 -7.4844034 -5.995958) to (8.3498902 7.4844034 5.995958) with tilt (-5.3134754e-06 -0.55993716 -2.2317365e-06) triclinic box = (-8.3498902 -7.4844034 -5.995958) to (8.3498902 7.4844034 5.995958) with tilt (-5.3134754e-06 -0.56007662 -2.2317365e-06) triclinic box = (-8.3498902 -7.4844034 -5.995958) to (8.3498902 7.4844034 5.995958) with tilt (-5.3134754e-06 -0.56007662 -2.2322923e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205418 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002031328 estimated relative force accuracy = 6.1172841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.09262336 -3.8234197 -14248.633 -12665.629 -12856.725 0.22827666 -2322.4971 0.13208658 -88.170154 -14062.308 -12500.004 -12688.601 0.22529154 -2292.1264 0.13035932 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 7.486267071680630103 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 7.486267071680630103 z final -5.997451029648913412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 7.486267071680630103 z final -5.997451029648913412 5.997451029648913412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 7.486267071680630103 z final -5.997451029648913412 5.997451029648913412 xy final -5.3147984719067398605e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 7.486267071680630103 z final -5.997451029648913412 5.997451029648913412 xy final -5.3147984719067398605e-06 xz final -0.56021608232468989019 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3519694038133653891 8.3519694038133653891 y final -7.486267071680630103 7.486267071680630103 z final -5.997451029648913412 5.997451029648913412 xy final -5.3147984719067398605e-06 xz final -0.56021608232468989019 yz final -2.2328481787425688976e-06 remap Changing box ... triclinic box = (-8.3519694 -7.4844034 -5.995958) to (8.3519694 7.4844034 5.995958) with tilt (-5.3134754e-06 -0.56007662 -2.2322923e-06) triclinic box = (-8.3519694 -7.4862671 -5.995958) to (8.3519694 7.4862671 5.995958) with tilt (-5.3134754e-06 -0.56007662 -2.2322923e-06) triclinic box = (-8.3519694 -7.4862671 -5.997451) to (8.3519694 7.4862671 5.997451) with tilt (-5.3134754e-06 -0.56007662 -2.2322923e-06) triclinic box = (-8.3519694 -7.4862671 -5.997451) to (8.3519694 7.4862671 5.997451) with tilt (-5.3147985e-06 -0.56007662 -2.2322923e-06) triclinic box = (-8.3519694 -7.4862671 -5.997451) to (8.3519694 7.4862671 5.997451) with tilt (-5.3147985e-06 -0.56021608 -2.2322923e-06) triclinic box = (-8.3519694 -7.4862671 -5.997451) to (8.3519694 7.4862671 5.997451) with tilt (-5.3147985e-06 -0.56021608 -2.2328482e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204197 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020327012 estimated relative force accuracy = 6.1214192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.098412275 -3.8233269 -14989.53 -13406.728 -13597.46 0.22662992 -2322.7682 0.12963513 -88.168014 -14793.516 -13231.411 -13419.649 0.22366634 -2292.3939 0.12793993 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90432 ave 90432 max 90432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90432 Ave neighs/atom = 418.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 7.4881307179518961092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 7.4881307179518961092 z final -5.9989440470822330553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 7.4881307179518961092 z final -5.9989440470822330553 5.9989440470822330553 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 7.4881307179518961092 z final -5.9989440470822330553 5.9989440470822330553 xy final -5.3161215484494090435e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 7.4881307179518961092 z final -5.9989440470822330553 5.9989440470822330553 xy final -5.3161215484494090435e-06 xz final -0.56035554363470341244 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3540485597515807825 8.3540485597515807825 y final -7.4881307179518961092 7.4881307179518961092 z final -5.9989440470822330553 5.9989440470822330553 xy final -5.3161215484494090435e-06 xz final -0.56035554363470341244 yz final -2.2334040284260993695e-06 remap Changing box ... triclinic box = (-8.3540486 -7.4862671 -5.997451) to (8.3540486 7.4862671 5.997451) with tilt (-5.3147985e-06 -0.56021608 -2.2328482e-06) triclinic box = (-8.3540486 -7.4881307 -5.997451) to (8.3540486 7.4881307 5.997451) with tilt (-5.3147985e-06 -0.56021608 -2.2328482e-06) triclinic box = (-8.3540486 -7.4881307 -5.998944) to (8.3540486 7.4881307 5.998944) with tilt (-5.3147985e-06 -0.56021608 -2.2328482e-06) triclinic box = (-8.3540486 -7.4881307 -5.998944) to (8.3540486 7.4881307 5.998944) with tilt (-5.3161215e-06 -0.56021608 -2.2328482e-06) triclinic box = (-8.3540486 -7.4881307 -5.998944) to (8.3540486 7.4881307 5.998944) with tilt (-5.3161215e-06 -0.56035554 -2.2328482e-06) triclinic box = (-8.3540486 -7.4881307 -5.998944) to (8.3540486 7.4881307 5.998944) with tilt (-5.3161215e-06 -0.56035554 -2.233404e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202975 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020340751 estimated relative force accuracy = 6.1255568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.10420417 -3.8232336 -15731.091 -14148.224 -14338.9 0.22704001 -2322.9713 0.13043322 -88.165862 -15525.379 -13963.212 -14151.394 0.22407106 -2292.5944 0.12872758 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 7.4899943642231638918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 7.4899943642231638918 z final -6.000437064515554475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 7.4899943642231638918 z final -6.000437064515554475 6.000437064515554475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 7.4899943642231638918 z final -6.000437064515554475 6.000437064515554475 xy final -5.3174446249920799207e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 7.4899943642231638918 z final -6.000437064515554475 6.000437064515554475 xy final -5.3174446249920799207e-06 xz final -0.5604950049447170457 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3561277156897979523 8.3561277156897979523 y final -7.4899943642231638918 7.4899943642231638918 z final -6.000437064515554475 6.000437064515554475 xy final -5.3174446249920799207e-06 xz final -0.5604950049447170457 yz final -2.2339598781096302649e-06 remap Changing box ... triclinic box = (-8.3561277 -7.4881307 -5.998944) to (8.3561277 7.4881307 5.998944) with tilt (-5.3161215e-06 -0.56035554 -2.233404e-06) triclinic box = (-8.3561277 -7.4899944 -5.998944) to (8.3561277 7.4899944 5.998944) with tilt (-5.3161215e-06 -0.56035554 -2.233404e-06) triclinic box = (-8.3561277 -7.4899944 -6.0004371) to (8.3561277 7.4899944 6.0004371) with tilt (-5.3161215e-06 -0.56035554 -2.233404e-06) triclinic box = (-8.3561277 -7.4899944 -6.0004371) to (8.3561277 7.4899944 6.0004371) with tilt (-5.3174446e-06 -0.56035554 -2.233404e-06) triclinic box = (-8.3561277 -7.4899944 -6.0004371) to (8.3561277 7.4899944 6.0004371) with tilt (-5.3174446e-06 -0.560495 -2.233404e-06) triclinic box = (-8.3561277 -7.4899944 -6.0004371) to (8.3561277 7.4899944 6.0004371) with tilt (-5.3174446e-06 -0.560495 -2.2339599e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201753 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020354499 estimated relative force accuracy = 6.1296968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.10999661 -3.8231351 -16471.915 -14888.685 -15079.569 0.2269564 -2323.2388 0.13110088 -88.16359 -16256.516 -14693.989 -14882.377 0.22398855 -2292.8585 0.1293865 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 7.4918580104944307863 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 7.4918580104944307863 z final -6.0019300819488741183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 7.4918580104944307863 z final -6.0019300819488741183 6.0019300819488741183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 7.4918580104944307863 z final -6.0019300819488741183 6.0019300819488741183 xy final -5.3187677015347499507e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 7.4918580104944307863 z final -6.0019300819488741183 6.0019300819488741183 xy final -5.3187677015347499507e-06 xz final -0.56063446625473056795 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3582068716280115694 8.3582068716280115694 y final -7.4918580104944307863 7.4918580104944307863 z final -6.0019300819488741183 6.0019300819488741183 xy final -5.3187677015347499507e-06 xz final -0.56063446625473056795 yz final -2.2345157277931603133e-06 remap Changing box ... triclinic box = (-8.3582069 -7.4899944 -6.0004371) to (8.3582069 7.4899944 6.0004371) with tilt (-5.3174446e-06 -0.560495 -2.2339599e-06) triclinic box = (-8.3582069 -7.491858 -6.0004371) to (8.3582069 7.491858 6.0004371) with tilt (-5.3174446e-06 -0.560495 -2.2339599e-06) triclinic box = (-8.3582069 -7.491858 -6.0019301) to (8.3582069 7.491858 6.0019301) with tilt (-5.3174446e-06 -0.560495 -2.2339599e-06) triclinic box = (-8.3582069 -7.491858 -6.0019301) to (8.3582069 7.491858 6.0019301) with tilt (-5.3187677e-06 -0.560495 -2.2339599e-06) triclinic box = (-8.3582069 -7.491858 -6.0019301) to (8.3582069 7.491858 6.0019301) with tilt (-5.3187677e-06 -0.56063447 -2.2339599e-06) triclinic box = (-8.3582069 -7.491858 -6.0019301) to (8.3582069 7.491858 6.0019301) with tilt (-5.3187677e-06 -0.56063447 -2.2345157e-06) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200532 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020368254 estimated relative force accuracy = 6.1338393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0.11578939 -3.8230326 -17212.024 -15628.719 -15819.556 0.22697595 -2323.4461 0.13069236 -88.161228 -16986.947 -15424.346 -15612.688 0.22400785 -2293.063 0.12898333 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 216.85348252038480155 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 $(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 -8.3124654409872640315 8.3124654409872640315 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 -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 $(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 -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 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 -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 $(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 -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 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 -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final -5.2896600175960033598e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final -5.2896600175960033598e-06 xz final -0.5575663174344311912 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3124654409872640315 8.3124654409872640315 y final -7.4508577925265520037 7.4508577925265520037 z final -5.9690836984158215373 5.9690836984158215373 xy final -5.2896600175960033598e-06 xz final -0.5575663174344311912 yz final -2.2222870347554869666e-06 remap Changing box ... triclinic box = (-8.3124654 -7.491858 -6.0019301) to (8.3124654 7.491858 6.0019301) with tilt (-5.3187677e-06 -0.56063447 -2.2345157e-06) triclinic box = (-8.3124654 -7.4508578 -6.0019301) to (8.3124654 7.4508578 6.0019301) with tilt (-5.3187677e-06 -0.56063447 -2.2345157e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.3187677e-06 -0.56063447 -2.2345157e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.56063447 -2.2345157e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.55756632 -2.2345157e-06) triclinic box = (-8.3124654 -7.4508578 -5.9690837) to (8.3124654 7.4508578 5.9690837) with tilt (-5.28966e-06 -0.55756632 -2.222287e-06) # 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) = 0.2922742 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020067509 estimated relative force accuracy = 6.0432707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3153 0 -3.8242337 -774.08557 815.71589 617.55005 0.22615848 -2321.9718 0.1293458 -88.188924 -763.96306 805.04899 609.47451 0.22320107 -2291.608 0.12765438 3171 0 -3.8242659 -24.289559 27.627039 -0.5029851 0.017935676 -43.811255 -0.00031878697 -88.189667 -23.971931 27.265768 -0.4964077 0.017701136 -43.238347 -0.00031461828 Loop time of 0.165826 on 1 procs for 18 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1889243773498 -88.1896667197782 -88.1896667197782 Force two-norm initial, final = 147.97886 2.9371976 Force max component initial, final = 137.56898 2.5174142 Final line search alpha, max atom move = 3.1033828e-07 7.8125e-07 Iterations, force evaluations = 18 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061481 | 0.061481 | 0.061481 | 0.0 | 37.08 Bond | 0.0028563 | 0.0028563 | 0.0028563 | 0.0 | 1.72 Kspace | 0.03666 | 0.03666 | 0.03666 | 0.0 | 22.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067414 | 0.00067414 | 0.00067414 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.772e-05 | 2.772e-05 | 2.772e-05 | 0.0 | 0.02 Other | | 0.06413 | | | 38.67 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91296 ave 91296 max 91296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91296 Ave neighs/atom = 422.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228557 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020045126 estimated relative force accuracy = 6.0365301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3171 0.044435559 -3.8242659 -25.56657 24.547181 -2.5910589 0.017936027 -42.465981 -0.00032206247 -88.189667 -25.232243 24.226184 -2.5571763 0.017701482 -41.910665 -0.00031785095 3404 0.00080230781 -3.8242936 -1531.8913 -742.92802 -712.51205 0.10101488 -1379.0839 0.056166554 -88.190306 -1511.8591 -733.21295 -703.19472 0.099693935 -1361.05 0.055432079 Loop time of 0.715821 on 1 procs for 233 steps with 216 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 = -88.1896667120876 -88.1903051933237 -88.1903059330834 Force two-norm initial, final = 13.500055 0.23006117 Force max component initial, final = 1.0247083 0.018501658 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 233 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43414 | 0.43414 | 0.43414 | 0.0 | 60.65 Bond | 0.018456 | 0.018456 | 0.018456 | 0.0 | 2.58 Kspace | 0.25706 | 0.25706 | 0.25706 | 0.0 | 35.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047527 | 0.0047527 | 0.0047527 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001404 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 13 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -8.3084504249214621296 variable xhi_orig string $(xhi) variable xhi_orig string 8.3084504249214621296 variable ylo_orig string $(ylo) variable ylo_orig string -7.4543655362076242099 variable yhi_orig string $(yhi) variable yhi_orig string 7.4543655362076242099 variable zlo_orig string $(zlo) variable zlo_orig string -5.9704667059710354593 variable zhi_orig string $(zhi) variable zhi_orig string 5.9704667059710354593 variable xy_orig string $(xy) variable xy_orig string -2.3880577513298784689e-06 variable xz_orig string $(xz) variable xz_orig string -0.58582869993378761109 variable yz_orig string $(yz) variable yz_orig string -9.072234109362862666e-07 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 -8.26690817279685497 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 7.4170937085265862265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 7.4170937085265862265 z final -5.9406143724411801799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 7.4170937085265862265 z final -5.9406143724411801799 5.9406143724411801799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 7.4170937085265862265 z final -5.9406143724411801799 5.9406143724411801799 xy final -2.3761174625732291528e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 7.4170937085265862265 z final -5.9406143724411801799 5.9406143724411801799 xy final -2.3761174625732291528e-06 xz final -0.5828995564341186153 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.26690817279685497 8.26690817279685497 y final -7.4170937085265862265 7.4170937085265862265 z final -5.9406143724411801799 5.9406143724411801799 xy final -2.3761174625732291528e-06 xz final -0.5828995564341186153 yz final -9.0268729388160482785e-07 remap Changing box ... triclinic box = (-8.2669082 -7.4543655 -5.9704667) to (8.2669082 7.4543655 5.9704667) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.2669082 -7.4170937 -5.9704667) to (8.2669082 7.4170937 5.9704667) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.2669082 -7.4170937 -5.9406144) to (8.2669082 7.4170937 5.9406144) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.2669082 -7.4170937 -5.9406144) to (8.2669082 7.4170937 5.9406144) with tilt (-2.3761175e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.2669082 -7.4170937 -5.9406144) to (8.2669082 7.4170937 5.9406144) with tilt (-2.3761175e-06 -0.58289956 -9.0722341e-07) triclinic box = (-8.2669082 -7.4170937 -5.9406144) to (8.2669082 7.4170937 5.9406144) with tilt (-2.3761175e-06 -0.58289956 -9.0268729e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29253009 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019775597 estimated relative force accuracy = 5.9553624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.11552207 -3.8234806 13718.759 14522.716 14544.179 0.10129763 -1389.1392 0.056695777 -88.171559 13539.362 14332.807 14353.988 0.099972992 -1370.9738 0.055954382 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92736 ave 92736 max 92736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92736 Ave neighs/atom = 429.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14075.385755202487417 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 -8.2689852854030849727 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 7.4189572999106374596 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 7.4189572999106374596 z final -5.9421069891176729882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 7.4189572999106374596 z final -5.9421069891176729882 5.9421069891176729882 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 7.4189572999106374596 z final -5.9421069891176729882 5.9421069891176729882 xy final -2.3767144770110613433e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 7.4189572999106374596 z final -5.9421069891176729882 5.9421069891176729882 xy final -2.3767144770110613433e-06 xz final -0.5830460136091021317 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2689852854030849727 8.2689852854030849727 y final -7.4189572999106374596 7.4189572999106374596 z final -5.9421069891176729882 5.9421069891176729882 xy final -2.3767144770110613433e-06 xz final -0.5830460136091021317 yz final -9.029140997343388892e-07 remap Changing box ... triclinic box = (-8.2689853 -7.4170937 -5.9406144) to (8.2689853 7.4170937 5.9406144) with tilt (-2.3761175e-06 -0.58289956 -9.0268729e-07) triclinic box = (-8.2689853 -7.4189573 -5.9406144) to (8.2689853 7.4189573 5.9406144) with tilt (-2.3761175e-06 -0.58289956 -9.0268729e-07) triclinic box = (-8.2689853 -7.4189573 -5.942107) to (8.2689853 7.4189573 5.942107) with tilt (-2.3761175e-06 -0.58289956 -9.0268729e-07) triclinic box = (-8.2689853 -7.4189573 -5.942107) to (8.2689853 7.4189573 5.942107) with tilt (-2.3767145e-06 -0.58289956 -9.0268729e-07) triclinic box = (-8.2689853 -7.4189573 -5.942107) to (8.2689853 7.4189573 5.942107) with tilt (-2.3767145e-06 -0.58304601 -9.0268729e-07) triclinic box = (-8.2689853 -7.4189573 -5.942107) to (8.2689853 7.4189573 5.942107) with tilt (-2.3767145e-06 -0.58304601 -9.029141e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29251786 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019788997 estimated relative force accuracy = 5.9593975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.10974945 -3.8235683 12948.585 13751.744 13773.701 0.10170746 -1388.6372 0.056948044 -88.17358 12779.26 13571.916 13593.586 0.10037746 -1370.4784 0.05620335 Loop time of 4.6e-07 on 1 procs for 0 steps with 216 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92736 ave 92736 max 92736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92736 Ave neighs/atom = 429.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13314.920426750406477 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 -8.2710623980093167518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 7.420820891294690469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 7.420820891294690469 z final -5.9435996057941657966 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 7.420820891294690469 z final -5.9435996057941657966 5.9435996057941657966 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 7.420820891294690469 z final -5.9435996057941657966 5.9435996057941657966 xy final -2.3773114914488939573e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 7.420820891294690469 z final -5.9435996057941657966 5.9435996057941657966 xy final -2.3773114914488939573e-06 xz final -0.58319247078408564811 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2710623980093167518 8.2710623980093167518 y final -7.420820891294690469 7.420820891294690469 z final -5.9435996057941657966 5.9435996057941657966 xy final -2.3773114914488939573e-06 xz final -0.58319247078408564811 yz final -9.0314090558707305643e-07 remap Changing box ... triclinic box = (-8.2710624 -7.4189573 -5.942107) to (8.2710624 7.4189573 5.942107) with tilt (-2.3767145e-06 -0.58304601 -9.029141e-07) triclinic box = (-8.2710624 -7.4208209 -5.942107) to (8.2710624 7.4208209 5.942107) with tilt (-2.3767145e-06 -0.58304601 -9.029141e-07) triclinic box = (-8.2710624 -7.4208209 -5.9435996) to (8.2710624 7.4208209 5.9435996) with tilt (-2.3767145e-06 -0.58304601 -9.029141e-07) triclinic box = (-8.2710624 -7.4208209 -5.9435996) to (8.2710624 7.4208209 5.9435996) with tilt (-2.3773115e-06 -0.58304601 -9.029141e-07) triclinic box = (-8.2710624 -7.4208209 -5.9435996) to (8.2710624 7.4208209 5.9435996) with tilt (-2.3773115e-06 -0.58319247 -9.029141e-07) triclinic box = (-8.2710624 -7.4208209 -5.9435996) to (8.2710624 7.4208209 5.9435996) with tilt (-2.3773115e-06 -0.58319247 -9.0314091e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29250563 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019802404 estimated relative force accuracy = 5.9634352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.10397641 -3.8236482 12180.312 12981.973 13004.714 0.10083577 -1387.4491 0.055515401 -88.175423 12021.033 12812.211 12834.655 0.099517168 -1369.3058 0.05478944 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12555.966547668260318 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 -8.2731395106155467545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 7.422684482678741702 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 7.422684482678741702 z final -5.945092222470658605 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 7.422684482678741702 z final -5.945092222470658605 5.945092222470658605 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 7.422684482678741702 z final -5.945092222470658605 5.945092222470658605 xy final -2.3779085058867265714e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 7.422684482678741702 z final -5.945092222470658605 5.945092222470658605 xy final -2.3779085058867265714e-06 xz final -0.58333892795906905349 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2731395106155467545 8.2731395106155467545 y final -7.422684482678741702 7.422684482678741702 z final -5.945092222470658605 5.945092222470658605 xy final -2.3779085058867265714e-06 xz final -0.58333892795906905349 yz final -9.0336771143980711778e-07 remap Changing box ... triclinic box = (-8.2731395 -7.4208209 -5.9435996) to (8.2731395 7.4208209 5.9435996) with tilt (-2.3773115e-06 -0.58319247 -9.0314091e-07) triclinic box = (-8.2731395 -7.4226845 -5.9435996) to (8.2731395 7.4226845 5.9435996) with tilt (-2.3773115e-06 -0.58319247 -9.0314091e-07) triclinic box = (-8.2731395 -7.4226845 -5.9450922) to (8.2731395 7.4226845 5.9450922) with tilt (-2.3773115e-06 -0.58319247 -9.0314091e-07) triclinic box = (-8.2731395 -7.4226845 -5.9450922) to (8.2731395 7.4226845 5.9450922) with tilt (-2.3779085e-06 -0.58319247 -9.0314091e-07) triclinic box = (-8.2731395 -7.4226845 -5.9450922) to (8.2731395 7.4226845 5.9450922) with tilt (-2.3779085e-06 -0.58333893 -9.0314091e-07) triclinic box = (-8.2731395 -7.4226845 -5.9450922) to (8.2731395 7.4226845 5.9450922) with tilt (-2.3779085e-06 -0.58333893 -9.0336771e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2924934 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001981582 estimated relative force accuracy = 5.9674752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.098202632 -3.8237273 11411.571 12212.484 12235.697 0.10099407 -1386.988 0.056380075 -88.177247 11262.345 12052.785 12075.694 0.099673396 -1368.8507 0.055642808 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11796.941364993414027 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 -8.2752166232217767572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 7.4245480740627938232 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 7.4245480740627938232 z final -5.9465848391471514134 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 7.4245480740627938232 z final -5.9465848391471514134 5.9465848391471514134 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 7.4245480740627938232 z final -5.9465848391471514134 5.9465848391471514134 xy final -2.3785055203245587619e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 7.4245480740627938232 z final -5.9465848391471514134 5.9465848391471514134 xy final -2.3785055203245587619e-06 xz final -0.58348538513405245887 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2752166232217767572 8.2752166232217767572 y final -7.4245480740627938232 7.4245480740627938232 z final -5.9465848391471514134 5.9465848391471514134 xy final -2.3785055203245587619e-06 xz final -0.58348538513405245887 yz final -9.0359451729254107325e-07 remap Changing box ... triclinic box = (-8.2752166 -7.4226845 -5.9450922) to (8.2752166 7.4226845 5.9450922) with tilt (-2.3779085e-06 -0.58333893 -9.0336771e-07) triclinic box = (-8.2752166 -7.4245481 -5.9450922) to (8.2752166 7.4245481 5.9450922) with tilt (-2.3779085e-06 -0.58333893 -9.0336771e-07) triclinic box = (-8.2752166 -7.4245481 -5.9465848) to (8.2752166 7.4245481 5.9465848) with tilt (-2.3779085e-06 -0.58333893 -9.0336771e-07) triclinic box = (-8.2752166 -7.4245481 -5.9465848) to (8.2752166 7.4245481 5.9465848) with tilt (-2.3785055e-06 -0.58333893 -9.0336771e-07) triclinic box = (-8.2752166 -7.4245481 -5.9465848) to (8.2752166 7.4245481 5.9465848) with tilt (-2.3785055e-06 -0.58348539 -9.0336771e-07) triclinic box = (-8.2752166 -7.4245481 -5.9465848) to (8.2752166 7.4245481 5.9465848) with tilt (-2.3785055e-06 -0.58348539 -9.0359452e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29248117 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019829243 estimated relative force accuracy = 5.9715178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.092424981 -3.8237978 10644.732 11444.06 11468.531 0.10130602 -1386.4458 0.05654992 -88.178873 10505.533 11294.409 11318.56 0.099981268 -1368.3157 0.055810432 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11039.500676860639942 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 -8.2772937358280067599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 7.4264116654468450562 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 7.4264116654468450562 z final -5.9480774558236442218 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 7.4264116654468450562 z final -5.9480774558236442218 5.9480774558236442218 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 7.4264116654468450562 z final -5.9480774558236442218 5.9480774558236442218 xy final -2.3791025347623913759e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 7.4264116654468450562 z final -5.9480774558236442218 5.9480774558236442218 xy final -2.3791025347623913759e-06 xz final -0.58363184230903586425 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2772937358280067599 8.2772937358280067599 y final -7.4264116654468450562 7.4264116654468450562 z final -5.9480774558236442218 5.9480774558236442218 xy final -2.3791025347623913759e-06 xz final -0.58363184230903586425 yz final -9.038213231452751346e-07 remap Changing box ... triclinic box = (-8.2772937 -7.4245481 -5.9465848) to (8.2772937 7.4245481 5.9465848) with tilt (-2.3785055e-06 -0.58348539 -9.0359452e-07) triclinic box = (-8.2772937 -7.4264117 -5.9465848) to (8.2772937 7.4264117 5.9465848) with tilt (-2.3785055e-06 -0.58348539 -9.0359452e-07) triclinic box = (-8.2772937 -7.4264117 -5.9480775) to (8.2772937 7.4264117 5.9480775) with tilt (-2.3785055e-06 -0.58348539 -9.0359452e-07) triclinic box = (-8.2772937 -7.4264117 -5.9480775) to (8.2772937 7.4264117 5.9480775) with tilt (-2.3791025e-06 -0.58348539 -9.0359452e-07) triclinic box = (-8.2772937 -7.4264117 -5.9480775) to (8.2772937 7.4264117 5.9480775) with tilt (-2.3791025e-06 -0.58363184 -9.0359452e-07) triclinic box = (-8.2772937 -7.4264117 -5.9480775) to (8.2772937 7.4264117 5.9480775) with tilt (-2.3791025e-06 -0.58363184 -9.0382132e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29246894 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019842675 estimated relative force accuracy = 5.9755627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.086650666 -3.823859 9879.7175 10677.86 10703.626 0.10116416 -1386.6262 0.054102585 -88.180284 9750.5231 10538.229 10563.658 0.099841268 -1368.4937 0.0533951 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10284.136547404805242 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 -8.2793708484342367626 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 7.4282752568308980656 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 7.4282752568308980656 z final -5.9495700725001370301 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 7.4282752568308980656 z final -5.9495700725001370301 5.9495700725001370301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 7.4282752568308980656 z final -5.9495700725001370301 5.9495700725001370301 xy final -2.3796995492002239899e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 7.4282752568308980656 z final -5.9495700725001370301 5.9495700725001370301 xy final -2.3796995492002239899e-06 xz final -0.58377829948401938065 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2793708484342367626 8.2793708484342367626 y final -7.4282752568308980656 7.4282752568308980656 z final -5.9495700725001370301 5.9495700725001370301 xy final -2.3796995492002239899e-06 xz final -0.58377829948401938065 yz final -9.0404812899800930183e-07 remap Changing box ... triclinic box = (-8.2793708 -7.4264117 -5.9480775) to (8.2793708 7.4264117 5.9480775) with tilt (-2.3791025e-06 -0.58363184 -9.0382132e-07) triclinic box = (-8.2793708 -7.4282753 -5.9480775) to (8.2793708 7.4282753 5.9480775) with tilt (-2.3791025e-06 -0.58363184 -9.0382132e-07) triclinic box = (-8.2793708 -7.4282753 -5.9495701) to (8.2793708 7.4282753 5.9495701) with tilt (-2.3791025e-06 -0.58363184 -9.0382132e-07) triclinic box = (-8.2793708 -7.4282753 -5.9495701) to (8.2793708 7.4282753 5.9495701) with tilt (-2.3796995e-06 -0.58363184 -9.0382132e-07) triclinic box = (-8.2793708 -7.4282753 -5.9495701) to (8.2793708 7.4282753 5.9495701) with tilt (-2.3796995e-06 -0.5837783 -9.0382132e-07) triclinic box = (-8.2793708 -7.4282753 -5.9495701) to (8.2793708 7.4282753 5.9495701) with tilt (-2.3796995e-06 -0.5837783 -9.0404813e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29245671 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019856115 estimated relative force accuracy = 5.9796101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.080874998 -3.8239225 9113.3926 9910.8522 9937.0506 0.10052158 -1386.2132 0.055416354 -88.181749 8994.2192 9781.2507 9807.1064 0.09920709 -1368.086 0.054691689 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 429 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9527.5254391894814034 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 -8.2814479610404667653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 7.4301388482149492987 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 7.4301388482149492987 z final -5.9510626891766298385 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 7.4301388482149492987 z final -5.9510626891766298385 5.9510626891766298385 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 7.4301388482149492987 z final -5.9510626891766298385 5.9510626891766298385 xy final -2.380296563638056604e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 7.4301388482149492987 z final -5.9510626891766298385 5.9510626891766298385 xy final -2.380296563638056604e-06 xz final -0.58392475665900278603 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2814479610404667653 8.2814479610404667653 y final -7.4301388482149492987 7.4301388482149492987 z final -5.9510626891766298385 5.9510626891766298385 xy final -2.380296563638056604e-06 xz final -0.58392475665900278603 yz final -9.0427493485074336318e-07 remap Changing box ... triclinic box = (-8.281448 -7.4282753 -5.9495701) to (8.281448 7.4282753 5.9495701) with tilt (-2.3796995e-06 -0.5837783 -9.0404813e-07) triclinic box = (-8.281448 -7.4301388 -5.9495701) to (8.281448 7.4301388 5.9495701) with tilt (-2.3796995e-06 -0.5837783 -9.0404813e-07) triclinic box = (-8.281448 -7.4301388 -5.9510627) to (8.281448 7.4301388 5.9510627) with tilt (-2.3796995e-06 -0.5837783 -9.0404813e-07) triclinic box = (-8.281448 -7.4301388 -5.9510627) to (8.281448 7.4301388 5.9510627) with tilt (-2.3802966e-06 -0.5837783 -9.0404813e-07) triclinic box = (-8.281448 -7.4301388 -5.9510627) to (8.281448 7.4301388 5.9510627) with tilt (-2.3802966e-06 -0.58392476 -9.0404813e-07) triclinic box = (-8.281448 -7.4301388 -5.9510627) to (8.281448 7.4301388 5.9510627) with tilt (-2.3802966e-06 -0.58392476 -9.0427493e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29244448 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019869563 estimated relative force accuracy = 5.9836599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.075097431 -3.8239774 8349.2002 9145.9891 9172.1721 0.10237738 -1385.0681 0.054489346 -88.183014 8240.02 9026.3894 9052.2301 0.10103861 -1366.9559 0.053776803 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92160 ave 92160 max 92160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92160 Ave neighs/atom = 426.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8772.8798172691931541 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 -8.2835250736466985444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 7.4320024395990014199 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 7.4320024395990014199 z final -5.9525553058531226469 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 7.4320024395990014199 z final -5.9525553058531226469 5.9525553058531226469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 7.4320024395990014199 z final -5.9525553058531226469 5.9525553058531226469 xy final -2.3808935780758887945e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 7.4320024395990014199 z final -5.9525553058531226469 5.9525553058531226469 xy final -2.3808935780758887945e-06 xz final -0.58407121383398619141 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2835250736466985444 8.2835250736466985444 y final -7.4320024395990014199 7.4320024395990014199 z final -5.9525553058531226469 5.9525553058531226469 xy final -2.3808935780758887945e-06 xz final -0.58407121383398619141 yz final -9.0450174070347742452e-07 remap Changing box ... triclinic box = (-8.2835251 -7.4301388 -5.9510627) to (8.2835251 7.4301388 5.9510627) with tilt (-2.3802966e-06 -0.58392476 -9.0427493e-07) triclinic box = (-8.2835251 -7.4320024 -5.9510627) to (8.2835251 7.4320024 5.9510627) with tilt (-2.3802966e-06 -0.58392476 -9.0427493e-07) triclinic box = (-8.2835251 -7.4320024 -5.9525553) to (8.2835251 7.4320024 5.9525553) with tilt (-2.3802966e-06 -0.58392476 -9.0427493e-07) triclinic box = (-8.2835251 -7.4320024 -5.9525553) to (8.2835251 7.4320024 5.9525553) with tilt (-2.3808936e-06 -0.58392476 -9.0427493e-07) triclinic box = (-8.2835251 -7.4320024 -5.9525553) to (8.2835251 7.4320024 5.9525553) with tilt (-2.3808936e-06 -0.58407121 -9.0427493e-07) triclinic box = (-8.2835251 -7.4320024 -5.9525553) to (8.2835251 7.4320024 5.9525553) with tilt (-2.3808936e-06 -0.58407121 -9.0450174e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29243226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019883019 estimated relative force accuracy = 5.9877122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.069321954 -3.8240313 7584.3935 8380.5443 8407.1238 0.10074484 -1384.6704 0.056008249 -88.184257 7485.2144 8270.9542 8297.1861 0.099427431 -1366.5634 0.055275844 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92016 ave 92016 max 92016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92016 Ave neighs/atom = 426 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8017.7848768816293159 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 -8.2856021862529285471 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 7.4338660309830526529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 7.4338660309830526529 z final -5.9540479225296145671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 7.4338660309830526529 z final -5.9540479225296145671 5.9540479225296145671 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 7.4338660309830526529 z final -5.9540479225296145671 5.9540479225296145671 xy final -2.3814905925137214085e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 7.4338660309830526529 z final -5.9540479225296145671 5.9540479225296145671 xy final -2.3814905925137214085e-06 xz final -0.58421767100896970781 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2856021862529285471 8.2856021862529285471 y final -7.4338660309830526529 7.4338660309830526529 z final -5.9540479225296145671 5.9540479225296145671 xy final -2.3814905925137214085e-06 xz final -0.58421767100896970781 yz final -9.0472854655621148587e-07 remap Changing box ... triclinic box = (-8.2856022 -7.4320024 -5.9525553) to (8.2856022 7.4320024 5.9525553) with tilt (-2.3808936e-06 -0.58407121 -9.0450174e-07) triclinic box = (-8.2856022 -7.433866 -5.9525553) to (8.2856022 7.433866 5.9525553) with tilt (-2.3808936e-06 -0.58407121 -9.0450174e-07) triclinic box = (-8.2856022 -7.433866 -5.9540479) to (8.2856022 7.433866 5.9540479) with tilt (-2.3808936e-06 -0.58407121 -9.0450174e-07) triclinic box = (-8.2856022 -7.433866 -5.9540479) to (8.2856022 7.433866 5.9540479) with tilt (-2.3814906e-06 -0.58407121 -9.0450174e-07) triclinic box = (-8.2856022 -7.433866 -5.9540479) to (8.2856022 7.433866 5.9540479) with tilt (-2.3814906e-06 -0.58421767 -9.0450174e-07) triclinic box = (-8.2856022 -7.433866 -5.9540479) to (8.2856022 7.433866 5.9540479) with tilt (-2.3814906e-06 -0.58421767 -9.0472855e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29242003 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019896484 estimated relative force accuracy = 5.9917669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.063545982 -3.8240802 6820.4019 7615.6868 7642.8416 0.10034134 -1384.1843 0.054618898 -88.185385 6731.2133 7516.0985 7542.8982 0.099029202 -1366.0837 0.053904661 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91944 ave 91944 max 91944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91944 Ave neighs/atom = 425.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7263.4033376915012923 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 -8.2876792988591585498 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 7.4357296223671056623 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 7.4357296223671056623 z final -5.9555405392061082637 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 7.4357296223671056623 z final -5.9555405392061082637 5.9555405392061082637 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 7.4357296223671056623 z final -5.9555405392061082637 5.9555405392061082637 xy final -2.3820876069515540226e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 7.4357296223671056623 z final -5.9555405392061082637 5.9555405392061082637 xy final -2.3820876069515540226e-06 xz final -0.58436412818395322422 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2876792988591585498 8.2876792988591585498 y final -7.4357296223671056623 7.4357296223671056623 z final -5.9555405392061082637 5.9555405392061082637 xy final -2.3820876069515540226e-06 xz final -0.58436412818395322422 yz final -9.0495535240894554722e-07 remap Changing box ... triclinic box = (-8.2876793 -7.433866 -5.9540479) to (8.2876793 7.433866 5.9540479) with tilt (-2.3814906e-06 -0.58421767 -9.0472855e-07) triclinic box = (-8.2876793 -7.4357296 -5.9540479) to (8.2876793 7.4357296 5.9540479) with tilt (-2.3814906e-06 -0.58421767 -9.0472855e-07) triclinic box = (-8.2876793 -7.4357296 -5.9555405) to (8.2876793 7.4357296 5.9555405) with tilt (-2.3814906e-06 -0.58421767 -9.0472855e-07) triclinic box = (-8.2876793 -7.4357296 -5.9555405) to (8.2876793 7.4357296 5.9555405) with tilt (-2.3820876e-06 -0.58421767 -9.0472855e-07) triclinic box = (-8.2876793 -7.4357296 -5.9555405) to (8.2876793 7.4357296 5.9555405) with tilt (-2.3820876e-06 -0.58436413 -9.0472855e-07) triclinic box = (-8.2876793 -7.4357296 -5.9555405) to (8.2876793 7.4357296 5.9555405) with tilt (-2.3820876e-06 -0.58436413 -9.0495535e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2924078 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019909956 estimated relative force accuracy = 5.9958241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.057768952 -3.8241252 6056.9835 6851.7031 6879.2203 0.100689 -1383.844 0.055923691 -88.186423 5977.7779 6762.1052 6789.2626 0.099372318 -1365.7478 0.055192392 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6509.7152259348422376 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 -8.2897564114653885525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 7.4375932137511568953 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 7.4375932137511568953 z final -5.9570331558826010721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 7.4375932137511568953 z final -5.9570331558826010721 5.9570331558826010721 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 7.4375932137511568953 z final -5.9570331558826010721 5.9570331558826010721 xy final -2.3826846213893862131e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 7.4375932137511568953 z final -5.9570331558826010721 5.9570331558826010721 xy final -2.3826846213893862131e-06 xz final -0.5845105853589366296 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2897564114653885525 8.2897564114653885525 y final -7.4375932137511568953 7.4375932137511568953 z final -5.9570331558826010721 5.9570331558826010721 xy final -2.3826846213893862131e-06 xz final -0.5845105853589366296 yz final -9.0518215826167960857e-07 remap Changing box ... triclinic box = (-8.2897564 -7.4357296 -5.9555405) to (8.2897564 7.4357296 5.9555405) with tilt (-2.3820876e-06 -0.58436413 -9.0495535e-07) triclinic box = (-8.2897564 -7.4375932 -5.9555405) to (8.2897564 7.4375932 5.9555405) with tilt (-2.3820876e-06 -0.58436413 -9.0495535e-07) triclinic box = (-8.2897564 -7.4375932 -5.9570332) to (8.2897564 7.4375932 5.9570332) with tilt (-2.3820876e-06 -0.58436413 -9.0495535e-07) triclinic box = (-8.2897564 -7.4375932 -5.9570332) to (8.2897564 7.4375932 5.9570332) with tilt (-2.3826846e-06 -0.58436413 -9.0495535e-07) triclinic box = (-8.2897564 -7.4375932 -5.9570332) to (8.2897564 7.4375932 5.9570332) with tilt (-2.3826846e-06 -0.58451059 -9.0495535e-07) triclinic box = (-8.2897564 -7.4375932 -5.9570332) to (8.2897564 7.4375932 5.9570332) with tilt (-2.3826846e-06 -0.58451059 -9.0518216e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29239558 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019923436 estimated relative force accuracy = 5.9998837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.05199316 -3.8241627 5294.8704 6089.7832 6116.7735 0.10116137 -1383.2809 0.053937903 -88.187287 5225.6308 6010.1487 6036.7861 0.099838508 -1365.1922 0.053232572 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91656 ave 91656 max 91656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91656 Ave neighs/atom = 424.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5757.5218653820611507 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 -8.2918335240716185552 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 7.4394568051352090166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 7.4394568051352090166 z final -5.9585257725590929923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 7.4394568051352090166 z final -5.9585257725590929923 5.9585257725590929923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 7.4394568051352090166 z final -5.9585257725590929923 5.9585257725590929923 xy final -2.3832816358272188271e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 7.4394568051352090166 z final -5.9585257725590929923 5.9585257725590929923 xy final -2.3832816358272188271e-06 xz final -0.58465704253392003498 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2918335240716185552 8.2918335240716185552 y final -7.4394568051352090166 7.4394568051352090166 z final -5.9585257725590929923 5.9585257725590929923 xy final -2.3832816358272188271e-06 xz final -0.58465704253392003498 yz final -9.0540896411441366992e-07 remap Changing box ... triclinic box = (-8.2918335 -7.4375932 -5.9570332) to (8.2918335 7.4375932 5.9570332) with tilt (-2.3826846e-06 -0.58451059 -9.0518216e-07) triclinic box = (-8.2918335 -7.4394568 -5.9570332) to (8.2918335 7.4394568 5.9570332) with tilt (-2.3826846e-06 -0.58451059 -9.0518216e-07) triclinic box = (-8.2918335 -7.4394568 -5.9585258) to (8.2918335 7.4394568 5.9585258) with tilt (-2.3826846e-06 -0.58451059 -9.0518216e-07) triclinic box = (-8.2918335 -7.4394568 -5.9585258) to (8.2918335 7.4394568 5.9585258) with tilt (-2.3832816e-06 -0.58451059 -9.0518216e-07) triclinic box = (-8.2918335 -7.4394568 -5.9585258) to (8.2918335 7.4394568 5.9585258) with tilt (-2.3832816e-06 -0.58465704 -9.0518216e-07) triclinic box = (-8.2918335 -7.4394568 -5.9585258) to (8.2918335 7.4394568 5.9585258) with tilt (-2.3832816e-06 -0.58465704 -9.0540896e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29238335 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019936925 estimated relative force accuracy = 6.0039457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.046216076 -3.8241961 4533.3592 5327.4087 5354.9269 0.1013858 -1382.7272 0.055180237 -88.188057 4474.0776 5257.7436 5284.902 0.10006 -1364.6457 0.05445866 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5005.5744046354957391 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 -8.293910636677848558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 7.4413203965192602496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 7.4413203965192602496 z final -5.9600183892355858006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 7.4413203965192602496 z final -5.9600183892355858006 5.9600183892355858006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 7.4413203965192602496 z final -5.9600183892355858006 5.9600183892355858006 xy final -2.3838786502650510176e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 7.4413203965192602496 z final -5.9600183892355858006 5.9600183892355858006 xy final -2.3838786502650510176e-06 xz final -0.58480349970890344036 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.293910636677848558 8.293910636677848558 y final -7.4413203965192602496 7.4413203965192602496 z final -5.9600183892355858006 5.9600183892355858006 xy final -2.3838786502650510176e-06 xz final -0.58480349970890344036 yz final -9.0563576996714773127e-07 remap Changing box ... triclinic box = (-8.2939106 -7.4394568 -5.9585258) to (8.2939106 7.4394568 5.9585258) with tilt (-2.3832816e-06 -0.58465704 -9.0540896e-07) triclinic box = (-8.2939106 -7.4413204 -5.9585258) to (8.2939106 7.4413204 5.9585258) with tilt (-2.3832816e-06 -0.58465704 -9.0540896e-07) triclinic box = (-8.2939106 -7.4413204 -5.9600184) to (8.2939106 7.4413204 5.9600184) with tilt (-2.3832816e-06 -0.58465704 -9.0540896e-07) triclinic box = (-8.2939106 -7.4413204 -5.9600184) to (8.2939106 7.4413204 5.9600184) with tilt (-2.3838787e-06 -0.58465704 -9.0540896e-07) triclinic box = (-8.2939106 -7.4413204 -5.9600184) to (8.2939106 7.4413204 5.9600184) with tilt (-2.3838787e-06 -0.5848035 -9.0540896e-07) triclinic box = (-8.2939106 -7.4413204 -5.9600184) to (8.2939106 7.4413204 5.9600184) with tilt (-2.3838787e-06 -0.5848035 -9.0563577e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29237113 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019950422 estimated relative force accuracy = 6.0080102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.04043814 -3.8242263 3772.3006 4565.7265 4593.6364 0.10010112 -1382.3466 0.05466599 -88.188753 3722.9713 4506.0217 4533.5667 0.098792127 -1364.2701 0.053951137 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4254.1865316250869 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 -8.295987749284080337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 7.443183987903313259 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 7.443183987903313259 z final -5.9615110059120794972 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 7.443183987903313259 z final -5.9615110059120794972 5.9615110059120794972 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 7.443183987903313259 z final -5.9615110059120794972 5.9615110059120794972 xy final -2.3844756647028836317e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 7.443183987903313259 z final -5.9615110059120794972 5.9615110059120794972 xy final -2.3844756647028836317e-06 xz final -0.58494995688388695676 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.295987749284080337 8.295987749284080337 y final -7.443183987903313259 7.443183987903313259 z final -5.9615110059120794972 5.9615110059120794972 xy final -2.3844756647028836317e-06 xz final -0.58494995688388695676 yz final -9.058625758198818985e-07 remap Changing box ... triclinic box = (-8.2959877 -7.4413204 -5.9600184) to (8.2959877 7.4413204 5.9600184) with tilt (-2.3838787e-06 -0.5848035 -9.0563577e-07) triclinic box = (-8.2959877 -7.443184 -5.9600184) to (8.2959877 7.443184 5.9600184) with tilt (-2.3838787e-06 -0.5848035 -9.0563577e-07) triclinic box = (-8.2959877 -7.443184 -5.961511) to (8.2959877 7.443184 5.961511) with tilt (-2.3838787e-06 -0.5848035 -9.0563577e-07) triclinic box = (-8.2959877 -7.443184 -5.961511) to (8.2959877 7.443184 5.961511) with tilt (-2.3844757e-06 -0.5848035 -9.0563577e-07) triclinic box = (-8.2959877 -7.443184 -5.961511) to (8.2959877 7.443184 5.961511) with tilt (-2.3844757e-06 -0.58494996 -9.0563577e-07) triclinic box = (-8.2959877 -7.443184 -5.961511) to (8.2959877 7.443184 5.961511) with tilt (-2.3844757e-06 -0.58494996 -9.0586258e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2923589 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019963927 estimated relative force accuracy = 6.0120772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.034659802 -3.8242518 3012.008 3804.7732 3833.1302 0.10044029 -1381.9906 0.054380166 -88.189343 2972.6208 3755.0192 3783.0054 0.099126856 -1363.9187 0.053669051 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3503.5484493007020319 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 -8.2980648618903103397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 7.445047579287364492 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 7.445047579287364492 z final -5.9630036225885714174 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 7.445047579287364492 z final -5.9630036225885714174 5.9630036225885714174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 7.445047579287364492 z final -5.9630036225885714174 5.9630036225885714174 xy final -2.3850726791407162457e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 7.445047579287364492 z final -5.9630036225885714174 5.9630036225885714174 xy final -2.3850726791407162457e-06 xz final -0.58509641405887036214 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.2980648618903103397 8.2980648618903103397 y final -7.445047579287364492 7.445047579287364492 z final -5.9630036225885714174 5.9630036225885714174 xy final -2.3850726791407162457e-06 xz final -0.58509641405887036214 yz final -9.0608938167261595985e-07 remap Changing box ... triclinic box = (-8.2980649 -7.443184 -5.961511) to (8.2980649 7.443184 5.961511) with tilt (-2.3844757e-06 -0.58494996 -9.0586258e-07) triclinic box = (-8.2980649 -7.4450476 -5.961511) to (8.2980649 7.4450476 5.961511) with tilt (-2.3844757e-06 -0.58494996 -9.0586258e-07) triclinic box = (-8.2980649 -7.4450476 -5.9630036) to (8.2980649 7.4450476 5.9630036) with tilt (-2.3844757e-06 -0.58494996 -9.0586258e-07) triclinic box = (-8.2980649 -7.4450476 -5.9630036) to (8.2980649 7.4450476 5.9630036) with tilt (-2.3850727e-06 -0.58494996 -9.0586258e-07) triclinic box = (-8.2980649 -7.4450476 -5.9630036) to (8.2980649 7.4450476 5.9630036) with tilt (-2.3850727e-06 -0.58509641 -9.0586258e-07) triclinic box = (-8.2980649 -7.4450476 -5.9630036) to (8.2980649 7.4450476 5.9630036) with tilt (-2.3850727e-06 -0.58509641 -9.0608938e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29234668 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00019977439 estimated relative force accuracy = 6.0161466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.028881297 -3.8242717 2252.6095 3044.6359 3073.5236 0.10064709 -1381.6404 0.055495331 -88.189802 2223.1527 3004.822 3033.3319 0.099330958 -1363.5731 0.054769634 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91584 ave 91584 max 91584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91584 Ave neighs/atom = 424 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2753.768860537267301 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 -8.3001419744965403424 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 7.4469111706714166132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 7.4469111706714166132 z final -5.9644962392650642258 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 7.4469111706714166132 z final -5.9644962392650642258 5.9644962392650642258 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 7.4469111706714166132 z final -5.9644962392650642258 5.9644962392650642258 xy final -2.3856696935785484362e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 7.4469111706714166132 z final -5.9644962392650642258 5.9644962392650642258 xy final -2.3856696935785484362e-06 xz final -0.58524287123385376752 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3001419744965403424 8.3001419744965403424 y final -7.4469111706714166132 7.4469111706714166132 z final -5.9644962392650642258 5.9644962392650642258 xy final -2.3856696935785484362e-06 xz final -0.58524287123385376752 yz final -9.063161875253500212e-07 remap Changing box ... triclinic box = (-8.300142 -7.4450476 -5.9630036) to (8.300142 7.4450476 5.9630036) with tilt (-2.3850727e-06 -0.58509641 -9.0608938e-07) triclinic box = (-8.300142 -7.4469112 -5.9630036) to (8.300142 7.4469112 5.9630036) with tilt (-2.3850727e-06 -0.58509641 -9.0608938e-07) triclinic box = (-8.300142 -7.4469112 -5.9644962) to (8.300142 7.4469112 5.9644962) with tilt (-2.3850727e-06 -0.58509641 -9.0608938e-07) triclinic box = (-8.300142 -7.4469112 -5.9644962) to (8.300142 7.4469112 5.9644962) with tilt (-2.3856697e-06 -0.58509641 -9.0608938e-07) triclinic box = (-8.300142 -7.4469112 -5.9644962) to (8.300142 7.4469112 5.9644962) with tilt (-2.3856697e-06 -0.58524287 -9.0608938e-07) triclinic box = (-8.300142 -7.4469112 -5.9644962) to (8.300142 7.4469112 5.9644962) with tilt (-2.3856697e-06 -0.58524287 -9.0631619e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29233446 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001999096 estimated relative force accuracy = 6.0202184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.02310259 -3.8242872 1493.8685 2285.2487 2314.5417 0.10007168 -1381.2442 0.055634251 -88.190158 1474.3336 2255.3652 2284.2751 0.098763067 -1363.182 0.054906737 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2004.6579491697834783 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 -8.3022190871027703452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 7.4487747620554678463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 7.4487747620554678463 z final -5.9659888559415570342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 7.4487747620554678463 z final -5.9659888559415570342 5.9659888559415570342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 7.4487747620554678463 z final -5.9659888559415570342 5.9659888559415570342 xy final -2.3862667080163810503e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 7.4487747620554678463 z final -5.9659888559415570342 5.9659888559415570342 xy final -2.3862667080163810503e-06 xz final -0.58538932840883728392 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3022190871027703452 8.3022190871027703452 y final -7.4487747620554678463 7.4487747620554678463 z final -5.9659888559415570342 5.9659888559415570342 xy final -2.3862667080163810503e-06 xz final -0.58538932840883728392 yz final -9.0654299337808397667e-07 remap Changing box ... triclinic box = (-8.3022191 -7.4469112 -5.9644962) to (8.3022191 7.4469112 5.9644962) with tilt (-2.3856697e-06 -0.58524287 -9.0631619e-07) triclinic box = (-8.3022191 -7.4487748 -5.9644962) to (8.3022191 7.4487748 5.9644962) with tilt (-2.3856697e-06 -0.58524287 -9.0631619e-07) triclinic box = (-8.3022191 -7.4487748 -5.9659889) to (8.3022191 7.4487748 5.9659889) with tilt (-2.3856697e-06 -0.58524287 -9.0631619e-07) triclinic box = (-8.3022191 -7.4487748 -5.9659889) to (8.3022191 7.4487748 5.9659889) with tilt (-2.3862667e-06 -0.58524287 -9.0631619e-07) triclinic box = (-8.3022191 -7.4487748 -5.9659889) to (8.3022191 7.4487748 5.9659889) with tilt (-2.3862667e-06 -0.58538933 -9.0631619e-07) triclinic box = (-8.3022191 -7.4487748 -5.9659889) to (8.3022191 7.4487748 5.9659889) with tilt (-2.3862667e-06 -0.58538933 -9.0654299e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29232223 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002000449 estimated relative force accuracy = 6.0242926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.017322817 -3.8242974 735.9354 1526.6876 1556.4029 0.10157779 -1380.904 0.057626047 -88.190394 726.31177 1506.7235 1536.0502 0.10024949 -1362.8463 0.056872487 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1256.3618125389666602 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 -8.3042961997090021242 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 7.4506383534395208557 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 7.4506383534395208557 z final -5.9674814726180498425 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 7.4506383534395208557 z final -5.9674814726180498425 5.9674814726180498425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 7.4506383534395208557 z final -5.9674814726180498425 5.9674814726180498425 xy final -2.3868637224542136643e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 7.4506383534395208557 z final -5.9674814726180498425 5.9674814726180498425 xy final -2.3868637224542136643e-06 xz final -0.58553578558382080033 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3042961997090021242 8.3042961997090021242 y final -7.4506383534395208557 7.4506383534395208557 z final -5.9674814726180498425 5.9674814726180498425 xy final -2.3868637224542136643e-06 xz final -0.58553578558382080033 yz final -9.067697992308181439e-07 remap Changing box ... triclinic box = (-8.3042962 -7.4487748 -5.9659889) to (8.3042962 7.4487748 5.9659889) with tilt (-2.3862667e-06 -0.58538933 -9.0654299e-07) triclinic box = (-8.3042962 -7.4506384 -5.9659889) to (8.3042962 7.4506384 5.9659889) with tilt (-2.3862667e-06 -0.58538933 -9.0654299e-07) triclinic box = (-8.3042962 -7.4506384 -5.9674815) to (8.3042962 7.4506384 5.9674815) with tilt (-2.3862667e-06 -0.58538933 -9.0654299e-07) triclinic box = (-8.3042962 -7.4506384 -5.9674815) to (8.3042962 7.4506384 5.9674815) with tilt (-2.3868637e-06 -0.58538933 -9.0654299e-07) triclinic box = (-8.3042962 -7.4506384 -5.9674815) to (8.3042962 7.4506384 5.9674815) with tilt (-2.3868637e-06 -0.58553579 -9.0654299e-07) triclinic box = (-8.3042962 -7.4506384 -5.9674815) to (8.3042962 7.4506384 5.9674815) with tilt (-2.3868637e-06 -0.58553579 -9.067698e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231001 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020018027 estimated relative force accuracy = 6.0283693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.01154299 -3.8243035 -21.303213 768.82718 798.98778 0.10186776 -1380.603 0.056664079 -88.190535 -21.024637 758.77343 788.53963 0.10053567 -1362.5493 0.055923098 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 508.76280757512944319 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 -8.3063733123152321269 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final -2.3874607368920458548e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final -2.3874607368920458548e-06 xz final -0.58568224275880420571 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final -2.3874607368920458548e-06 xz final -0.58568224275880420571 yz final -9.0699660508355220525e-07 remap Changing box ... triclinic box = (-8.3063733 -7.4506384 -5.9674815) to (8.3063733 7.4506384 5.9674815) with tilt (-2.3868637e-06 -0.58553579 -9.067698e-07) triclinic box = (-8.3063733 -7.4525019 -5.9674815) to (8.3063733 7.4525019 5.9674815) with tilt (-2.3868637e-06 -0.58553579 -9.067698e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3868637e-06 -0.58553579 -9.067698e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58553579 -9.067698e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58568224 -9.067698e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58568224 -9.0699661e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29229779 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020031572 estimated relative force accuracy = 6.0324485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.0057631431 -3.8243001 -776.96477 12.526987 42.869959 0.10164761 -1379.8431 0.054966229 -88.190457 -766.80461 12.363174 42.30936 0.10031839 -1361.7993 0.05424745 Loop time of 4.3e-07 on 1 procs for 0 steps with 216 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 237.3773582949786487 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 -8.3084504249214621296 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 7.4543655362076242099 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 7.4543655362076242099 z final -5.9704667059710354593 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 7.4543655362076242099 z final -5.9704667059710354593 5.9704667059710354593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 7.4543655362076242099 z final -5.9704667059710354593 5.9704667059710354593 xy final -2.3880577513298784689e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 7.4543655362076242099 z final -5.9704667059710354593 5.9704667059710354593 xy final -2.3880577513298784689e-06 xz final -0.58582869993378761109 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3084504249214621296 8.3084504249214621296 y final -7.4543655362076242099 7.4543655362076242099 z final -5.9704667059710354593 5.9704667059710354593 xy final -2.3880577513298784689e-06 xz final -0.58582869993378761109 yz final -9.072234109362862666e-07 remap Changing box ... triclinic box = (-8.3084504 -7.4525019 -5.9689741) to (8.3084504 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58568224 -9.0699661e-07) triclinic box = (-8.3084504 -7.4543655 -5.9689741) to (8.3084504 7.4543655 5.9689741) with tilt (-2.3874607e-06 -0.58568224 -9.0699661e-07) triclinic box = (-8.3084504 -7.4543655 -5.9704667) to (8.3084504 7.4543655 5.9704667) with tilt (-2.3874607e-06 -0.58568224 -9.0699661e-07) triclinic box = (-8.3084504 -7.4543655 -5.9704667) to (8.3084504 7.4543655 5.9704667) with tilt (-2.3880578e-06 -0.58568224 -9.0699661e-07) triclinic box = (-8.3084504 -7.4543655 -5.9704667) to (8.3084504 7.4543655 5.9704667) with tilt (-2.3880578e-06 -0.5858287 -9.0699661e-07) triclinic box = (-8.3084504 -7.4543655 -5.9704667) to (8.3084504 7.4543655 5.9704667) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29228557 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020045126 estimated relative force accuracy = 6.0365301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.00080230781 -3.8242936 -1531.8913 -742.92802 -712.51205 0.10101488 -1379.0839 0.05616655 -88.190306 -1511.8591 -733.21295 -703.19472 0.099693932 -1361.05 0.055432075 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 7.4562291275916763311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 7.4562291275916763311 z final -5.9719593226475291559 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 7.4562291275916763311 z final -5.9719593226475291559 5.9719593226475291559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 7.4562291275916763311 z final -5.9719593226475291559 5.9719593226475291559 xy final -2.3886547657677110829e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 7.4562291275916763311 z final -5.9719593226475291559 5.9719593226475291559 xy final -2.3886547657677110829e-06 xz final -0.58597515710877112749 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3105275375276939087 8.3105275375276939087 y final -7.4562291275916763311 7.4562291275916763311 z final -5.9719593226475291559 5.9719593226475291559 xy final -2.3886547657677110829e-06 xz final -0.58597515710877112749 yz final -9.0745021678902043382e-07 remap Changing box ... triclinic box = (-8.3105275 -7.4543655 -5.9704667) to (8.3105275 7.4543655 5.9704667) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.3105275 -7.4562291 -5.9704667) to (8.3105275 7.4562291 5.9704667) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.3105275 -7.4562291 -5.9719593) to (8.3105275 7.4562291 5.9719593) with tilt (-2.3880578e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.3105275 -7.4562291 -5.9719593) to (8.3105275 7.4562291 5.9719593) with tilt (-2.3886548e-06 -0.5858287 -9.0722341e-07) triclinic box = (-8.3105275 -7.4562291 -5.9719593) to (8.3105275 7.4562291 5.9719593) with tilt (-2.3886548e-06 -0.58597516 -9.0722341e-07) triclinic box = (-8.3105275 -7.4562291 -5.9719593) to (8.3105275 7.4562291 5.9719593) with tilt (-2.3886548e-06 -0.58597516 -9.0745022e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29227335 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020058687 estimated relative force accuracy = 6.0406141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.0058015998 -3.8242797 -2285.6517 -1498.0953 -1466.584 0.10174414 -1378.569 0.055451816 -88.189985 -2255.7629 -1478.5051 -1447.4059 0.10041365 -1360.5418 0.054726687 Loop time of 4.11e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 422.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 7.4580927189757275642 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 7.4580927189757275642 z final -5.9734519393240210761 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 7.4580927189757275642 z final -5.9734519393240210761 5.9734519393240210761 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 7.4580927189757275642 z final -5.9734519393240210761 5.9734519393240210761 xy final -2.3892517802055432734e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 7.4580927189757275642 z final -5.9734519393240210761 5.9734519393240210761 xy final -2.3892517802055432734e-06 xz final -0.58612161428375442185 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3126046501339221351 8.3126046501339221351 y final -7.4580927189757275642 7.4580927189757275642 z final -5.9734519393240210761 5.9734519393240210761 xy final -2.3892517802055432734e-06 xz final -0.58612161428375442185 yz final -9.0767702264175438929e-07 remap Changing box ... triclinic box = (-8.3126047 -7.4562291 -5.9719593) to (8.3126047 7.4562291 5.9719593) with tilt (-2.3886548e-06 -0.58597516 -9.0745022e-07) triclinic box = (-8.3126047 -7.4580927 -5.9719593) to (8.3126047 7.4580927 5.9719593) with tilt (-2.3886548e-06 -0.58597516 -9.0745022e-07) triclinic box = (-8.3126047 -7.4580927 -5.9734519) to (8.3126047 7.4580927 5.9734519) with tilt (-2.3886548e-06 -0.58597516 -9.0745022e-07) triclinic box = (-8.3126047 -7.4580927 -5.9734519) to (8.3126047 7.4580927 5.9734519) with tilt (-2.3892518e-06 -0.58597516 -9.0745022e-07) triclinic box = (-8.3126047 -7.4580927 -5.9734519) to (8.3126047 7.4580927 5.9734519) with tilt (-2.3892518e-06 -0.58612161 -9.0745022e-07) triclinic box = (-8.3126047 -7.4580927 -5.9734519) to (8.3126047 7.4580927 5.9734519) with tilt (-2.3892518e-06 -0.58612161 -9.0767702e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29226113 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072257 estimated relative force accuracy = 6.0447006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.011582696 -3.8242665 -3039.8749 -2253.0214 -2221.0049 0.10170452 -1378.2419 0.055098284 -88.189681 -3000.1232 -2223.5592 -2191.9614 0.10037456 -1360.219 0.054377779 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 7.4599563103597805735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 7.4599563103597805735 z final -5.9749445560005138844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 7.4599563103597805735 z final -5.9749445560005138844 5.9749445560005138844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 7.4599563103597805735 z final -5.9749445560005138844 5.9749445560005138844 xy final -2.3898487946433758875e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 7.4599563103597805735 z final -5.9749445560005138844 5.9749445560005138844 xy final -2.3898487946433758875e-06 xz final -0.58626807145873793825 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3146817627401539141 8.3146817627401539141 y final -7.4599563103597805735 7.4599563103597805735 z final -5.9749445560005138844 5.9749445560005138844 xy final -2.3898487946433758875e-06 xz final -0.58626807145873793825 yz final -9.0790382849448855652e-07 remap Changing box ... triclinic box = (-8.3146818 -7.4580927 -5.9734519) to (8.3146818 7.4580927 5.9734519) with tilt (-2.3892518e-06 -0.58612161 -9.0767702e-07) triclinic box = (-8.3146818 -7.4599563 -5.9734519) to (8.3146818 7.4599563 5.9734519) with tilt (-2.3892518e-06 -0.58612161 -9.0767702e-07) triclinic box = (-8.3146818 -7.4599563 -5.9749446) to (8.3146818 7.4599563 5.9749446) with tilt (-2.3892518e-06 -0.58612161 -9.0767702e-07) triclinic box = (-8.3146818 -7.4599563 -5.9749446) to (8.3146818 7.4599563 5.9749446) with tilt (-2.3898488e-06 -0.58612161 -9.0767702e-07) triclinic box = (-8.3146818 -7.4599563 -5.9749446) to (8.3146818 7.4599563 5.9749446) with tilt (-2.3898488e-06 -0.58626807 -9.0767702e-07) triclinic box = (-8.3146818 -7.4599563 -5.9749446) to (8.3146818 7.4599563 5.9749446) with tilt (-2.3898488e-06 -0.58626807 -9.0790383e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29224891 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020085835 estimated relative force accuracy = 6.0487896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.017364483 -3.8242454 -3792.396 -3006.9363 -2973.4649 0.10168179 -1378.3444 0.055208725 -88.189195 -3742.8039 -2967.6154 -2934.5816 0.10035212 -1360.3201 0.054486775 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518 ave 5518 max 5518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91152 ave 91152 max 91152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91152 Ave neighs/atom = 422 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 7.4618199017438309184 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 7.4618199017438309184 z final -5.9764371726770058046 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 7.4618199017438309184 z final -5.9764371726770058046 5.9764371726770058046 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 7.4618199017438309184 z final -5.9764371726770058046 5.9764371726770058046 xy final -2.390445809081208078e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 7.4618199017438309184 z final -5.9764371726770058046 5.9764371726770058046 xy final -2.390445809081208078e-06 xz final -0.58641452863372134363 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3167588753463821405 8.3167588753463821405 y final -7.4618199017438309184 7.4618199017438309184 z final -5.9764371726770058046 5.9764371726770058046 xy final -2.390445809081208078e-06 xz final -0.58641452863372134363 yz final -9.0813063434722240611e-07 remap Changing box ... triclinic box = (-8.3167589 -7.4599563 -5.9749446) to (8.3167589 7.4599563 5.9749446) with tilt (-2.3898488e-06 -0.58626807 -9.0790383e-07) triclinic box = (-8.3167589 -7.4618199 -5.9749446) to (8.3167589 7.4618199 5.9749446) with tilt (-2.3898488e-06 -0.58626807 -9.0790383e-07) triclinic box = (-8.3167589 -7.4618199 -5.9764372) to (8.3167589 7.4618199 5.9764372) with tilt (-2.3898488e-06 -0.58626807 -9.0790383e-07) triclinic box = (-8.3167589 -7.4618199 -5.9764372) to (8.3167589 7.4618199 5.9764372) with tilt (-2.3904458e-06 -0.58626807 -9.0790383e-07) triclinic box = (-8.3167589 -7.4618199 -5.9764372) to (8.3167589 7.4618199 5.9764372) with tilt (-2.3904458e-06 -0.58641453 -9.0790383e-07) triclinic box = (-8.3167589 -7.4618199 -5.9764372) to (8.3167589 7.4618199 5.9764372) with tilt (-2.3904458e-06 -0.58641453 -9.0813063e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29223669 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020099421 estimated relative force accuracy = 6.0528809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.02314685 -3.824222 -4545.0575 -3760.1956 -3726.3129 0.10234187 -1378.0386 0.055338539 -88.188656 -4485.623 -3711.0245 -3677.5849 0.10100357 -1360.0183 0.054614891 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91080 ave 91080 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91080 Ave neighs/atom = 421.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 7.4636834931278839278 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 7.4636834931278839278 z final -5.9779297893534995012 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 7.4636834931278839278 z final -5.9779297893534995012 5.9779297893534995012 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 7.4636834931278839278 z final -5.9779297893534995012 5.9779297893534995012 xy final -2.391042823519040692e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 7.4636834931278839278 z final -5.9779297893534995012 5.9779297893534995012 xy final -2.391042823519040692e-06 xz final -0.58656098580870486003 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3188359879526139196 8.3188359879526139196 y final -7.4636834931278839278 7.4636834931278839278 z final -5.9779297893534995012 5.9779297893534995012 xy final -2.391042823519040692e-06 xz final -0.58656098580870486003 yz final -9.0835744019995657334e-07 remap Changing box ... triclinic box = (-8.318836 -7.4618199 -5.9764372) to (8.318836 7.4618199 5.9764372) with tilt (-2.3904458e-06 -0.58641453 -9.0813063e-07) triclinic box = (-8.318836 -7.4636835 -5.9764372) to (8.318836 7.4636835 5.9764372) with tilt (-2.3904458e-06 -0.58641453 -9.0813063e-07) triclinic box = (-8.318836 -7.4636835 -5.9779298) to (8.318836 7.4636835 5.9779298) with tilt (-2.3904458e-06 -0.58641453 -9.0813063e-07) triclinic box = (-8.318836 -7.4636835 -5.9779298) to (8.318836 7.4636835 5.9779298) with tilt (-2.3910428e-06 -0.58641453 -9.0813063e-07) triclinic box = (-8.318836 -7.4636835 -5.9779298) to (8.318836 7.4636835 5.9779298) with tilt (-2.3910428e-06 -0.58656099 -9.0813063e-07) triclinic box = (-8.318836 -7.4636835 -5.9779298) to (8.318836 7.4636835 5.9779298) with tilt (-2.3910428e-06 -0.58656099 -9.0835744e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29222448 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020113015 estimated relative force accuracy = 6.0569748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.028929328 -3.8241918 -5296.4694 -4511.7819 -4477.9988 0.10196788 -1377.5739 0.055541181 -88.187959 -5227.2088 -4452.7825 -4419.4412 0.10063447 -1359.5597 0.054814883 Loop time of 4.51e-07 on 1 procs for 0 steps with 216 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 7.465547084511936049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 7.465547084511936049 z final -5.9794224060299923096 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 7.465547084511936049 z final -5.9794224060299923096 5.9794224060299923096 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 7.465547084511936049 z final -5.9794224060299923096 5.9794224060299923096 xy final -2.3916398379568733061e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 7.465547084511936049 z final -5.9794224060299923096 5.9794224060299923096 xy final -2.3916398379568733061e-06 xz final -0.58670744298368837644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3209131005588439223 8.3209131005588439223 y final -7.465547084511936049 7.465547084511936049 z final -5.9794224060299923096 5.9794224060299923096 xy final -2.3916398379568733061e-06 xz final -0.58670744298368837644 yz final -9.0858424605269074057e-07 remap Changing box ... triclinic box = (-8.3209131 -7.4636835 -5.9779298) to (8.3209131 7.4636835 5.9779298) with tilt (-2.3910428e-06 -0.58656099 -9.0835744e-07) triclinic box = (-8.3209131 -7.4655471 -5.9779298) to (8.3209131 7.4655471 5.9779298) with tilt (-2.3910428e-06 -0.58656099 -9.0835744e-07) triclinic box = (-8.3209131 -7.4655471 -5.9794224) to (8.3209131 7.4655471 5.9794224) with tilt (-2.3910428e-06 -0.58656099 -9.0835744e-07) triclinic box = (-8.3209131 -7.4655471 -5.9794224) to (8.3209131 7.4655471 5.9794224) with tilt (-2.3916398e-06 -0.58656099 -9.0835744e-07) triclinic box = (-8.3209131 -7.4655471 -5.9794224) to (8.3209131 7.4655471 5.9794224) with tilt (-2.3916398e-06 -0.58670744 -9.0835744e-07) triclinic box = (-8.3209131 -7.4655471 -5.9794224) to (8.3209131 7.4655471 5.9794224) with tilt (-2.3916398e-06 -0.58670744 -9.0858425e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29221226 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020126617 estimated relative force accuracy = 6.061071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.034712182 -3.8241587 -6047.6219 -5263.5133 -5229.3452 0.10130893 -1377.2602 0.054795904 -88.187194 -5968.5387 -5194.6838 -5160.9624 0.099984137 -1359.2502 0.054079353 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91008 ave 91008 max 91008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91008 Ave neighs/atom = 421.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 7.467410675895987282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 7.467410675895987282 z final -5.9809150227064842298 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 7.467410675895987282 z final -5.9809150227064842298 5.9809150227064842298 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 7.467410675895987282 z final -5.9809150227064842298 5.9809150227064842298 xy final -2.3922368523947054966e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 7.467410675895987282 z final -5.9809150227064842298 5.9809150227064842298 xy final -2.3922368523947054966e-06 xz final -0.58685390015867167079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.322990213165073925 8.322990213165073925 y final -7.467410675895987282 7.467410675895987282 z final -5.9809150227064842298 5.9809150227064842298 xy final -2.3922368523947054966e-06 xz final -0.58685390015867167079 yz final -9.0881105190542469604e-07 remap Changing box ... triclinic box = (-8.3229902 -7.4655471 -5.9794224) to (8.3229902 7.4655471 5.9794224) with tilt (-2.3916398e-06 -0.58670744 -9.0858425e-07) triclinic box = (-8.3229902 -7.4674107 -5.9794224) to (8.3229902 7.4674107 5.9794224) with tilt (-2.3916398e-06 -0.58670744 -9.0858425e-07) triclinic box = (-8.3229902 -7.4674107 -5.980915) to (8.3229902 7.4674107 5.980915) with tilt (-2.3916398e-06 -0.58670744 -9.0858425e-07) triclinic box = (-8.3229902 -7.4674107 -5.980915) to (8.3229902 7.4674107 5.980915) with tilt (-2.3922369e-06 -0.58670744 -9.0858425e-07) triclinic box = (-8.3229902 -7.4674107 -5.980915) to (8.3229902 7.4674107 5.980915) with tilt (-2.3922369e-06 -0.5868539 -9.0858425e-07) triclinic box = (-8.3229902 -7.4674107 -5.980915) to (8.3229902 7.4674107 5.980915) with tilt (-2.3922369e-06 -0.5868539 -9.0881105e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220004 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020140228 estimated relative force accuracy = 6.0651697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.040495658 -3.824121 -6798.0559 -6014.515 -5979.9633 0.10250696 -1376.9545 0.055618791 -88.186325 -6709.1595 -5935.8648 -5901.7649 0.10116651 -1358.9484 0.054891478 Loop time of 4.5e-07 on 1 procs for 0 steps with 216 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 420.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 7.4692742672800394033 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 7.4692742672800394033 z final -5.9824076393829779263 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 7.4692742672800394033 z final -5.9824076393829779263 5.9824076393829779263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 7.4692742672800394033 z final -5.9824076393829779263 5.9824076393829779263 xy final -2.3928338668325381106e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 7.4692742672800394033 z final -5.9824076393829779263 5.9824076393829779263 xy final -2.3928338668325381106e-06 xz final -0.5870003573336551872 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3250673257713057041 8.3250673257713057041 y final -7.4692742672800394033 7.4692742672800394033 z final -5.9824076393829779263 5.9824076393829779263 xy final -2.3928338668325381106e-06 xz final -0.5870003573336551872 yz final -9.0903785775815886327e-07 remap Changing box ... triclinic box = (-8.3250673 -7.4674107 -5.980915) to (8.3250673 7.4674107 5.980915) with tilt (-2.3922369e-06 -0.5868539 -9.0881105e-07) triclinic box = (-8.3250673 -7.4692743 -5.980915) to (8.3250673 7.4692743 5.980915) with tilt (-2.3922369e-06 -0.5868539 -9.0881105e-07) triclinic box = (-8.3250673 -7.4692743 -5.9824076) to (8.3250673 7.4692743 5.9824076) with tilt (-2.3922369e-06 -0.5868539 -9.0881105e-07) triclinic box = (-8.3250673 -7.4692743 -5.9824076) to (8.3250673 7.4692743 5.9824076) with tilt (-2.3928339e-06 -0.5868539 -9.0881105e-07) triclinic box = (-8.3250673 -7.4692743 -5.9824076) to (8.3250673 7.4692743 5.9824076) with tilt (-2.3928339e-06 -0.58700036 -9.0881105e-07) triclinic box = (-8.3250673 -7.4692743 -5.9824076) to (8.3250673 7.4692743 5.9824076) with tilt (-2.3928339e-06 -0.58700036 -9.0903786e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218783 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020153846 estimated relative force accuracy = 6.0692709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.04627935 -3.824078 -7547.7151 -6764.7764 -6729.7643 0.10163059 -1376.7159 0.055180225 -88.185335 -7449.0156 -6676.3152 -6641.761 0.10030159 -1358.713 0.054458648 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90792 ave 90792 max 90792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90792 Ave neighs/atom = 420.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 7.4711378586640924127 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 7.4711378586640924127 z final -5.9839002560594707347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 7.4711378586640924127 z final -5.9839002560594707347 5.9839002560594707347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 7.4711378586640924127 z final -5.9839002560594707347 5.9839002560594707347 xy final -2.3934308812703707246e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 7.4711378586640924127 z final -5.9839002560594707347 5.9839002560594707347 xy final -2.3934308812703707246e-06 xz final -0.5871468145086387036 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3271444383775357068 8.3271444383775357068 y final -7.4711378586640924127 7.4711378586640924127 z final -5.9839002560594707347 5.9839002560594707347 xy final -2.3934308812703707246e-06 xz final -0.5871468145086387036 yz final -9.092646636108930305e-07 remap Changing box ... triclinic box = (-8.3271444 -7.4692743 -5.9824076) to (8.3271444 7.4692743 5.9824076) with tilt (-2.3928339e-06 -0.58700036 -9.0903786e-07) triclinic box = (-8.3271444 -7.4711379 -5.9824076) to (8.3271444 7.4711379 5.9824076) with tilt (-2.3928339e-06 -0.58700036 -9.0903786e-07) triclinic box = (-8.3271444 -7.4711379 -5.9839003) to (8.3271444 7.4711379 5.9839003) with tilt (-2.3928339e-06 -0.58700036 -9.0903786e-07) triclinic box = (-8.3271444 -7.4711379 -5.9839003) to (8.3271444 7.4711379 5.9839003) with tilt (-2.3934309e-06 -0.58700036 -9.0903786e-07) triclinic box = (-8.3271444 -7.4711379 -5.9839003) to (8.3271444 7.4711379 5.9839003) with tilt (-2.3934309e-06 -0.58714681 -9.0903786e-07) triclinic box = (-8.3271444 -7.4711379 -5.9839003) to (8.3271444 7.4711379 5.9839003) with tilt (-2.3934309e-06 -0.58714681 -9.0926466e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217561 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020167473 estimated relative force accuracy = 6.0733745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.052063644 -3.824028 -8295.6738 -7514.1282 -7477.977 0.10201299 -1376.2948 0.056564639 -88.184182 -8187.1935 -7415.8679 -7380.1895 0.10067899 -1358.2973 0.055824959 Loop time of 4.71e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 7.4730014500481427575 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 7.4730014500481427575 z final -5.9853928727359626549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 7.4730014500481427575 z final -5.9853928727359626549 5.9853928727359626549 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 7.4730014500481427575 z final -5.9853928727359626549 5.9853928727359626549 xy final -2.3940278957082029152e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 7.4730014500481427575 z final -5.9853928727359626549 5.9853928727359626549 xy final -2.3940278957082029152e-06 xz final -0.58729327168362199796 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3292215509837657095 8.3292215509837657095 y final -7.4730014500481427575 7.4730014500481427575 z final -5.9853928727359626549 5.9853928727359626549 xy final -2.3940278957082029152e-06 xz final -0.58729327168362199796 yz final -9.0949146946362698597e-07 remap Changing box ... triclinic box = (-8.3292216 -7.4711379 -5.9839003) to (8.3292216 7.4711379 5.9839003) with tilt (-2.3934309e-06 -0.58714681 -9.0926466e-07) triclinic box = (-8.3292216 -7.4730015 -5.9839003) to (8.3292216 7.4730015 5.9839003) with tilt (-2.3934309e-06 -0.58714681 -9.0926466e-07) triclinic box = (-8.3292216 -7.4730015 -5.9853929) to (8.3292216 7.4730015 5.9853929) with tilt (-2.3934309e-06 -0.58714681 -9.0926466e-07) triclinic box = (-8.3292216 -7.4730015 -5.9853929) to (8.3292216 7.4730015 5.9853929) with tilt (-2.3940279e-06 -0.58714681 -9.0926466e-07) triclinic box = (-8.3292216 -7.4730015 -5.9853929) to (8.3292216 7.4730015 5.9853929) with tilt (-2.3940279e-06 -0.58729327 -9.0926466e-07) triclinic box = (-8.3292216 -7.4730015 -5.9853929) to (8.3292216 7.4730015 5.9853929) with tilt (-2.3940279e-06 -0.58729327 -9.0949147e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921634 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020181107 estimated relative force accuracy = 6.0774806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.057848166 -3.8239757 -9043.8535 -8262.8406 -8226.3186 0.10321481 -1376.0272 0.055276323 -88.182975 -8925.5895 -8154.7896 -8118.7452 0.1018651 -1358.0333 0.054553489 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 7.4748650414321957669 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 7.4748650414321957669 z final -5.9868854894124563515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 7.4748650414321957669 z final -5.9868854894124563515 5.9868854894124563515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 7.4748650414321957669 z final -5.9868854894124563515 5.9868854894124563515 xy final -2.3946249101460355292e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 7.4748650414321957669 z final -5.9868854894124563515 5.9868854894124563515 xy final -2.3946249101460355292e-06 xz final -0.58743972885860551436 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3312986635899957122 8.3312986635899957122 y final -7.4748650414321957669 7.4748650414321957669 z final -5.9868854894124563515 5.9868854894124563515 xy final -2.3946249101460355292e-06 xz final -0.58743972885860551436 yz final -9.0971827531636104732e-07 remap Changing box ... triclinic box = (-8.3312987 -7.4730015 -5.9853929) to (8.3312987 7.4730015 5.9853929) with tilt (-2.3940279e-06 -0.58729327 -9.0949147e-07) triclinic box = (-8.3312987 -7.474865 -5.9853929) to (8.3312987 7.474865 5.9853929) with tilt (-2.3940279e-06 -0.58729327 -9.0949147e-07) triclinic box = (-8.3312987 -7.474865 -5.9868855) to (8.3312987 7.474865 5.9868855) with tilt (-2.3940279e-06 -0.58729327 -9.0949147e-07) triclinic box = (-8.3312987 -7.474865 -5.9868855) to (8.3312987 7.474865 5.9868855) with tilt (-2.3946249e-06 -0.58729327 -9.0949147e-07) triclinic box = (-8.3312987 -7.474865 -5.9868855) to (8.3312987 7.474865 5.9868855) with tilt (-2.3946249e-06 -0.58743973 -9.0949147e-07) triclinic box = (-8.3312987 -7.474865 -5.9868855) to (8.3312987 7.474865 5.9868855) with tilt (-2.3946249e-06 -0.58743973 -9.0971828e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215118 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002019475 estimated relative force accuracy = 6.0815891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.063632906 -3.8239165 -9790.7396 -9009.7951 -8973.6142 0.10206863 -1375.3444 0.055914936 -88.181611 -9662.7087 -8891.9765 -8856.2686 0.1007339 -1357.3594 0.055183751 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 7.4767286328162461118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 7.4767286328162461118 z final -5.9883781060889482717 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 7.4767286328162461118 z final -5.9883781060889482717 5.9883781060889482717 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 7.4767286328162461118 z final -5.9883781060889482717 5.9883781060889482717 xy final -2.3952219245838677197e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 7.4767286328162461118 z final -5.9883781060889482717 5.9883781060889482717 xy final -2.3952219245838677197e-06 xz final -0.58758618603358891974 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3333757761962257149 8.3333757761962257149 y final -7.4767286328162461118 7.4767286328162461118 z final -5.9883781060889482717 5.9883781060889482717 xy final -2.3952219245838677197e-06 xz final -0.58758618603358891974 yz final -9.0994508116909500279e-07 remap Changing box ... triclinic box = (-8.3333758 -7.474865 -5.9868855) to (8.3333758 7.474865 5.9868855) with tilt (-2.3946249e-06 -0.58743973 -9.0971828e-07) triclinic box = (-8.3333758 -7.4767286 -5.9868855) to (8.3333758 7.4767286 5.9868855) with tilt (-2.3946249e-06 -0.58743973 -9.0971828e-07) triclinic box = (-8.3333758 -7.4767286 -5.9883781) to (8.3333758 7.4767286 5.9883781) with tilt (-2.3946249e-06 -0.58743973 -9.0971828e-07) triclinic box = (-8.3333758 -7.4767286 -5.9883781) to (8.3333758 7.4767286 5.9883781) with tilt (-2.3952219e-06 -0.58743973 -9.0971828e-07) triclinic box = (-8.3333758 -7.4767286 -5.9883781) to (8.3333758 7.4767286 5.9883781) with tilt (-2.3952219e-06 -0.58758619 -9.0971828e-07) triclinic box = (-8.3333758 -7.4767286 -5.9883781) to (8.3333758 7.4767286 5.9883781) with tilt (-2.3952219e-06 -0.58758619 -9.0994508e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213897 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020208401 estimated relative force accuracy = 6.0857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.069418056 -3.8238413 -10536.129 -9753.027 -9719.5771 0.10291998 -1374.3861 0.055543831 -88.179875 -10398.351 -9625.4892 -9592.4768 0.10157413 -1356.4136 0.054817499 Loop time of 4.31e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90720 ave 90720 max 90720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90720 Ave neighs/atom = 420 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 7.4785922242002991212 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 7.4785922242002991212 z final -5.9898707227654410801 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 7.4785922242002991212 z final -5.9898707227654410801 5.9898707227654410801 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 7.4785922242002991212 z final -5.9898707227654410801 5.9898707227654410801 xy final -2.3958189390217003338e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 7.4785922242002991212 z final -5.9898707227654410801 5.9898707227654410801 xy final -2.3958189390217003338e-06 xz final -0.58773264320857243614 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.335452888802457494 8.335452888802457494 y final -7.4785922242002991212 7.4785922242002991212 z final -5.9898707227654410801 5.9898707227654410801 xy final -2.3958189390217003338e-06 xz final -0.58773264320857243614 yz final -9.1017188702182917002e-07 remap Changing box ... triclinic box = (-8.3354529 -7.4767286 -5.9883781) to (8.3354529 7.4767286 5.9883781) with tilt (-2.3952219e-06 -0.58758619 -9.0994508e-07) triclinic box = (-8.3354529 -7.4785922 -5.9883781) to (8.3354529 7.4785922 5.9883781) with tilt (-2.3952219e-06 -0.58758619 -9.0994508e-07) triclinic box = (-8.3354529 -7.4785922 -5.9898707) to (8.3354529 7.4785922 5.9898707) with tilt (-2.3952219e-06 -0.58758619 -9.0994508e-07) triclinic box = (-8.3354529 -7.4785922 -5.9898707) to (8.3354529 7.4785922 5.9898707) with tilt (-2.3958189e-06 -0.58758619 -9.0994508e-07) triclinic box = (-8.3354529 -7.4785922 -5.9898707) to (8.3354529 7.4785922 5.9898707) with tilt (-2.3958189e-06 -0.58773264 -9.0994508e-07) triclinic box = (-8.3354529 -7.4785922 -5.9898707) to (8.3354529 7.4785922 5.9898707) with tilt (-2.3958189e-06 -0.58773264 -9.1017189e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212676 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002022206 estimated relative force accuracy = 6.0898134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.075203456 -3.8237698 -11280.349 -10499.153 -10463.769 0.10120341 -1374.4391 0.05498528 -88.178226 -11132.839 -10361.858 -10326.937 0.099879997 -1356.4659 0.054266252 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 7.4804558155843512424 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 7.4804558155843512424 z final -5.9913633394419347766 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 7.4804558155843512424 z final -5.9913633394419347766 5.9913633394419347766 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 7.4804558155843512424 z final -5.9913633394419347766 5.9913633394419347766 xy final -2.3964159534595333713e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 7.4804558155843512424 z final -5.9913633394419347766 5.9913633394419347766 xy final -2.3964159534595333713e-06 xz final -0.58787910038355595255 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3375300014086874967 8.3375300014086874967 y final -7.4804558155843512424 7.4804558155843512424 z final -5.9913633394419347766 5.9913633394419347766 xy final -2.3964159534595333713e-06 xz final -0.58787910038355595255 yz final -9.1039869287456333724e-07 remap Changing box ... triclinic box = (-8.33753 -7.4785922 -5.9898707) to (8.33753 7.4785922 5.9898707) with tilt (-2.3958189e-06 -0.58773264 -9.1017189e-07) triclinic box = (-8.33753 -7.4804558 -5.9898707) to (8.33753 7.4804558 5.9898707) with tilt (-2.3958189e-06 -0.58773264 -9.1017189e-07) triclinic box = (-8.33753 -7.4804558 -5.9913633) to (8.33753 7.4804558 5.9913633) with tilt (-2.3958189e-06 -0.58773264 -9.1017189e-07) triclinic box = (-8.33753 -7.4804558 -5.9913633) to (8.33753 7.4804558 5.9913633) with tilt (-2.396416e-06 -0.58773264 -9.1017189e-07) triclinic box = (-8.33753 -7.4804558 -5.9913633) to (8.33753 7.4804558 5.9913633) with tilt (-2.396416e-06 -0.5878791 -9.1017189e-07) triclinic box = (-8.33753 -7.4804558 -5.9913633) to (8.33753 7.4804558 5.9913633) with tilt (-2.396416e-06 -0.5878791 -9.1039869e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29211455 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020235728 estimated relative force accuracy = 6.0939292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.080988849 -3.8236954 -12024.643 -11244.104 -11208.564 0.10251054 -1373.5938 0.055588832 -88.176512 -11867.4 -11097.068 -11061.993 0.10117004 -1355.6317 0.054861911 Loop time of 4.2e-07 on 1 procs for 0 steps with 216 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 7.4823194069684024754 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 7.4823194069684024754 z final -5.9928559561184266968 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 7.4823194069684024754 z final -5.9928559561184266968 5.9928559561184266968 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 7.4823194069684024754 z final -5.9928559561184266968 5.9928559561184266968 xy final -2.3970129678973651383e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 7.4823194069684024754 z final -5.9928559561184266968 5.9928559561184266968 xy final -2.3970129678973651383e-06 xz final -0.58802555755853924691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3396071140149174994 8.3396071140149174994 y final -7.4823194069684024754 7.4823194069684024754 z final -5.9928559561184266968 5.9928559561184266968 xy final -2.3970129678973651383e-06 xz final -0.58802555755853924691 yz final -9.1062549872729729271e-07 remap Changing box ... triclinic box = (-8.3396071 -7.4804558 -5.9913633) to (8.3396071 7.4804558 5.9913633) with tilt (-2.396416e-06 -0.5878791 -9.1039869e-07) triclinic box = (-8.3396071 -7.4823194 -5.9913633) to (8.3396071 7.4823194 5.9913633) with tilt (-2.396416e-06 -0.5878791 -9.1039869e-07) triclinic box = (-8.3396071 -7.4823194 -5.992856) to (8.3396071 7.4823194 5.992856) with tilt (-2.396416e-06 -0.5878791 -9.1039869e-07) triclinic box = (-8.3396071 -7.4823194 -5.992856) to (8.3396071 7.4823194 5.992856) with tilt (-2.397013e-06 -0.5878791 -9.1039869e-07) triclinic box = (-8.3396071 -7.4823194 -5.992856) to (8.3396071 7.4823194 5.992856) with tilt (-2.397013e-06 -0.58802556 -9.1039869e-07) triclinic box = (-8.3396071 -7.4823194 -5.992856) to (8.3396071 7.4823194 5.992856) with tilt (-2.397013e-06 -0.58802556 -9.106255e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210233 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020249403 estimated relative force accuracy = 6.0980475e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.086775229 -3.8236071 -12766.609 -11989.102 -11950.048 0.10302505 -1374.4107 0.054228817 -88.174475 -12599.664 -11832.324 -11793.781 0.10167782 -1356.4379 0.053519682 Loop time of 4.61e-07 on 1 procs for 0 steps with 216 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 7.4841829983524545966 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 7.4841829983524545966 z final -5.9943485727949195052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 7.4841829983524545966 z final -5.9943485727949195052 5.9943485727949195052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 7.4841829983524545966 z final -5.9943485727949195052 5.9943485727949195052 xy final -2.3976099823351981759e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 7.4841829983524545966 z final -5.9943485727949195052 5.9943485727949195052 xy final -2.3976099823351981759e-06 xz final -0.58817201473352276331 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3416842266211475021 8.3416842266211475021 y final -7.4841829983524545966 7.4841829983524545966 z final -5.9943485727949195052 5.9943485727949195052 xy final -2.3976099823351981759e-06 xz final -0.58817201473352276331 yz final -9.1085230458003145994e-07 remap Changing box ... triclinic box = (-8.3416842 -7.4823194 -5.992856) to (8.3416842 7.4823194 5.992856) with tilt (-2.397013e-06 -0.58802556 -9.106255e-07) triclinic box = (-8.3416842 -7.484183 -5.992856) to (8.3416842 7.484183 5.992856) with tilt (-2.397013e-06 -0.58802556 -9.106255e-07) triclinic box = (-8.3416842 -7.484183 -5.9943486) to (8.3416842 7.484183 5.9943486) with tilt (-2.397013e-06 -0.58802556 -9.106255e-07) triclinic box = (-8.3416842 -7.484183 -5.9943486) to (8.3416842 7.484183 5.9943486) with tilt (-2.39761e-06 -0.58802556 -9.106255e-07) triclinic box = (-8.3416842 -7.484183 -5.9943486) to (8.3416842 7.484183 5.9943486) with tilt (-2.39761e-06 -0.58817201 -9.106255e-07) triclinic box = (-8.3416842 -7.484183 -5.9943486) to (8.3416842 7.484183 5.9943486) with tilt (-2.39761e-06 -0.58817201 -9.108523e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209012 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020263086 estimated relative force accuracy = 6.1021683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.092562404 -3.8235229 -13510.096 -12732.801 -12693.735 0.10049796 -1374.0776 0.055262926 -88.172534 -13333.428 -12566.298 -12527.743 0.099183777 -1356.1092 0.054540267 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90648 ave 90648 max 90648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90648 Ave neighs/atom = 419.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 7.486046589736507606 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 7.486046589736507606 z final -5.9958411894714132018 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 7.486046589736507606 z final -5.9958411894714132018 5.9958411894714132018 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 7.486046589736507606 z final -5.9958411894714132018 5.9958411894714132018 xy final -2.3982069967730307899e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 7.486046589736507606 z final -5.9958411894714132018 5.9958411894714132018 xy final -2.3982069967730307899e-06 xz final -0.58831847190850627971 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3437613392273792812 8.3437613392273792812 y final -7.486046589736507606 7.486046589736507606 z final -5.9958411894714132018 5.9958411894714132018 xy final -2.3982069967730307899e-06 xz final -0.58831847190850627971 yz final -9.1107911043276552129e-07 remap Changing box ... triclinic box = (-8.3437613 -7.484183 -5.9943486) to (8.3437613 7.484183 5.9943486) with tilt (-2.39761e-06 -0.58817201 -9.108523e-07) triclinic box = (-8.3437613 -7.4860466 -5.9943486) to (8.3437613 7.4860466 5.9943486) with tilt (-2.39761e-06 -0.58817201 -9.108523e-07) triclinic box = (-8.3437613 -7.4860466 -5.9958412) to (8.3437613 7.4860466 5.9958412) with tilt (-2.39761e-06 -0.58817201 -9.108523e-07) triclinic box = (-8.3437613 -7.4860466 -5.9958412) to (8.3437613 7.4860466 5.9958412) with tilt (-2.398207e-06 -0.58817201 -9.108523e-07) triclinic box = (-8.3437613 -7.4860466 -5.9958412) to (8.3437613 7.4860466 5.9958412) with tilt (-2.398207e-06 -0.58831847 -9.108523e-07) triclinic box = (-8.3437613 -7.4860466 -5.9958412) to (8.3437613 7.4860466 5.9958412) with tilt (-2.398207e-06 -0.58831847 -9.1107911e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207791 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020276778 estimated relative force accuracy = 6.1062914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.098349483 -3.8234376 -14253.161 -13476.394 -13436.969 0.1012402 -1373.7909 0.054953672 -88.170566 -14066.776 -13300.167 -13261.257 0.099916305 -1355.8262 0.054235057 Loop time of 4.21e-07 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 7.4879101811205579509 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 7.4879101811205579509 z final -5.997333806147905122 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 7.4879101811205579509 z final -5.997333806147905122 5.997333806147905122 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 7.4879101811205579509 z final -5.997333806147905122 5.997333806147905122 xy final -2.3988040112108629804e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 7.4879101811205579509 z final -5.997333806147905122 5.997333806147905122 xy final -2.3988040112108629804e-06 xz final -0.58846492908348957407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3458384518336075075 8.3458384518336075075 y final -7.4879101811205579509 7.4879101811205579509 z final -5.997333806147905122 5.997333806147905122 xy final -2.3988040112108629804e-06 xz final -0.58846492908348957407 yz final -9.1130591628549947676e-07 remap Changing box ... triclinic box = (-8.3458385 -7.4860466 -5.9958412) to (8.3458385 7.4860466 5.9958412) with tilt (-2.398207e-06 -0.58831847 -9.1107911e-07) triclinic box = (-8.3458385 -7.4879102 -5.9958412) to (8.3458385 7.4879102 5.9958412) with tilt (-2.398207e-06 -0.58831847 -9.1107911e-07) triclinic box = (-8.3458385 -7.4879102 -5.9973338) to (8.3458385 7.4879102 5.9973338) with tilt (-2.398207e-06 -0.58831847 -9.1107911e-07) triclinic box = (-8.3458385 -7.4879102 -5.9973338) to (8.3458385 7.4879102 5.9973338) with tilt (-2.398804e-06 -0.58831847 -9.1107911e-07) triclinic box = (-8.3458385 -7.4879102 -5.9973338) to (8.3458385 7.4879102 5.9973338) with tilt (-2.398804e-06 -0.58846493 -9.1107911e-07) triclinic box = (-8.3458385 -7.4879102 -5.9973338) to (8.3458385 7.4879102 5.9973338) with tilt (-2.398804e-06 -0.58846493 -9.1130592e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920657 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020290478 estimated relative force accuracy = 6.1104171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.10414129 -3.8233418 -14993.855 -14218.586 -14177.435 0.10290975 -1374.1831 0.055582917 -88.168356 -14797.785 -14032.654 -13992.04 0.10156403 -1356.2133 0.054856074 Loop time of 4.4e-07 on 1 procs for 0 steps with 216 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90504 ave 90504 max 90504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90504 Ave neighs/atom = 419 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 7.4897737725046109603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 7.4897737725046109603 z final -5.9988264228243979304 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 7.4897737725046109603 z final -5.9988264228243979304 5.9988264228243979304 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 7.4897737725046109603 z final -5.9988264228243979304 5.9988264228243979304 xy final -2.3994010256486955945e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 7.4897737725046109603 z final -5.9988264228243979304 5.9988264228243979304 xy final -2.3994010256486955945e-06 xz final -0.58861138625847309047 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3479155644398392866 8.3479155644398392866 y final -7.4897737725046109603 7.4897737725046109603 z final -5.9988264228243979304 5.9988264228243979304 xy final -2.3994010256486955945e-06 xz final -0.58861138625847309047 yz final -9.1153272213823364399e-07 remap Changing box ... triclinic box = (-8.3479156 -7.4879102 -5.9973338) to (8.3479156 7.4879102 5.9973338) with tilt (-2.398804e-06 -0.58846493 -9.1130592e-07) triclinic box = (-8.3479156 -7.4897738 -5.9973338) to (8.3479156 7.4897738 5.9973338) with tilt (-2.398804e-06 -0.58846493 -9.1130592e-07) triclinic box = (-8.3479156 -7.4897738 -5.9988264) to (8.3479156 7.4897738 5.9988264) with tilt (-2.398804e-06 -0.58846493 -9.1130592e-07) triclinic box = (-8.3479156 -7.4897738 -5.9988264) to (8.3479156 7.4897738 5.9988264) with tilt (-2.399401e-06 -0.58846493 -9.1130592e-07) triclinic box = (-8.3479156 -7.4897738 -5.9988264) to (8.3479156 7.4897738 5.9988264) with tilt (-2.399401e-06 -0.58861139 -9.1130592e-07) triclinic box = (-8.3479156 -7.4897738 -5.9988264) to (8.3479156 7.4897738 5.9988264) with tilt (-2.399401e-06 -0.58861139 -9.1153272e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205349 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020304185 estimated relative force accuracy = 6.1145451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.10992944 -3.8232457 -15735.435 -14960.581 -14919.136 0.10140035 -1373.979 0.056034024 -88.16614 -15529.667 -14764.945 -14724.042 0.10007436 -1356.0118 0.055301282 Loop time of 4.41e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90360 ave 90360 max 90360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90360 Ave neighs/atom = 418.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 7.4916373638886613051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 7.4916373638886613051 z final -6.0003190395008898506 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 7.4916373638886613051 z final -6.0003190395008898506 6.0003190395008898506 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 7.4916373638886613051 z final -6.0003190395008898506 6.0003190395008898506 xy final -2.399998040086527785e-06 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 7.4916373638886613051 z final -6.0003190395008898506 6.0003190395008898506 xy final -2.399998040086527785e-06 xz final -0.58875784343345649585 yz final $(v_currscale*v_yz_orig) remap change_box all x final -8.3499926770460692893 8.3499926770460692893 y final -7.4916373638886613051 7.4916373638886613051 z final -6.0003190395008898506 6.0003190395008898506 xy final -2.399998040086527785e-06 xz final -0.58875784343345649585 yz final -9.1175952799096759946e-07 remap Changing box ... triclinic box = (-8.3499927 -7.4897738 -5.9988264) to (8.3499927 7.4897738 5.9988264) with tilt (-2.399401e-06 -0.58861139 -9.1153272e-07) triclinic box = (-8.3499927 -7.4916374 -5.9988264) to (8.3499927 7.4916374 5.9988264) with tilt (-2.399401e-06 -0.58861139 -9.1153272e-07) triclinic box = (-8.3499927 -7.4916374 -6.000319) to (8.3499927 7.4916374 6.000319) with tilt (-2.399401e-06 -0.58861139 -9.1153272e-07) triclinic box = (-8.3499927 -7.4916374 -6.000319) to (8.3499927 7.4916374 6.000319) with tilt (-2.399998e-06 -0.58861139 -9.1153272e-07) triclinic box = (-8.3499927 -7.4916374 -6.000319) to (8.3499927 7.4916374 6.000319) with tilt (-2.399998e-06 -0.58875784 -9.1153272e-07) triclinic box = (-8.3499927 -7.4916374 -6.000319) to (8.3499927 7.4916374 6.000319) with tilt (-2.399998e-06 -0.58875784 -9.1175953e-07) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204129 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020317901 estimated relative force accuracy = 6.1186757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0.11571763 -3.8231443 -16476.153 -15701.826 -15660 0.10282319 -1373.7418 0.05643181 -88.163802 -16260.699 -15496.498 -15455.219 0.1014786 -1355.7778 0.055693866 Loop time of 5.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90288 ave 90288 max 90288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90288 Ave neighs/atom = 418 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 237.3773582949786487 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 $(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 -8.3063733123152321269 8.3063733123152321269 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 -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 $(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 -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 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 -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 $(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 -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 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 -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final -2.3874607368920458548e-06 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final -2.3874607368920458548e-06 xz final -0.58568224275880420571 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -8.3063733123152321269 8.3063733123152321269 y final -7.4525019448235720887 7.4525019448235720887 z final -5.9689740892945426509 5.9689740892945426509 xy final -2.3874607368920458548e-06 xz final -0.58568224275880420571 yz final -9.0699660508355220525e-07 remap Changing box ... triclinic box = (-8.3063733 -7.4916374 -6.000319) to (8.3063733 7.4916374 6.000319) with tilt (-2.399998e-06 -0.58875784 -9.1175953e-07) triclinic box = (-8.3063733 -7.4525019 -6.000319) to (8.3063733 7.4525019 6.000319) with tilt (-2.399998e-06 -0.58875784 -9.1175953e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.399998e-06 -0.58875784 -9.1175953e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58875784 -9.1175953e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58568224 -9.1175953e-07) triclinic box = (-8.3063733 -7.4525019 -5.9689741) to (8.3063733 7.4525019 5.9689741) with tilt (-2.3874607e-06 -0.58568224 -9.0699661e-07) # 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) = 0.29229779 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020031572 estimated relative force accuracy = 6.0324485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3404 0 -3.8243001 -776.96477 12.526987 42.869959 0.10164761 -1379.8431 0.054966221 -88.190457 -766.80461 12.363174 42.30936 0.10031839 -1361.7993 0.054247443 3415 0 -3.8243144 -46.112281 41.027251 4.2102116 0.017002038 -90.206633 0.0029062393 -88.190786 -45.509283 40.490749 4.1551558 0.016779707 -89.027025 0.0028682352 Loop time of 0.145062 on 1 procs for 11 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.1904571618323 -88.190786156961 -88.190786156961 Force two-norm initial, final = 88.125285 5.9088269 Force max component initial, final = 81.659105 5.3019439 Final line search alpha, max atom move = 7.3675808e-08 3.90625e-07 Iterations, force evaluations = 11 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054032 | 0.054032 | 0.054032 | 0.0 | 37.25 Bond | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 1.73 Kspace | 0.031948 | 0.031948 | 0.031948 | 0.0 | 22.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057913 | 0.00057913 | 0.00057913 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4275e-05 | 2.4275e-05 | 2.4275e-05 | 0.0 | 0.02 Other | | 0.05596 | | | 38.58 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29231052 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020011697 estimated relative force accuracy = 6.026463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 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) = 14.34 | 14.34 | 14.34 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3415 0.025302936 -3.8243144 -46.712598 39.578133 3.2310921 0.017000228 -89.572903 0.0029036368 -88.190786 -46.10175 39.06058 3.18884 0.016777921 -88.401582 0.0028656667 3572 0.00080084779 -3.8243236 -995.64497 -532.19212 -511.12018 0.051533168 -821.34026 0.026124478 -88.190998 -982.62518 -525.23278 -504.43639 0.050859282 -810.59981 0.025782856 Loop time of 0.483211 on 1 procs for 157 steps with 216 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 = -88.190786151328 -88.1909977030173 -88.1909984838765 Force two-norm initial, final = 7.7415028 0.22986753 Force max component initial, final = 0.58349957 0.018467989 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 157 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29372 | 0.29372 | 0.29372 | 0.0 | 60.78 Bond | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.58 Kspace | 0.17291 | 0.17291 | 0.17291 | 0.0 | 35.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031574 | 0.0031574 | 0.0031574 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009597 | | | 0.20 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91368 Ave neighs/atom = 423 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (16.6066460814308, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-1.22138898364704e-06, 14.9064472311811, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-0.601464352052203, -3.77954079109032e-07, 11.9383249710432) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -3.82432362135188 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 16.6066460814308 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 14.9064472311811 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 11.9383249710432 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -1.22138898364704e-06 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -0.601464352052203 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -3.77954079109032e-07 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -3.82432362135188 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) = 0.29231052 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020011697 estimated relative force accuracy = 6.026463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 22599 8640 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:17